element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B6C4D3_mC128_15_3f_6f_4f_3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6686', '0.93453825', '2.9278095', '99.9993', '0.40557656', '0.84370981', '0.063763625', '0.37187215', '0.56059739', '0.12757287', '0.29073513', '0.3511762', '0.20720689', '0.5640169', '0.83071454', '8.1039475e-05', '0.5490771', '0.62084613', '0.042249231', '0.24438261', '0.81610693', '0.12612864', '0.2702271', '0.6373688', '0.20401538', '0.86031201', '0.6964231', '0.13719997', '0.30999034', '0.070852698', '0.20038697', '0.51303874', '0.75562078', '0.032309949', '0.33742263', '0.74273151', '0.1084826', '0.30076912', '0.52283514', '0.17903558', '0.32562457', '0.19507781', '0.17907575', '0.36052104', '0.011530674', '0.056918652', '0.45697518', '0.44756556', '0.10228249', '0.24479053', '0.35137764', '0.25863792'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[4.0557656e-01 8.4370981e-01 6.3763625e-02] [8.7187215e-01 6.0597390e-02 1.2757287e-01] [7.9073513e-01 8.5117620e-01 2.0720689e-01] [5.6401690e-01 8.3071454e-01 8.1039475e-05] [5.4907710e-01 6.2084613e-01 4.2249231e-02] [7.4438261e-01 3.1610693e-01 1.2612864e-01] [7.7022710e-01 1.3736880e-01 2.0401538e-01] [3.6031201e-01 1.9642310e-01 1.3719997e-01] [3.0999034e-01 7.0852698e-02 2.0038697e-01] [5.1303874e-01 7.5562078e-01 3.2309949e-02] [8.3742263e-01 2.4273151e-01 1.0848260e-01] [8.0076912e-01 2.2835140e-02 1.7903558e-01] [3.2562457e-01 1.9507781e-01 1.7907575e-01] [3.6052104e-01 1.1530674e-02 5.6918652e-02] [4.5697518e-01 4.4756556e-01 1.0228249e-01] [7.4479053e-01 8.5137764e-01 2.5863792e-01]] spacegroup = 15 cell = [[7.6686, 0, 0], [0, 7.1666, 0], [-3.8985134762674, 0, 22.111148263158]] ========================================= Step Time Energy fmax BFGS: 0 10:13:00 -574.204741 23.688781 BFGS: 1 10:13:00 -594.765954 12.306492 BFGS: 2 10:13:01 -591.497434 18.478256 BFGS: 3 10:13:01 -601.869804 16.743613 BFGS: 4 10:13:01 -585.750250 31.452532 BFGS: 5 10:13:01 -595.259183 24.031246 BFGS: 6 10:13:02 -606.313787 20.106155 BFGS: 7 10:13:02 -603.850322 17.268154 BFGS: 8 10:13:03 -612.585210 9.938075 BFGS: 9 10:13:04 -609.201084 27.752752 BFGS: 10 10:13:05 -613.200256 14.737448 BFGS: 11 10:13:05 -606.005247 21.387956 BFGS: 12 10:13:06 -614.558800 12.470832 BFGS: 13 10:13:06 -607.771526 24.516585 BFGS: 14 10:13:08 -615.652865 18.360832 BFGS: 15 10:13:08 -608.819065 21.473824 BFGS: 16 10:13:09 -615.530487 13.085916 BFGS: 17 10:13:09 -611.110113 19.582651 BFGS: 18 10:13:10 -617.712068 19.434308 BFGS: 19 10:13:12 -609.898639 21.196536 BFGS: 20 10:13:13 -616.146268 13.466364 BFGS: 21 10:13:13 -613.746938 19.216358 BFGS: 22 10:13:14 -618.908188 6.832277 BFGS: 23 10:13:16 -617.242853 12.564729 BFGS: 24 10:13:17 -619.058854 10.193422 BFGS: 25 10:13:18 -617.139966 18.358332 BFGS: 26 10:13:19 -620.353645 22.622495 BFGS: 27 10:13:19 -610.503685 19.278143 BFGS: 28 10:13:20 -617.836999 16.814788 BFGS: 29 10:13:21 -614.830974 30.040359 BFGS: 30 10:13:22 -620.535186 10.703374 BFGS: 31 10:13:23 -621.424765 9.805787 BFGS: 32 10:13:24 -620.580320 25.370624 BFGS: 33 10:13:25 -621.995499 6.219039 BFGS: 34 10:13:26 -622.210862 2.335318 BFGS: 35 10:13:26 -622.301302 1.606840 BFGS: 36 10:13:27 -622.366889 0.480868 BFGS: 37 10:13:28 -622.482649 0.865232 BFGS: 38 10:13:29 -622.554500 0.896744 BFGS: 39 10:13:30 -622.618921 0.663349 BFGS: 40 10:13:31 -622.673242 0.713690 BFGS: 41 10:13:32 -622.741802 0.775732 BFGS: 42 10:13:33 -622.807224 0.608384 BFGS: 43 10:13:34 -622.860877 0.498083 BFGS: 44 10:13:35 -622.929659 0.563422 BFGS: 45 10:13:35 -622.997889 0.704130 BFGS: 46 10:13:36 -623.062283 0.821257 BFGS: 47 10:13:37 -623.128274 0.920266 BFGS: 48 10:13:38 -623.190443 0.967786 BFGS: 49 10:13:39 -623.248155 0.995018 BFGS: 50 10:13:40 -623.299976 0.951366 BFGS: 51 10:13:40 -623.344732 0.962544 BFGS: 52 10:13:41 -623.399695 0.931102 BFGS: 53 