element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A5B12C2D_oP40_31_3ab_2a5b_2a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1326', '0.78083728', '1.2367019', '0.86853391', '0.92895778', '0.35918358', '0.29646582', '0.35673205', '0.57537311', '0.47973659', '0.1981538', '0.47613595', '0.67432069', '0.86484426', '0.79266786', '0.51269057', '0.43629273', '0.87011172', '0.068548607', '0.17145821', '0.66920967', '0.43659056', '0.12694156', '0.24800369', '0.29690398', '0.29504415', '0.552706', '0.43072765', '0.17102249', '0.77524621', '0.54128992', '0.16671739', '0.78520608', '0.33641125', '0.1257514', '0.24405273', '0.57428643'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0. 0.86853391 0.92895778] [0. 0.35918358 0.29646582] [0. 0.35673205 0.57537311] [0.17145821 0.66920967 0.43659056] [0. 0.47973659 0.1981538 ] [0. 0.47613595 0.67432069] [0.12694156 0.24800369 0.29690398] [0.29504415 0.552706 0.43072765] [0.17102249 0.77524621 0.54128992] [0.16671739 0.78520608 0.33641125] [0.1257514 0.24405273 0.57428643] [0. 0.86484426 0.79266786] [0. 0.51269057 0.43629273] [0. 0.87011172 0.06854861]] spacegroup = 31 cell = [[7.1326, 0, 0], [0, 5.5694, 0], [0, 0, 8.8209]] ========================================= Step Time Energy fmax BFGS: 0 16:54:46 -128.491505 614.225454 BFGS: 1 16:54:47 -183.069159 237.483113 BFGS: 2 16:54:48 -208.257554 169.172451 BFGS: 3 16:54:48 -220.961527 127.976674 BFGS: 4 16:54:49 -225.748486 102.197977 BFGS: 5 16:54:50 -235.769098 51.530544 BFGS: 6 16:54:52 -236.652135 33.469496 BFGS: 7 16:54:53 -239.159049 16.773715 BFGS: 8 16:54:53 -240.828960 9.821245 BFGS: 9 16:54:54 -239.203107 44.286326 BFGS: 10 16:54:56 -237.010547 41.238087 BFGS: 11 16:54:57 -240.266740 21.431493 BFGS: 12 16:54:59 -236.111788 23.760936 BFGS: 13 16:55:01 -241.138524 11.388029 BFGS: 14 16:55:03 -236.007895 54.458352 BFGS: 15 16:55:04 -241.709506 8.145266 BFGS: 16 16:55:05 -238.910935 23.839953 BFGS: 17 16:55:05 -242.516031 5.649522 BFGS: 18 16:55:06 -239.983227 16.744094 BFGS: 19 16:55:07 -243.274191 2.989148 BFGS: 20 16:55:07 -243.816442 3.413438 BFGS: 21 16:55:08 -244.843366 5.090132 BFGS: 22 16:55:08 -245.628498 9.829830 BFGS: 23 16:55:09 -247.913541 5.221784 BFGS: 24 16:55:10 -250.230537 6.105273 BFGS: 25 16:55:11 -251.915761 9.169553 BFGS: 26 16:55:12 -254.712453 8.064614 BFGS: 27 16:55:13 -257.885807 7.594655 BFGS: 28 16:55:13 -261.548691 9.583466 BFGS: 29 16:55:14 -265.843157 12.514750 BFGS: 30 16:55:15 -270.881978 15.456772 BFGS: 31 16:55:16 -276.301677 14.272466 BFGS: 32 16:55:17 -279.639391 11.866476 BFGS: 33 16:55:17 -285.891832 11.908808 BFGS: 34 16:55:18 -290.972974 20.969468 BFGS: 35 16:55:19 -295.349416 25.929278 BFGS: 36 16:55:20 -299.813885 30.293540 BFGS: 37 16:55:21 -304.218918 45.105260 BFGS: 38 16:55:22 -308.474725 64.164645 BFGS: 39 16:55:23 -311.708379 75.559702 