10:13:42 -623.476955 0.819744 BFGS: 54 10:13:42 -623.520272 0.817317 BFGS: 55 10:13:43 -623.570357 0.844248 BFGS: 56 10:13:44 -623.597286 0.851941 BFGS: 57 10:13:46 -623.639375 0.845997 BFGS: 58 10:13:47 -623.681396 0.846070 BFGS: 59 10:13:48 -623.721131 0.813996 BFGS: 60 10:13:48 -623.759212 0.802539 BFGS: 61 10:13:49 -623.794611 0.732838 BFGS: 62 10:13:50 -623.815886 0.715999 BFGS: 63 10:13:51 -623.848892 0.584266 BFGS: 64 10:13:52 -623.877754 0.561717 BFGS: 65 10:13:52 -623.927411 0.541292 BFGS: 66 10:13:53 -623.964873 0.844932 BFGS: 67 10:13:53 -624.002856 0.382602 BFGS: 68 10:13:54 -624.034052 0.960162 BFGS: 69 10:13:55 -624.073717 0.512109 BFGS: 70 10:13:56 -624.131829 0.548794 BFGS: 71 10:13:56 -624.162172 0.388164 BFGS: 72 10:13:57 -624.182450 0.275497 BFGS: 73 10:13:57 -624.200845 0.202740 BFGS: 74 10:13:58 -624.217018 0.219931 BFGS: 75 10:13:59 -624.231698 0.236054 BFGS: 76 10:14:00 -624.245370 0.320590 BFGS: 77 10:14:00 -624.258309 0.338878 BFGS: 78 10:14:03 -624.270319 0.397878 BFGS: 79 10:14:04 -624.282050 0.469079 BFGS: 80 10:14:06 -624.292979 0.491971 BFGS: 81 10:14:08 -624.424368 0.551092 BFGS: 82 10:14:10 -624.439604 1.507406 BFGS: 83 10:14:12 -624.472160 0.659989 BFGS: 84 10:14:17 -624.506230 0.678978 BFGS: 85 10:14:23 -624.557219 0.679617 BFGS: 86 10:14:28 -624.590494 0.768164 BFGS: 87 10:14:30 -624.623953 0.993571 BFGS: 88 10:14:32 -624.658628 1.104808 BFGS: 89 10:14:34 -624.696416 1.434482 BFGS: 90 10:14:36 -624.761264 1.498865 BFGS: 91 10:14:38 -624.836970 0.991652 BFGS: 92 10:14:40 -624.931705 1.077844 BFGS: 93 10:14:42 -625.160880 0.839265 BFGS: 94 10:14:46 -625.725043 1.474543 BFGS: 95 10:14:47 -625.976630 2.756314 BFGS: 96 10:14:49 -626.210820 4.575815 BFGS: 97 10:14:51 -626.330458 1.595128 BFGS: 98 10:14:52 -626.475525 3.294451 BFGS: 99 10:14:54 -626.641971 2.350745 BFGS: 100 10:14:56 -626.756775 1.028735 BFGS: 101 10:14:58 -626.837285 0.830056 BFGS: 102 10:15:00 -626.923150 0.975908 BFGS: 103 10:15:01 -626.992603 0.973582 BFGS: 104 10:15:04 -627.048045 0.815258 BFGS: 105 10:15:06 -627.102557 0.713179 BFGS: 106 10:15:07 -627.149800 0.497969 BFGS: 107 10:15:10 -627.194225 0.575160 BFGS: 108 10:15:14 -627.232712 0.482345 BFGS: 109 10:15:16 -627.270007 0.411129 BFGS: 110 10:15:17 -627.305050 0.405154 BFGS: 111 10:15:18 -627.343492 0.359051 BFGS: 112 10:15:19 -627.373806 0.375327 BFGS: 113 10:15:20 -627.402387 0.354452 BFGS: 114 10:15:21 -627.428212 0.350724 BFGS: 115 10:15:22 -627.452216 0.338134 BFGS: 116 10:15:23 -627.474980 0.321685 BFGS: 117 10:15:25 -627.496529 0.323006 BFGS: 118 10:15:26 -627.517593 0.358754 BFGS: 119 10:15:28 -627.538714 0.389093 BFGS: 120 10:15:30 -627.572025 0.419243 BFGS: 121 10:15:33 -627.590736 0.439006 BFGS: 122 10:15:34 -627.608457 0.459140 BFGS: 123 10:15:36 -627.628209 0.468531 BFGS: 124 10:15:37 -627.643567 0.473046 BFGS: 125 10:15:38 -627.658778 0.469042 BFGS: 126 10:15:41 -627.673139 0.459698 BFGS: 127 10:15:43 -627.702233 0.443640 BFGS: 128 10:15:45 -627.719642 0.418793 BFGS: 129 10:15:46 -627.731989 0.392627 BFGS: 130 10:15:48 -627.743979 0.422857 BFGS: 131 10:15:49 -627.755815 0.467157 BFGS: 132 10:15:50 -627.774412 0.510970 BFGS: 133 10:15:51 -627.786269 0.551250 BFGS: 134 10:15:52 -627.798479 0.588478 BFGS: 135 10:15:54 -627.811035 0.622582 BFGS: 136 10:15:56 -627.823608 0.652277 BFGS: 137 10:15:59 -627.837086 0.675874 BFGS: 138 10:16:01 -627.854142 0.699560 BFGS: 139 10:16:03 -627.868003 0.719675 BFGS: 140 10:16:05 -627.882173 0.732978 BFGS: 141 10:16:07 -627.909765 0.744443 BFGS: 142 10:16:07 -627.934991 0.757725 BFGS: 143 10:16:08 -627.949157 0.763218 BFGS: 144 10:16:08 -627.963511 0.767171 BFGS: 145 10:16:10 -627.980162 0.785494 BFGS: 146 10:16:12 -627.994713 0.809106 BFGS: 147 10:16:14 -628.009140 0.830068 BFGS: 148 10:16:16 -628.023523 0.848617 BFGS: 149 10:16:17 -628.039773 0.864214 BFGS: 150 10:16:18 -628.053905 0.877519 BFGS: 151 10:16:20 -628.067932 0.888426 BFGS: 152 10:16:21 -628.081842 0.897064 BFGS: 153 10:16:22 -628.095644 0.903717 BFGS: 154 10:16:24 -628.126177 0.908409 BFGS: 155 10:16:25 -628.139410 0.909436 BFGS: 156 10:16:26 -628.152846 0.914492 BFGS: 157 10:16:28 -628.166168 0.915149 BFGS: 158 10:16:31 -628.179469 0.914630 BFGS: 159 10:16:31 -628.192680 0.912396 BFGS: 160 10:16:32 -628.205833 0.908892 BFGS: 161 10:16:35 -628.218905 0.904187 BFGS: 162 10:16:38 -628.231910 0.898392 BFGS: 163 10:16:39 -628.244871 0.891643 BFGS: 164 10:16:42 -628.257717 0.883757 BFGS: 165 10:16:43 -628.270490 0.875824 BFGS: 166 10:16:47 -628.283181 0.866738 BFGS: 167 10:16:48 -628.295822 0.857036 BFGS: 168 10:16:49 -628.308396 0.846645 BFGS: 169 10:16:50 -628.320914 0.835740 BFGS: 170 10:16:52 -628.333371 0.824297 BFGS: 171 10:16:52 -628.345773 0.812426 BFGS: 172 10:16:53 -628.358119 0.800142 BFGS: 173 10:16:54 -628.370411 0.787493 BFGS: 174 10:16:55 -628.382649 0.774522 BFGS: 175 10:16:56 -628.385593 0.761300 BFGS: 176 10:16:56 -628.397505 0.750088 BFGS: 177 10:16:57 -628.409549 0.737855 BFGS: 178 10:16:57 -628.421537 0.723275 BFGS: 179 10:16:57 -628.433397 0.709071 BFGS: 180 10:16:58 -628.443336 0.694596 BFGS: 181 10:16:59 -628.455174 0.680983 BFGS: 182 10:16:59 -628.466984 0.666969 BFGS: 183 10:17:00 -628.478777 0.653004 BFGS: 184 10:17:01 -628.490547 0.638945 BFGS: 185 10:17:02 -628.502293 0.624794 BFGS: 186 10:17:02 -628.514018 0.610582 BFGS: 187 10:17:08 -628.529300 0.596314 BFGS: 188 10:17:12 -628.540897 0.581302 BFGS: 189 10:17:19 -628.552498 0.567596 BFGS: 190 10:17:24 -628.564063 0.553551 BFGS: 191 10:17:28 -628.575619 0.539665 BFGS: 192 10:17:29 -628.587146 0.525575 BFGS: 193 10:17:33 -628.598654 0.511594 BFGS: 194 10:17:34 -628.610137 0.497549 BFGS: 195 10:17:36 -628.621574 0.483867 BFGS: 196 10:17:41 -628.655840 0.479000 BFGS: 197 10:17:45 -628.667700 0.455668 BFGS: 198 10:17:49 -628.679084 0.435378 BFGS: 199 10:17:51 -628.690548 0.421012 BFGS: 200 10:17:55 -628.704533 0.405198 BFGS: 201 10:17:56 -628.715741 0.392237 BFGS: 202 10:17:57 -628.721573 0.382894 BFGS: 203 10:17:58 -628.732334 0.397948 BFGS: 204 10:17:59 -628.743411 0.379006 BFGS: 205 10:18:01 -628.754316 0.368802 BFGS: 206 10:18:02 -628.765215 0.358206 BFGS: 207 10:18:04 -628.787698 0.364994 BFGS: 208 10:18:05 -628.797138 0.370783 BFGS: 209 10:18:08 -628.807741 0.375478 BFGS: 210 10:18:10 -628.818261 0.381151 BFGS: 211 10:18:13 -628.828810 0.384543 BFGS: 212 10:18:16 -628.866372 0.390150 BFGS: 213 10:18:18 -628.877421 0.389831 BFGS: 214 10:18:19 -628.888084 0.396219 BFGS: 215 10:18:21 -628.903472 0.400723 BFGS: 216 10:18:24 -628.913834 0.405132 BFGS: 217 10:18:26 -628.927804 0.407539 BFGS: 218 10:18:27 -628.938326 0.410334 BFGS: 219 10:18:29 -628.948710 0.411910 BFGS: 220 10:18:30 -628.959069 0.414293 BFGS: 221 10:18:32 -628.969421 0.416162 BFGS: 222 10:18:33 -628.979751 0.420959 BFGS: 223 10:18:34 -628.990064 0.427387 BFGS: 224 10:18:35 -629.000353 0.433466 BFGS: 225 10:18:37 -629.012239 0.439444 BFGS: 226 10:18:38 -629.022439 0.443689 BFGS: 227 10:18:39 -629.027688 0.450078 BFGS: 228 10:18:41 -629.037782 0.454391 BFGS: 229 10:18:42 -629.047907 0.459163 BFGS: 230 10:18:43 -629.058006 0.463699 BFGS: 231 10:18:44 -629.068093 0.468426 BFGS: 232 10:18:45 -629.078154 0.472930 BFGS: 233 10:18:46 -629.089436 0.477452 BFGS: 234 10:18:46 -629.101711 0.548742 BFGS: 235 10:18:49 -629.113270 0.551711 BFGS: 236 10:18:50 -629.124638 0.572659 BFGS: 237 10:18:51 -629.135724 0.577492 BFGS: 238 10:18:52 -629.146638 0.592235 BFGS: 239 10:18:54 -629.157355 0.597899 BFGS: 240 10:18:56 -629.168746 0.609427 BFGS: 241 10:18:58 -629.179189 0.615031 BFGS: 242 10:18:59 -629.190544 0.627457 BFGS: 243 10:19:00 -629.200838 0.631039 BFGS: 244 10:19:01 -629.210948 0.640203 BFGS: 245 10:19:02 -629.227412 0.642961 BFGS: 246 10:19:03 -629.237393 0.649174 BFGS: 247 10:19:06 -629.247316 