BFGS: 40 16:55:24 -315.832318 85.021875 BFGS: 41 16:55:24 -319.438894 93.216958 BFGS: 42 16:55:25 -322.747949 102.082353 BFGS: 43 16:55:25 -326.886741 110.711471 BFGS: 44 16:55:25 -330.356227 122.176213 BFGS: 45 16:55:26 -339.705501 125.176839 BFGS: 46 16:55:26 -353.409127 119.680792 BFGS: 47 16:55:27 -369.183781 113.690488 BFGS: 48 16:55:27 -382.321689 107.662872 BFGS: 49 16:55:28 -397.615011 105.334660 BFGS: 50 16:55:28 -409.261405 115.813435 BFGS: 51 16:55:29 -418.694774 105.068951 BFGS: 52 16:55:29 -428.435729 102.131501 BFGS: 53 16:55:29 -437.252766 95.467306 BFGS: 54 16:55:30 -444.422092 96.289303 BFGS: 55 16:55:30 -450.979469 92.220756 BFGS: 56 16:55:31 -457.580344 87.819950 BFGS: 57 16:55:31 -464.601721 81.123348 BFGS: 58 16:55:32 -471.215669 75.289593 BFGS: 59 16:55:32 -480.038992 65.004696 BFGS: 60 16:55:33 -485.643855 62.830628 BFGS: 61 16:55:33 -495.777429 43.641518 BFGS: 62 16:55:34 -503.885866 45.613929 BFGS: 63 16:55:34 -501.010768 89.284231 BFGS: 64 16:55:34 -510.282526 37.046261 BFGS: 65 16:55:35 -517.621619 27.618137 BFGS: 66 16:55:35 -523.497666 26.982745 BFGS: 67 16:55:36 -530.147359 31.389829 BFGS: 68 16:55:36 -535.712627 35.937227 BFGS: 69 16:55:37 -540.945198 38.899118 BFGS: 70 16:55:37 -545.957668 42.569312 BFGS: 71 16:55:38 -551.734462 40.408922 BFGS: 72 16:55:38 -557.495587 39.456683 BFGS: 73 16:55:38 -563.140173 50.286619 BFGS: 74 16:55:39 -567.818808 62.307305 BFGS: 75 16:55:39 -570.333479 75.329683 BFGS: 76 16:55:40 -573.210614 43.980339 BFGS: 77 16:55:40 -577.074656 34.236552 BFGS: 78 16:55:41 -580.971069 32.700880 BFGS: 79 16:55:41 -584.521225 31.683150 BFGS: 80 16:55:42 -588.078472 31.384075 BFGS: 81 16:55:42 -591.641259 32.599314 BFGS: 82 16:55:43 -595.192107 34.121432 BFGS: 83 16:55:43 -598.764806 35.685587 BFGS: 84 16:55:43 -602.325862 37.326685 BFGS: 85 16:55:44 -605.860372 38.919445 BFGS: 86 16:55:44 -609.262721 40.549944 BFGS: 87 16:55:45 -612.466850 42.581527 BFGS: 88 16:55:46 -615.025050 43.083475 BFGS: 89 16:55:46 -617.347405 41.330764 BFGS: 90 16:55:47 -619.633235 46.356028 BFGS: 91 16:55:47 -621.846130 52.538843 BFGS: 92 16:55:48 -624.252839 59.025441 BFGS: 93 16:55:49 -626.650554 65.273582 BFGS: 94 16:55:49 -628.987323 71.310356 BFGS: 95 16:55:50 -631.126043 76.474213 BFGS: 96 16:55:50 -633.169346 80.017682 BFGS: 97 16:55:51 -635.233586 82.378998 BFGS: 98 16:55:51 -637.345485 82.489670 BFGS: 99 16:55:51 -639.430951 82.756743 BFGS: 100 16:55:52 -641.448582 81.206078 BFGS: 101 16:55:52 -643.482116 79.531158 BFGS: 102 16:55:53 -645.370955 76.854527 BFGS: 103 16:55:53 -647.113199 74.368686 BFGS: 104 16:55:54 -648.736672 71.012519 BFGS: 105 16:55:54 -650.363484 67.182690 BFGS: 106 16:55:55 -651.981031 62.873246 BFGS: 107 16:55:55 -653.644595 56.751854 BFGS: 108 16:55:55 -655.243518 51.718510 BFGS: 109 16:55:56 -656.732172 45.687892 BFGS: 110 16:55:56 -658.249959 40.395988 BFGS: 111 16:55:57 -659.720101 35.245178 BFGS: 112 16:55:57 -661.223669 30.214401 BFGS: 113 16:55:58 -662.705472 26.975804 BFGS: 114 16:55:58 -664.198805 27.822816 BFGS: 115 16:55:59 -665.669972 30.379523 BFGS: 116 16:55:59 -667.115061 34.293937 BFGS: 117 16:55:59 -668.527941 37.856199 BFGS: 118 16:56:00 -669.881549 40.889536 BFGS: 119 16:56:00 -671.191773 43.564291 BFGS: 120 16:56:01 -672.449181 45.816547 BFGS: 121 16:56:01 -673.708210 47.785175 BFGS: 122 16:56:02 -674.982250 49.405310 BFGS: 123 16:56:02 -676.330467 50.712711 BFGS: 124 16:56:02 -677.739119 51.640628 BFGS: 125 16:56:03 -679.216461 52.047192 BFGS: 126 16:56:03 -680.713237 52.229858 BFGS: 127 16:56:04 -682.216964 51.140408 BFGS: 128 16:56:04 -683.644336 50.807774 BFGS: 129 16:56:05 -684.929387 47.682083 BFGS: 130 16:56:05 -686.080372 45.661352 BFGS: 131 16:56:06 -687.312883 42.137696 BFGS: 132 16:56:06 -688.538557 38.782394 BFGS: 133 16:56:07 -689.800627 37.270084 BFGS: 134 16:56:07 -690.935949 35.857232 BFGS: 135 16:56:07 -692.052697 34.909837 BFGS: 136 16:56:08 -693.079258 32.266861 BFGS: 137 16:56:08 -693.892608 29.265727 BFGS: 138 16:56:09 -694.575371 26.521531 BFGS: 139 16:56:09 -695.138088 23.769283 BFGS: 140 16:56:10 -695.650395 21.677443 BFGS: 141 16:56:10 -696.127604 20.032740 BFGS: 142 16:56:11 -696.589810 18.888499 BFGS: 143 16:56:11 -697.045319 18.295638 BFGS: 144 16:56:12 -697.490941 18.041960 BFGS: 145 16:56:12 -697.931447 18.318603 BFGS: 146 16:56:13 -698.356695 18.704735 BFGS: 147 16:56:13 -698.773000 19.517253 BFGS: 148 16:56:14 -699.169328 20.174364 BFGS: 149 16:56:14 -699.553913 21.107072 BFGS: 150 16:56:14 -699.919213 21.732946 BFGS: 151 16:56:15 -700.271639 22.472122 BFGS: 152 16:56:15 -700.609568 22.893214 BFGS: 153 16:56:16 -700.934036 23.309027 BFGS: 154 16:56:16 -701.249674 23.463521 BFGS: 155 16:56:17 -701.551041 23.556612 BFGS: 156 16:56:17 -701.848742 23.466101 BFGS: 157 16:56:18 -702.130432 23.291008 BFGS: 158 16:56:18 -702.411216 23.010801 BFGS: 159 16:56:18 -702.677726 22.652104 BFGS: 160 16:56:19 -702.941903 22.222316 BFGS: 161 16:56:19 -703.196140 21.732054 BFGS: 162 16:56:20 -703.446231 21.203959 BFGS: 163 16:56:20 -703.688723 20.645457 BFGS: 164 16:56:21 -703.926512 20.066830 BFGS: 165 16:56:21 -704.158032 19.480775 BFGS: 166 16:56:22 -704.384976 18.887301 BFGS: 167 16:56:22 -704.606578 18.301454 BFGS: 168 16:56:23 -704.824007 17.717081 BFGS: 169 16:56:23 -705.036819 17.149729 BFGS: 170 16:56:24 -705.245938 16.589712 BFGS: 171 16:56:24 -705.451022 16.052486 BFGS: 172 16:56:25 -705.652993 15.526125 BFGS: 173 16:56:25 -705.851213 15.041229 BFGS: 174 16:56:26 -706.046453 14.562920 BFGS: 175 16:56:26 -706.238836 14.109374 BFGS: 176 16:56:27 -706.429091 13.668529 BFGS: 177 16:56:27 -706.616673 13.264138 BFGS: 178 16:56:27 -706.802159 12.865753 BFGS: 179 16:56:28 -706.984937 12.500906 BFGS: 180 16:56:28 -707.166002 12.144041 BFGS: 181 16:56:29 -707.344322 11.822008 BFGS: 182 16:56:29 -707.521318 11.506555 BFGS: 183 16:56:30 -707.695485 11.227202 BFGS: 184 16:56:30 -707.868521 10.958429 BFGS: 185 16:56:30 -708.039063 10.720000 BFGS: 186 16:56:31 -708.208662 10.482555 BFGS: 187 16:56:31 -708.375587 10.289678 BFGS: 188 16:56:32 -708.541934 10.098093 BFGS: 189 16:56:32 -708.705859 9.931089 BFGS: 190 16:56:32 -708.868962 9.777376 BFGS: 191 16:56:33 -709.030197 9.646631 BFGS: 192 16:56:33 -709.191051 9.531504 BFGS: 193 16:56:34 -709.349650 9.431495 BFGS: 194 16:56:34 -709.507804 9.346218 BFGS: 195 16:56:34 -709.664639 9.277263 BFGS: 196 16:56:35 -709.820304 9.223740 BFGS: 197 16:56:35 -709.974551 9.306436 BFGS: 198 16:56:36 -710.128385 9.631483 BFGS: 199 16:56:36 -710.280817 9.973723 BFGS: 200 16:56:36 -710.432642 10.310768 BFGS: 201 16:56:37 -710.583503 10.656251 BFGS: 202 16:56:37 -710.733686 11.000885 BFGS: 203 16:56:38 -710.883061 11.351678 BFGS: 204 16:56:38 -711.031789 11.707794 BFGS: 205 16:56:39 -711.179823 12.062307 BFGS: 206 16:56:39 -711.327214 12.421852 BFGS: 207 16:56:40 -711.474108 12.781616 BFGS: 208 16:56:40 -711.620434 13.145651 BFGS: 209 16:56:41 -711.766455 13.516978 BFGS: 210 16:56:41 -711.911522 13.888721 BFGS: 211 16:56:42 -712.056454 14.259298 BFGS: 212 16:56:42 -712.201076 14.633913 BFGS: 213 16:56:43 -712.345472 15.009145 BFGS: 214 16:56:43 -712.489619 15.391865 BFGS: 215 16:56:43 -712.633256 15.769701 BFGS: 216 16:56:44 -712.776838 16.157458 BFGS: 217 16:56:44 -712.920431 16.538469 BFGS: 218 16:56:45 -713.063547 16.930570 BFGS: 219 16:56:45 -713.207090 17.320010 BFGS: 220 16:56:46 -713.350372 17.719506 BFGS: 221 16:56:46 -713.494157 18.115686 BFGS: 222 16:56:46 -713.638282 18.516038 BFGS: 223 16:56:47 -713.782918 18.916530 BFGS: 224 16:56:47 -713.928068 19.322016 BFGS: 225 16:56:47 -714.073562 19.728191 BFGS: 226 16:56:47 -714.219583 20.140722 BFGS: 227 16:56:48 -714.366512 20.552668 BFGS: 228 16:56:48 -714.514130 20.972032 BFGS: 229 16:56:48 -714.662718 21.391402 BFGS: 230 16:56:49 -714.812231 21.822421 BFGS: 231 16:56:49 -714.961565 22.256420 BFGS: 232 16:56:50 -715.111546 22.698528 BFGS: 233 16:56:50 -715.262055 23.149116 BFGS: 234 16:56:50 -715.413097 23.608948 BFGS: 235 16:56:51 -715.564895 24.085475 BFGS: 236 16:56:51 -715.717854 24.566294 BFGS: 237 16:56:52 -715.871756 25.060706 BFGS: 238 16:56:52 -716.026130 25.566841 BFGS: 239 16:56:52 -716.181251 26.096486 BFGS: 240 16:56:53 -716.337573 26.641436 BFGS: 241 16:56:53 -716.494561 27.218987 BFGS: 242 16:56:54 -716.652628 27.831213 BFGS: 243 16:56:54 -716.810312 28.515943 BFGS: 244 16:56:55 -716.969356 29.190012 BFGS: 245 16:56:55 -717.136422 29.743643 BFGS: 246 16:56:55 -717.299049 30.392753 BFGS: 247 16:56:56 -717.463889 30.984398 BFGS: 248 16:56:56 -717.627715 31.588604 BFGS: 249 