0.653106 BFGS: 248 10:19:07 -629.257177 0.659028 BFGS: 249 10:19:08 -629.266987 0.662329 BFGS: 250 10:19:10 -629.276751 0.667309 BFGS: 251 10:19:11 -629.289344 0.670158 BFGS: 252 10:19:13 -629.299101 0.675149 BFGS: 253 10:19:15 -629.311551 0.677035 BFGS: 254 10:19:16 -629.321079 0.680552 BFGS: 255 10:19:17 -629.330644 0.679675 BFGS: 256 10:19:18 -629.340169 0.683124 BFGS: 257 10:19:19 -629.349711 0.682329 BFGS: 258 10:19:20 -629.359238 0.688237 BFGS: 259 10:19:21 -629.372565 0.687087 BFGS: 260 10:19:22 -629.381965 0.691703 BFGS: 261 10:19:23 -629.405797 0.686537 BFGS: 262 10:19:23 -629.415373 0.701019 BFGS: 263 10:19:24 -629.424845 0.693561 BFGS: 264 10:19:26 -629.434350 0.699595 BFGS: 265 10:19:28 -629.443842 0.695033 BFGS: 266 10:19:29 -629.453351 0.698879 BFGS: 267 10:19:31 -629.462863 0.695442 BFGS: 268 10:19:33 -629.476282 0.698468 BFGS: 269 10:19:35 -629.485850 0.695933 BFGS: 270 10:19:36 -629.498385 0.696609 BFGS: 271 10:19:36 -629.507969 0.695046 BFGS: 272 10:19:38 -629.517577 0.698479 BFGS: 273 10:19:39 -629.527183 0.695178 BFGS: 274 10:19:39 -629.536821 0.696231 BFGS: 275 10:19:40 -629.546466 0.692792 BFGS: 276 10:19:44 -629.556135 0.693079 BFGS: 277 10:19:46 -629.565801 0.689147 BFGS: 278 10:19:47 -629.575496 0.689267 BFGS: 279 10:19:48 -629.585209 0.685764 BFGS: 280 10:19:49 -629.594942 0.685160 BFGS: 281 10:19:50 -629.604657 0.681809 BFGS: 282 10:19:51 -629.614440 0.680672 BFGS: 283 10:19:51 -629.624245 0.677328 BFGS: 284 10:19:52 -629.645549 0.674315 BFGS: 285 10:19:53 -629.655010 0.671103 BFGS: 286 10:19:53 -629.664646 0.664207 BFGS: 287 10:19:54 -629.674314 0.664061 BFGS: 288 10:19:56 -629.684049 0.658131 BFGS: 289 10:19:57 -629.693854 0.657556 BFGS: 290 10:19:58 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0.046095 BFGS: 9848 11:45:32 -633.182058 0.045216 BFGS: 9849 11:45:32 -633.209764 0.261146 BFGS: 9850 11:45:33 -633.182249 0.044425 BFGS: 9851 11:45:33 -633.182380 0.043880 BFGS: 9852 11:45:33 -633.208953 0.258628 BFGS: 9853 11:45:34 -633.200874 0.112964 BFGS: 9854 11:45:34 -633.181876 0.045890 BFGS: 9855 11:45:34 -633.182088 0.045039 BFGS: 9856 11:45:34 -633.209692 0.260962 BFGS: 9857 11:45:35 -633.182277 0.044282 BFGS: 9858 11:45:35 -633.182406 0.044017 BFGS: 9859 11:45:36 -633.208883 0.258358 BFGS: 9860 11:45:36 -633.210127 0.261705 BFGS: 9861 11:45:37 -633.181903 0.046095 BFGS: 9862 11:45:37 -633.182106 0.045168 BFGS: 9863 11:45:37 -633.209649 0.260773 BFGS: 9864 11:45:38 -633.182293 0.044308 BFGS: 9865 11:45:38 -633.196988 0.107600 BFGS: 9866 11:45:38 -633.182333 0.044113 BFGS: 9867 11:45:38 -633.182360 0.043997 BFGS: 9868 11:45:39 -633.209006 0.258682 BFGS: 9869 11:45:39 -633.200918 0.112490 BFGS: 9870 11:45:39 -633.181855 0.046036 BFGS: 9871 11:45:40 -633.182070 0.045158 BFGS: 9872 11:45:40 -633.209738 0.261065 BFGS: 9873 11:45:40 -633.182260 0.044376 BFGS: 9874 11:45:41 -633.182390 0.043849 BFGS: 9875 11:45:41 -633.208928 0.258519 BFGS: 9876 11:45:41 -633.200853 0.113169 BFGS: 9877 11:45:42 -633.181886 0.045834 BFGS: 9878 11:45:42 -633.182098 0.044993 BFGS: 9879 11:45:42 -633.209670 0.260884 BFGS: 9880 11:45:43 -633.182286 0.044243 BFGS: 9881 11:45:43 -633.197004 0.106276 BFGS: 9882 11:45:44 -633.182326 0.044092 BFGS: 9883 11:45:44 -633.182354 0.043994 BFGS: 9884 11:45:44 -633.209024 0.258636 BFGS: 9885 11:45:44 -633.200933 0.112289 BFGS: 9886 11:45:44 -633.181848 0.045853 BFGS: 9887 11:45:45 -633.182063 0.045087 BFGS: 9888 11:45:45 -633.209753 0.261042 BFGS: 9889 11:45:45 -633.182254 0.044387 BFGS: 9890 11:45:45 -633.182384 0.043890 BFGS: 9891 11:45:45 -633.208943 0.258490 BFGS: 9892 11:45:45 -633.200866 0.112995 BFGS: 9893 11:45:46 -633.181880 0.045778 BFGS: 9894 11:45:46 -633.182093 0.044986 BFGS: 9895 11:45:46 -633.209683 0.260885 BFGS: 9896 11:45:46 -633.182281 0.044271 BFGS: 9897 11:45:47 -633.197014 0.104162 BFGS: 9898 11:45:47 -633.182322 0.044130 BFGS: 9899 