16:56:56 -717.791558 32.168161 BFGS: 250 16:56:57 -717.953759 32.752170 BFGS: 251 16:56:57 -718.115600 33.317286 BFGS: 252 16:56:58 -718.275872 33.886605 BFGS: 253 16:56:58 -718.435343 34.447901 BFGS: 254 16:56:59 -718.593546 35.010316 BFGS: 255 16:56:59 -718.751019 35.568751 BFGS: 256 16:56:59 -718.907324 36.126649 BFGS: 257 16:56:59 -719.063123 36.682278 BFGS: 258 16:56:59 -719.218112 37.238856 BFGS: 259 16:57:00 -719.372610 37.793864 BFGS: 260 16:57:00 -719.526695 38.349295 BFGS: 261 16:57:00 -719.680169 38.905806 BFGS: 262 16:57:01 -719.833468 39.460574 BFGS: 263 16:57:01 -719.985671 40.021130 BFGS: 264 16:57:01 -720.139091 40.571758 BFGS: 265 16:57:02 -720.292385 41.128749 BFGS: 266 16:57:02 -720.446165 41.679766 BFGS: 267 16:57:02 -720.600216 42.229899 BFGS: 268 16:57:03 -720.755088 42.779167 BFGS: 269 16:57:03 -720.910177 43.325270 BFGS: 270 16:57:04 -721.052886 43.815288 BFGS: 271 16:57:04 -721.199277 44.319498 BFGS: 272 16:57:05 -721.348207 44.819014 BFGS: 273 16:57:05 -721.490053 45.297817 BFGS: 274 16:57:05 -721.641691 45.798967 BFGS: 275 16:57:06 -721.776756 46.228261 BFGS: 276 16:57:06 -721.911551 46.639824 BFGS: 277 16:57:06 -722.078061 47.250203 BFGS: 278 16:57:07 -722.238225 47.987538 BFGS: 279 16:57:07 -722.417729 48.599244 BFGS: 280 16:57:07 -722.600569 49.200070 BFGS: 281 16:57:08 -722.791912 49.796407 BFGS: 282 16:57:08 -722.991914 50.372126 BFGS: 283 16:57:08 -723.197528 50.967893 BFGS: 284 16:57:08 -723.411703 51.543650 BFGS: 285 16:57:08 -723.644951 52.066322 BFGS: 286 16:57:09 -723.884902 52.592523 BFGS: 287 16:57:09 -724.139097 53.093260 BFGS: 288 16:57:10 -724.404309 53.585706 BFGS: 289 16:57:10 -724.684496 54.055274 BFGS: 290 16:57:10 -724.977617 54.514288 BFGS: 291 16:57:11 -725.287168 54.946613 BFGS: 292 16:57:11 -725.611888 55.361241 BFGS: 293 16:57:11 -725.953694 55.757279 BFGS: 294 16:57:12 -726.312986 56.134387 BFGS: 295 16:57:12 -726.691777 56.485032 BFGS: 296 16:57:13 -727.088268 56.826370 BFGS: 297 16:57:13 -727.503132 57.129920 BFGS: 298 16:57:14 -727.763278 57.120338 BFGS: 299 16:57:14 -728.275489 57.221385 BFGS: 300 16:57:14 -728.775585 57.356326 BFGS: 301 16:57:15 -729.268720 57.520765 BFGS: 302 16:57:15 -729.756465 57.699496 BFGS: 303 16:57:15 -730.225879 57.924919 BFGS: 304 16:57:16 -730.675950 58.183275 BFGS: 305 16:57:16 -731.108742 58.481552 BFGS: 306 16:57:16 -731.524546 58.817080 BFGS: 307 16:57:17 -731.925156 59.190848 BFGS: 308 16:57:17 -732.309791 59.603204 BFGS: 309 16:57:17 -732.675540 60.024314 BFGS: 310 16:57:18 -733.024485 60.467149 BFGS: 311 16:57:18 -733.359214 60.911077 BFGS: 312 16:57:19 -733.681795 61.372493 BFGS: 313 16:57:19 -733.994602 61.820405 BFGS: 314 16:57:20 -734.299066 62.264594 BFGS: 315 16:57:20 -734.596357 62.727271 BFGS: 316 16:57:20 -734.888232 63.167149 BFGS: 317 16:57:21 -735.175754 63.609518 BFGS: 318 16:57:21 -735.459260 64.068506 BFGS: 319 16:57:22 -735.739997 64.506358 BFGS: 320 16:57:22 -736.018385 64.958972 BFGS: 321 16:57:22 -736.295048 65.407500 BFGS: 322 16:57:23 -736.570246 65.857142 BFGS: 323 16:57:23 -736.844329 66.310427 BFGS: 324 16:57:23 -737.117609 66.767701 BFGS: 325 16:57:24 -737.390363 67.229215 BFGS: 326 16:57:24 -737.662819 67.695210 BFGS: 327 16:57:25 -737.935233 68.165796 BFGS: 328 16:57:25 -738.207797 68.641806 BFGS: 329 16:57:26 -738.480681 69.131388 BFGS: 330 16:57:26 -738.753634 69.643465 BFGS: 331 16:57:26 -739.027138 70.140331 BFGS: 332 16:57:27 -739.301269 70.640035 BFGS: 333 16:57:27 -739.575983 71.141849 BFGS: 334 16:57:28 -739.851322 71.648052 BFGS: 335 16:57:28 -740.127256 72.157598 BFGS: 336 16:57:28 -740.403866 72.672072 BFGS: 337 16:57:28 -740.681148 73.190052 BFGS: 338 16:57:28 -740.959452 73.696270 BFGS: 339 16:57:28 -741.238136 74.230193 BFGS: 340 16:57:29 -741.517475 74.754809 BFGS: 341 16:57:29 -741.797532 75.294431 BFGS: 342 16:57:29 -742.078710 75.826821 BFGS: 343 16:57:29 -742.360983 76.362638 BFGS: 344 16:57:30 -742.644400 76.913333 BFGS: 345 16:57:30 -742.929116 77.451003 BFGS: 346 16:57:31 -743.214973 78.005215 BFGS: 347 16:57:31 -743.502081 78.557500 BFGS: 348 16:57:31 -743.789513 79.122629 BFGS: 349 16:57:32 -744.077849 79.679515 BFGS: 350 16:57:32 -744.367026 80.227602 BFGS: 351 16:57:33 -744.656633 80.795044 BFGS: 352 16:57:33 -744.947216 81.347194 BFGS: 353 16:57:33 -745.238097 81.920460 BFGS: 354 16:57:34 -745.529752 82.480113 BFGS: 355 16:57:34 -745.821988 83.051346 BFGS: 356 16:57:35 -746.115010 83.613782 BFGS: 357 16:57:35 -746.408768 84.192597 BFGS: 358 16:57:35 -746.703117 84.759167 BFGS: 359 16:57:36 -746.997996 85.336197 BFGS: 360 16:57:36 -747.293710 85.897441 BFGS: 361 16:57:36 -747.590130 86.471284 BFGS: 362 16:57:36 -747.887190 87.034004 BFGS: 363 16:57:37 -748.184922 87.611533 BFGS: 364 16:57:37 -748.483657 88.168998 BFGS: 365 16:57:37 -748.782820 88.741364 BFGS: 366 16:57:38 -749.082677 89.296998 BFGS: 367 16:57:38 -749.383064 89.862201 BFGS: 368 16:57:39 -749.684427 90.383808 BFGS: 369 16:57:39 -749.986355 90.947551 BFGS: 370 16:57:40 -750.288538 91.473929 BFGS: 371 16:57:40 -750.591268 92.029850 BFGS: 372 16:57:40 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-1472.864482 19.771589 BFGS: 1020 17:01:02 -1473.421864 19.641817 BFGS: 1021 17:01:03 -1473.981335 19.481761 BFGS: 1022 17:01:03 -1474.544551 19.358096 BFGS: 1023 17:01:03 -1475.112016 19.180218 BFGS: 1024 17:01:03 -1475.686960 19.075656 BFGS: 1025 17:01:03 -1476.267775 19.593941 BFGS: 1026 17:01:04 -1476.862069 20.259646 BFGS: 1027 17:01:04 -1477.464532 20.873815 BFGS: 1028 17:01:04 -1478.085863 21.553778 BFGS: 1029 17:01:04 -1478.719180 22.178448 BFGS: 1030 17:01:04 -1479.377892 22.839747 BFGS: 1031 17:01:05 -1480.056391 23.460326 BFGS: 1032 17:01:05 -1480.764984 24.097289 BFGS: 1033 17:01:05 -1481.500243 24.691396 BFGS: 1034 17:01:05 -1482.270813 25.279582 BFGS: 1035 17:01:06 -1483.071473 25.812131 BFGS: 1036 17:01:06 -1483.911801 26.333271 BFGS: 1037 17:01:06 -1484.785469 26.769489 BFGS: 1038 17:01:06 -1485.697914 27.152273 BFGS: 1039 17:01:07 -1486.638228 27.443922 BFGS: 1040 17:01:07 -1487.611236 27.649325 BFGS: 1041 17:01:07 -1488.602499 27.756430 BFGS: 1042 17:01:08 -1489.609107 27.749437 BFGS: 1043 17:01:08 -1490.620182 27.650340 BFGS: 1044 17:01:08 -1491.633481 27.394186 BFGS: 1045 17:01:08 -1492.635858 27.037647 BFGS: 1046 17:01:09 -1493.641008 26.554380 BFGS: 1047 17:01:09 -1494.628010 25.971316 BFGS: 1048 17:01:09 -1495.637958 25.292860 BFGS: 1049 17:01:10 -1496.628905 24.542501 BFGS: 1050 17:01:10 -1497.678144 23.709297 BFGS: 1051 17:01:10 -1498.692923 22.854721 BFGS: 1052 17:01:10 -1499.819508 21.896841 BFGS: 1053 17:01:11 -1500.885130 20.989727 BFGS: 1054 17:01:11 -1502.074742 20.020761 BFGS: 1055 17:01:11 -1503.257610 19.087149 BFGS: 1056 17:01:12 -1504.537678 20.342177 BFGS: 1057 17:01:12 -1505.877777 22.005376 BFGS: 1058 17:01:12 -1507.315633 23.912686 BFGS: 1059 17:01:13 -1508.854022 26.006525 BFGS: 1060 17:01:13 -1510.516632 28.283476 BFGS: 1061 17:01:13 -1512.314144 30.740836 BFGS: 1062 17:01:13 -1514.156090 33.138176 BFGS: 1063 17:01:14 -1516.047167 35.421913 BFGS: 1064 17:01:14 -1518.042509 37.495839 BFGS: 1065 17:01:14 -1520.120859 39.287327 BFGS: 1066 17:01:15 -1522.351858 40.749031 BFGS: 1067 17:01:15 -1524.678935 41.754562 BFGS: 1068 17:01:15 -1527.140791 42.978056 BFGS: 1069 17:01:16 -1529.691145 45.020066 BFGS: 1070 17:01:16 -1532.371780 46.468440 BFGS: 1071 17:01:16 -1535.092423 47.378174 BFGS: 1072 17:01:17 -1537.915676 47.504981 BFGS: 1073 17:01:17 -1540.728042 46.702545 BFGS: 1074 17:01:18 -1543.648013 44.850494 BFGS: 1075 17:01:18 -1546.471059 41.654404 BFGS: 1076 17:01:19 -1549.625043 37.002003 BFGS: 1077 17:01:19 -1552.188756 31.812030 BFGS: 1078 17:01:20 -1554.452563 27.071802 BFGS: 1079 17:01:20 -1556.403148 26.019210 BFGS: 1080 17:01:21 -1558.216764 25.859514 BFGS: 1081 17:01:21 -1559.843531 25.977368 BFGS: 1082 17:01:22 -1561.386480 26.321081 BFGS: 1083 17:01:22 -1562.790914 26.849237 BFGS: 1084 17:01:23 -1564.156309 26.937493 BFGS: 1085 17:01:23 -1565.411671 27.325877 BFGS: 1086 17:01:24 -1566.640629 27.309191 BFGS: 1087 17:01:24 -1567.796601 27.487420 BFGS: 1088 17:01:25 -1568.928693 27.423638 BFGS: 1089 17:01:25 -1570.011765 27.438995 BFGS: 1090 17:01:26 -1571.073204 27.297510 BFGS: 1091 17:01:26 -1572.096436 27.218068 BFGS: 1092 17:01:26 -1573.104699 26.978863 BFGS: 1093 17:01:27 -1574.080029 26.825693 BFGS: 1094 17:01:27 -1575.043555 26.493354 BFGS: 1095 17:01:28 -1575.984728 26.232412 BFGS: 1096 17:01:28 -1576.911455 25.852174 BFGS: 1097 17:01:29 -1577.824725 25.481210 BFGS: 1098 17:01:29 -1578.725402 25.045351 