11:45:47 -633.182349 0.044033 BFGS: 9900 11:45:48 -633.209035 0.258658 BFGS: 9901 11:45:48 -633.200943 0.112170 BFGS: 9902 11:45:48 -633.181844 0.045861 BFGS: 9903 11:45:48 -633.182060 0.045104 BFGS: 9904 11:45:49 -633.209763 0.261063 BFGS: 9905 11:45:49 -633.182250 0.044409 BFGS: 9906 11:45:49 -633.182381 0.043913 BFGS: 9907 11:45:50 -633.208953 0.258518 BFGS: 9908 11:45:50 -633.200873 0.112913 BFGS: 9909 11:45:50 -633.181877 0.045796 BFGS: 9910 11:45:51 -633.182089 0.045004 BFGS: 9911 11:45:51 -633.209691 0.260911 BFGS: 9912 11:45:51 -633.182278 0.044288 BFGS: 9913 11:45:52 -633.182407 0.044028 BFGS: 9914 11:45:52 -633.208883 0.258295 BFGS: 9915 11:45:52 -633.210126 0.261752 BFGS: 9916 11:45:52 -633.181905 0.046064 BFGS: 9917 11:45:53 -633.182107 0.045160 BFGS: 9918 11:45:53 -633.209649 0.260746 BFGS: 9919 11:45:53 -633.182294 0.044316 BFGS: 9920 11:45:54 -633.196987 0.107650 BFGS: 9921 11:45:54 -633.182334 0.044121 BFGS: 9922 11:45:54 -633.182361 0.044005 BFGS: 9923 11:45:54 -633.209006 0.258660 BFGS: 9924 11:45:55 -633.200918 0.112489 BFGS: 9925 11:45:55 -633.181856 0.046043 BFGS: 9926 11:45:55 -633.182071 0.045165 BFGS: 9927 11:45:56 -633.209737 0.261063 BFGS: 9928 11:45:56 -633.182260 0.044382 BFGS: 9929 11:45:56 -633.182390 0.043850 BFGS: 9930 11:45:57 -633.208929 0.258502 BFGS: 9931 11:45:57 -633.210166 0.261466 BFGS: 9932 11:45:58 -633.181887 0.046206 BFGS: 9933 11:45:58 -633.182091 0.045259 BFGS: 9934 11:45:58 -633.209688 0.260895 BFGS: 9935 11:45:59 -633.182279 0.044383 BFGS: 9936 11:45:59 -633.197017 0.102361 BFGS: 9937 11:45:59 -633.182321 0.044199 BFGS: 9938 11:45:59 -633.182349 0.044080 BFGS: 9939 11:46:00 -633.209040 0.258789 BFGS: 9940 11:46:00 -633.200945 0.112191 BFGS: 9941 11:46:00 -633.181844 0.046110 BFGS: 9942 11:46:01 -633.182059 0.045225 BFGS: 9943 11:46:01 -633.209766 0.261139 BFGS: 9944 11:46:01 -633.182250 0.044431 BFGS: 9945 11:46:01 -633.182380 0.043884 BFGS: 9946 11:46:02 -633.208957 0.258606 BFGS: 9947 11:46:02 -633.200875 0.112954 BFGS: 9948 11:46:02 -633.181877 0.045901 BFGS: 9949 11:46:03 -633.182089 0.045046 BFGS: 9950 11:46:03 -633.209694 0.260952 BFGS: 9951 11:46:03 -633.182277 0.044287 BFGS: 9952 11:46:04 -633.182406 0.044021 BFGS: 9953 11:46:04 -633.208887 0.258332 BFGS: 9954 11:46:04 -633.210128 0.261747 BFGS: 9955 11:46:05 -633.181904 0.046104 BFGS: 9956 11:46:05 -633.182107 0.045174 BFGS: 9957 11:46:05 -633.209652 0.260760 BFGS: 9958 11:46:06 -633.182294 0.044313 BFGS: 9959 11:46:06 -633.196988 0.107593 BFGS: 9960 11:46:06 -633.182333 0.044117 BFGS: 9961 11:46:06 -633.182361 0.044000 BFGS: 9962 11:46:07 -633.209010 0.258655 BFGS: 9963 11:46:07 -633.200919 0.112482 BFGS: 9964 11:46:07 -633.181856 0.046046 BFGS: 9965 11:46:08 -633.182071 0.045165 BFGS: 9966 11:46:08 -633.209739 0.261053 BFGS: 9967 11:46:08 -633.182260 0.044381 BFGS: 9968 11:46:09 -633.182390 0.043855 BFGS: 9969 11:46:09 -633.208932 0.258490 BFGS: 9970 11:46:09 -633.210167 0.261411 BFGS: 9971 11:46:10 -633.181887 0.046206 BFGS: 9972 11:46:10 -633.182091 0.045259 BFGS: 9973 11:46:11 -633.209690 0.260884 BFGS: 9974 11:46:11 -633.182279 0.044383 BFGS: 9975 11:46:11 -633.197018 0.101301 BFGS: 9976 11:46:11 -633.182321 0.044202 BFGS: 9977 11:46:12 -633.182349 0.044083 BFGS: 9978 11:46:12 -633.209041 0.258770 BFGS: 9979 11:46:12 -633.200945 0.112189 BFGS: 9980 11:46:13 -633.181844 0.046104 BFGS: 9981 11:46:13 -633.182060 0.045226 BFGS: 9982 11:46:14 -633.209767 0.261144 BFGS: 9983 11:46:14 -633.182250 0.044429 BFGS: 9984 11:46:14 -633.182380 0.043883 BFGS: 9985 11:46:14 -633.208959 0.258589 BFGS: 9986 11:46:14 -633.200876 0.112951 BFGS: 9987 11:46:15 -633.181877 0.045895 BFGS: 9988 11:46:15 -633.182090 0.045043 BFGS: 9989 11:46:15 -633.209695 0.260938 BFGS: 9990 11:46:16 -633.182278 0.044285 BFGS: 9991 11:46:16 -633.182406 0.044031 BFGS: 9992 11:46:17 -633.208889 0.258318 BFGS: 9993 11:46:17 -633.210129 0.261732 BFGS: 9994 11:46:17 -633.181905 0.046099 BFGS: 9995 11:46:18 -633.182107 0.045172 BFGS: 9996 11:46:18 -633.209653 0.260748 BFGS: 9997 11:46:18 -633.182294 0.044312 BFGS: 9998 11:46:19 -633.196988 0.107589 BFGS: 9999 11:46:19 -633.182333 0.044116 BFGS: 10000 11:46:20 -633.182361 0.043999 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04176417883593423 eV/Angstrom Maximum stress component: 0.0009860192609072182 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.39513006 0.90506537 0.06670746] [0.60486994 0.90506537 0.43329254] [0.89513006 0.40506537 0.06670746] [0.10486994 0.40506537 0.43329254] [0.60486994 0.09493463 0.93329254] [0.39513006 0.09493463 0.56670746] [0.10486994 0.59493463 0.93329254] [0.89513006 0.59493463 0.56670746] [0.84403317 0.14995134 0.13292464] [0.15596683 0.14995134 0.36707536] [0.34403317 0.64995134 0.13292464] [0.65596683 0.64995134 0.36707536] [0.15596683 0.85004866 0.86707536] [0.84403317 0.85004866 0.63292464] [0.65596683 0.35004866 0.86707536] [0.34403317 0.35004866 0.63292464] [0.77949475 0.93807166 0.20690927] [0.22050525 0.93807166 0.29309073] [0.27949475 0.43807166 0.20690927] [0.72050525 0.43807166 0.29309073] [0.22050525 0.06192834 0.79309073] [0.77949475 0.06192834 0.70690927] [0.72050525 0.56192834 0.79309073] [0.27949475 0.56192834 0.70690927] [0.55713629 0.85980536 0.99765393] [0.44286371 0.85980536 0.50234607] [0.05713629 0.35980536 0.99765393] [0.94286371 0.35980536 0.50234607] [0.44286371 0.14019464 0.00234607] [0.55713629 0.14019464 0.49765393] [0.94286371 0.64019464 0.00234607] [0.05713629 0.64019464 0.49765393] [0.49743548 0.62486891 0.05925921] [0.50256452 0.62486891 0.44074079] [0.99743548 0.12486891 0.05925921] [0.00256452 0.12486891 0.44074079] [0.50256452 0.37513109 0.94074079] [0.49743548 0.37513109 0.55925921] [0.00256452 0.87513109 0.94074079] [0.99743548 0.87513109 0.55925921] [0.76659463 0.44086391 0.13429949] [0.23340537 0.44086391 0.36570051] [0.26659463 0.94086391 0.13429949] [0.73340537 0.94086391 0.36570051] [0.23340537 0.55913609 0.86570051] [0.76659463 0.55913609 0.63429949] [0.73340537 0.05913609 0.86570051] [0.26659463 0.05913609 0.63429949] [0.72269985 0.25063395 0.21304968] [0.27730015 0.25063395 0.28695032] [0.22269985 0.75063395 0.21304968] [0.77730015 0.75063395 0.28695032] [0.27730015 0.74936605 0.78695032] [0.72269985 0.74936605 0.71304968] [0.77730015 0.24936605 0.78695032] [0.22269985 0.24936605 0.71304968] [0.38247735 0.3214048 0.13823259] [0.61752265 0.3214048 0.36176741] [0.88247735 0.8214048 0.13823259] [0.11752265 0.8214048 0.36176741] [0.61752265 0.6785952 0.86176741] [0.38247735 0.6785952 0.63823259] [0.11752265 0.1785952 0.86176741] [0.88247735 0.1785952 0.63823259] [0.324142 0.13912072 0.21050728] [0.675858 0.13912072 0.28949272] [0.824142 0.63912072 0.21050728] [0.175858 0.63912072 0.28949272] [0.675858 0.86087928 0.78949272] [0.324142 0.86087928 0.71050728] [0.175858 0.36087928 0.78949272] [0.824142 0.36087928 0.71050728] [0.4903288 0.78494637 0.03907506] [0.5096712 0.78494637 0.46092494] [0.9903288 0.28494637 0.03907506] [0.0096712 0.28494637 0.46092494] [0.5096712 0.21505363 0.96092494] [0.4903288 0.21505363 0.53907506] [0.0096712 0.71505363 0.96092494] [0.9903288 0.71505363 0.53907506] [0.83110214 0.33631581 0.11300487] [0.16889786 0.33631581 0.38699513] [0.33110214 0.83631581 0.11300487] [0.66889786 0.83631581 0.38699513] [0.16889786 0.66368419 0.88699513] [0.83110214 0.66368419 0.61300487] [0.66889786 0.16368419 0.88699513] [0.33110214 0.16368419 0.61300487] [0.78088746 0.1127799 0.180693 ] [0.21911254 0.1127799 0.319307 ] [0.28088746 0.6127799 0.180693 ] [0.71911254 0.6127799 0.319307 ] [0.21911254 0.8872201 0.819307 ] [0.78088746 0.8872201 0.680693 ] [0.71911254 0.3872201 0.819307 ] [0.28088746 0.3872201 0.680693 ] [0.33295611 0.27716099 0.18472316] [0.66704389 0.27716099 0.31527684] [0.83295611 0.77716099 0.18472316] [0.16704389 0.77716099 0.31527684] [0.66704389 0.72283901 0.81527684] [0.33295611 0.72283901 0.68472316] [0.16704389 0.22283901 0.81527684] [0.83295611 0.22283901 0.68472316] [0.35923971 0.09630844 0.05206695] [0.64076029 0.09630844 0.44793305] [0.85923971 0.59630844 0.05206695] [0.14076029 0.59630844 0.44793305] [0.64076029 0.90369156 0.94793305] [0.35923971 0.90369156 0.55206695] [0.14076029 0.40369156 0.94793305] [0.85923971 0.40369156 0.55206695] [0.41844538 0.50549062 0.10593264] [0.58155462 0.50549062 0.39406736] [0.91844538 0.00549062 0.10593264] [0.08155462 0.00549062 0.39406736] [0.58155462 0.49450938 0.89406736] [0.41844538 0.49450938 0.60593264] [0.08155462 0.99450938 0.89406736] [0.91844538 0.99450938 0.60593264] [0.7231918 0.93827502 0.25814547] [0.2768082 0.93827502 0.24185453] [0.2231918 0.43827502 0.25814547] [0.7768082 0.43827502 0.24185453] [0.2768082 0.06172498 0.74185453] [0.7231918 0.06172498 0.75814547] [0.7768082 0.56172498 0.74185453] [0.2231918 0.56172498 0.75814547]] cellpar = Cell([[6.411975712836583, 4.5218947336590745e-17, -0.9881737669230527], [3.964327562369763e-17, 6.834727140934729, 8.965963729364655e-18], [-6.063824378816198, -6.969013760515098e-20, 22.355087743988985]]) forces = [[-1.89935972e-03 4.98432386e-04 2.49146129e-03] [ 1.89935972e-03 4.98432386e-04 -2.49146129e-03] [-1.89935972e-03 4.98432386e-04 2.49146129e-03] [ 1.89935972e-03 4.98432386e-04 -2.49146129e-03] [ 1.89935972e-03 -4.98432386e-04 -2.49146129e-03] [-1.89935972e-03 -4.98432386e-04 2.49146129e-03] [ 1.89935972e-03 -4.98432386e-04 -2.49146129e-03] [-1.89935972e-03 -4.98432386e-04 2.49146129e-03] [ 7.49735064e-04 1.25755603e-03 -1.55099420e-03] [-7.49735064e-04 1.25755603e-03 1.55099420e-03] [ 7.49735064e-04 1.25755603e-03 -1.55099420e-03] [-7.49735064e-04 1.25755603e-03 1.55099420e-03] [-7.49735064e-04 -1.25755603e-03 1.55099420e-03] [ 7.49735064e-04 -1.25755603e-03 -1.55099420e-03] [-7.49735064e-04 -1.25755603e-03 1.55099420e-03] [ 7.49735064e-04 -1.25755603e-03 -1.55099420e-03] [ 2.50326993e-02 -1.63283057e-03 -1.63579904e-02] [-2.50326993e-02 -1.63283057e-03 1.63579904e-02] [ 2.50326993e-02 -1.63283057e-03 -1.63579904e-02] [-2.50326993e-02 -1.63283057e-03 1.63579904e-02] [-2.50326993e-02 1.63283057e-03 1.63579904e-02] [ 2.50326993e-02 1.63283057e-03 -1.63579904e-02] [-2.50326993e-02 1.63283057e-03 1.63579904e-02] [ 2.50326993e-02 1.63283057e-03 -1.63579904e-02] [ 9.68409277e-04 7.79608058e-04 -1.44424755e-03] [-9.68409277e-04 7.79608058e-04 1.44424755e-03] [ 9.68409277e-04 7.79608058e-04 -1.44424755e-03] [-9.68409277e-04 7.79608058e-04 1.44424755e-03] [-9.68409277e-04 -7.79608058e-04 1.44424755e-03] [ 9.68409277e-04 -7.79608058e-04 -1.44424755e-03] [-9.68409277e-04 -7.79608058e-04 1.44424755e-03] [ 9.68409277e-04 -7.79608058e-04 -1.44424755e-03] [-1.10774142e-04 -1.44638645e-03 6.23458539e-04] [ 1.10774142e-04 -1.44638645e-03 -6.23458539e-04] [-1.10774142e-04 -1.44638645e-03 6.23458539e-04] [ 1.10774142e-04 -1.44638645e-03 -6.23458539e-04] [ 1.10774142e-04 1.44638645e-03 -6.23458539e-04] [-1.10774142e-04 1.44638645e-03 6.23458539e-04] [ 1.10774142e-04 1.44638645e-03 -6.23458539e-04] [-1.10774142e-04 1.44638645e-03 6.23458539e-04] [ 9.10177528e-06 1.92360160e-06 -3.26159897e-06] [-9.10177528e-06 1.92360160e-06 3.26159897e-06] [ 9.10177528e-06 1.92360160e-06 -3.26159897e-06] [-9.10177528e-06 1.92360160e-06 3.26159897e-06] [-9.10177528e-06 -1.92360160e-06 3.26159897e-06] [ 9.10177528e-06 -1.92360160e-06 -3.26159897e-06] [-9.10177528e-06 -1.92360160e-06 3.26159897e-06] [ 9.10177528e-06 -1.92360160e-06 -3.26159897e-06] [ 2.06817521e-04 2.33980038e-04 -2.10550214e-04] [-2.06817521e-04 2.33980038e-04 2.10550214e-04] [ 2.06817521e-04 2.33980038e-04 -2.10550214e-04] [-2.06817521e-04 2.33980038e-04 2.10550214e-04] [-2.06817521e-04 -2.33980038e-04 2.10550214e-04] [ 2.06817521e-04 -2.33980038e-04 -2.10550214e-04] [-2.06817521e-04 -2.33980038e-04 2.10550214e-04] [ 2.06817521e-04 -2.33980038e-04 -2.10550214e-04] [ 2.83418651e-04 -2.11782152e-04 -4.32551717e-04] [-2.83418651e-04 -2.11782152e-04 4.32551717e-04] [ 2.83418651e-04 -2.11782152e-04 -4.32551717e-04] [-2.83418651e-04 -2.11782152e-04 4.32551717e-04] [-2.83418651e-04 2.11782152e-04 4.32551717e-04] [ 2.83418651e-04 2.11782152e-04 -4.32551717e-04] [-2.83418651e-04 2.11782152e-04 4.32551717e-04] [ 2.83418651e-04 2.11782152e-04 -4.32551717e-04] [ 2.06715676e-04 -1.58483641e-03 5.58128636e-05] [-2.06715676e-04 -1.58483641e-03 -5.58128636e-05] [ 2.06715676e-04 -1.58483641e-03 5.58128636e-05] [-2.06715676e-04 -1.58483641e-03 -5.58128636e-05] [-2.06715676e-04 1.58483641e-03 -5.58128636e-05] [ 2.06715676e-04 1.58483641e-03 5.58128636e-05] [-2.06715676e-04 1.58483641e-03 -5.58128636e-05] [ 2.06715676e-04 1.58483641e-03 5.58128636e-05] [ 4.14529104e-02 -2.57700621e-02 -4.35357882e-03] [-4.14529104e-02 -2.57700621e-02 4.35357882e-03] [ 4.14529104e-02 -2.57700621e-02 -4.35357882e-03] [-4.14529104e-02 -2.57700621e-02 4.35357882e-03] [-4.14529104e-02 2.57700621e-02 4.35357882e-03] [ 4.14529104e-02 2.57700621e-02 -4.35357882e-03] [-4.14529104e-02 2.57700621e-02 4.35357882e-03] [ 4.14529104e-02 2.57700621e-02 -4.35357882e-03] [-7.39984299e-04 -3.32520819e-05 1.02527565e-03] [ 7.39984299e-04 -3.32520819e-05 -1.02527565e-03] [-7.39984299e-04 -3.32520819e-05 1.02527565e-03] [ 7.39984299e-04 -3.32520819e-05 -1.02527565e-03] [ 7.39984299e-04 3.32520819e-05 -1.02527565e-03] [-7.39984299e-04 3.32520819e-05 1.02527565e-03] [ 7.39984299e-04 3.32520819e-05 -1.02527565e-03] [-7.39984299e-04 3.32520819e-05 1.02527565e-03] [ 3.01331966e-03 2.12954375e-02 -1.03659655e-02] [-3.01331966e-03 2.12954375e-02 1.03659655e-02] [ 3.01331966e-03 2.12954375e-02 -1.03659655e-02] [-3.01331966e-03 2.12954375e-02 1.03659655e-02] [-3.01331966e-03 -2.12954375e-02 1.03659655e-02] [ 3.01331966e-03 -2.12954375e-02 -1.03659655e-02] [-3.01331966e-03 -2.12954375e-02 1.03659655e-02] [ 3.01331966e-03 -2.12954375e-02 -1.03659655e-02] [ 8.52272258e-03 -1.95662596e-02 -9.82520283e-03] [-8.52272258e-03 -1.95662596e-02 9.82520283e-03] [ 8.52272258e-03 -1.95662596e-02 -9.82520283e-03] [-8.52272258e-03 -1.95662596e-02 9.82520283e-03] [-8.52272258e-03 1.95662596e-02 9.82520283e-03] [ 8.52272258e-03 1.95662596e-02 -9.82520283e-03] [-8.52272258e-03 1.95662596e-02 9.82520283e-03] [ 8.52272258e-03 1.95662596e-02 -9.82520283e-03] [-4.10749502e-02 2.56960304e-02 1.24181577e-03] [ 4.10749502e-02 2.56960304e-02 -1.24181577e-03] [-4.10749502e-02 2.56960304e-02 1.24181577e-03] [ 4.10749502e-02 2.56960304e-02 -1.24181577e-03] [ 4.10749502e-02 -2.56960304e-02 -1.24181577e-03] [-4.10749502e-02 -2.56960304e-02 1.24181577e-03] [ 4.10749502e-02 -2.56960304e-02 -1.24181577e-03] [-4.10749502e-02 -2.56960304e-02 1.24181577e-03] [ 3.82099532e-04 1.07491659e-04 -6.23327370e-04] [-3.82099532e-04 1.07491659e-04 6.23327370e-04] [ 3.82099532e-04 1.07491659e-04 -6.23327370e-04] [-3.82099532e-04 1.07491659e-04 6.23327370e-04] [-3.82099532e-04 -1.07491659e-04 6.23327370e-04] [ 3.82099532e-04 -1.07491659e-04 -6.23327370e-04] [-3.82099532e-04 -1.07491659e-04 6.23327370e-04] [ 3.82099532e-04 -1.07491659e-04 -6.23327370e-04] [-6.97257209e-03 1.35810803e-04 4.17641788e-02] [ 6.97257209e-03 1.35810803e-04 -4.17641788e-02] [-6.97257209e-03 1.35810803e-04 4.17641788e-02] [ 6.97257209e-03 1.35810803e-04 -4.17641788e-02] [ 6.97257209e-03 -1.35810803e-04 -4.17641788e-02] [-6.97257209e-03 -1.35810803e-04 4.17641788e-02] [ 6.97257209e-03 -1.35810803e-04 -4.17641788e-02] [-6.97257209e-03 -1.35810803e-04 4.17641788e-02]] stress = [ 9.86019261e-04 -2.61900294e-04 -6.12001019e-04 -6.27728918e-21 3.61315478e-04 -4.65757393e-21] energy per atom = -4.884964391547083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0