BFGS: 1099 17:01:30 -1579.620791 24.581095 BFGS: 1100 17:01:30 -1580.507035 24.075284 BFGS: 1101 17:01:30 -1581.389306 23.529597 BFGS: 1102 17:01:31 -1582.267042 22.944203 BFGS: 1103 17:01:31 -1583.146484 22.673442 BFGS: 1104 17:01:32 -1584.020986 23.075785 BFGS: 1105 17:01:32 -1584.904675 23.438249 BFGS: 1106 17:01:32 -1585.786657 23.891773 BFGS: 1107 17:01:32 -1586.682853 24.163696 BFGS: 1108 17:01:33 -1587.577228 24.570628 BFGS: 1109 17:01:33 -1588.496792 24.725800 BFGS: 1110 17:01:33 -1589.416860 25.035505 BFGS: 1111 17:01:34 -1590.369317 25.038868 BFGS: 1112 17:01:34 -1591.322327 25.213254 BFGS: 1113 17:01:34 -1592.328563 25.001877 BFGS: 1114 17:01:35 -1593.333781 25.268760 BFGS: 1115 17:01:35 -1594.414315 25.866936 BFGS: 1116 17:01:35 -1595.494581 26.524033 BFGS: 1117 17:01:36 -1596.702479 27.021978 BFGS: 1118 17:01:36 -1597.922159 27.438137 BFGS: 1119 17:01:36 -1599.362708 27.495091 BFGS: 1120 17:01:36 -1600.846459 27.205639 BFGS: 1121 17:01:36 -1602.800145 26.061821 BFGS: 1122 17:01:37 -1604.894372 24.582792 BFGS: 1123 17:01:37 -1608.458160 29.148939 BFGS: 1124 17:01:37 -1610.821023 30.940256 BFGS: 1125 17:01:38 -1612.588034 31.286810 BFGS: 1126 17:01:38 -1614.110936 30.345130 BFGS: 1127 17:01:39 -1615.226887 28.985932 BFGS: 1128 17:01:39 -1616.343078 28.533665 BFGS: 1129 17:01:39 -1617.429891 28.848470 BFGS: 1130 17:01:40 -1618.539731 28.171401 BFGS: 1131 17:01:40 -1619.670420 27.276643 BFGS: 1132 17:01:40 -1620.828519 25.495985 BFGS: 1133 17:01:41 -1622.041045 23.225781 BFGS: 1134 17:01:41 -1623.328112 23.831185 BFGS: 1135 17:01:41 -1624.791767 23.312844 BFGS: 1136 17:01:42 -1626.354005 24.370531 BFGS: 1137 17:01:42 -1627.716753 22.258024 BFGS: 1138 17:01:43 -1628.699093 21.805706 BFGS: 1139 17:01:43 -1629.612347 21.479981 BFGS: 1140 17:01:43 -1630.505361 21.297740 BFGS: 1141 17:01:44 -1631.365270 21.360928 BFGS: 1142 17:01:44 -1632.191299 21.553151 BFGS: 1143 17:01:44 -1632.961877 21.992247 BFGS: 1144 17:01:45 -1633.684444 22.487061 BFGS: 1145 17:01:45 -1634.343800 23.212006 BFGS: 1146 17:01:46 -1634.963229 23.869531 BFGS: 1147 17:01:46 -1635.542108 24.794883 BFGS: 1148 17:01:46 -1636.152884 25.374488 BFGS: 1149 17:01:47 -1636.809485 26.436691 BFGS: 1150 17:01:47 -1637.794808 25.941489 BFGS: 1151 17:01:48 -1639.015083 26.975947 BFGS: 1152 17:01:48 -1640.503695 27.207037 BFGS: 1153 17:01:48 -1641.592049 24.927758 BFGS: 1154 17:01:49 -1642.165703 22.719286 BFGS: 1155 17:01:49 -1642.782233 21.503244 BFGS: 1156 17:01:49 -1643.415037 18.348903 BFGS: 1157 17:01:50 -1644.132258 16.870442 BFGS: 1158 17:01:50 -1645.034809 16.449507 BFGS: 1159 17:01:51 -1645.810996 15.955531 BFGS: 1160 17:01:51 -1646.332510 15.432969 BFGS: 1161 17:01:52 -1646.733656 15.465380 BFGS: 1162 17:01:52 -1647.146995 18.427722 BFGS: 1163 17:01:52 -1647.550060 19.279886 BFGS: 1164 17:01:53 -1647.915923 18.693967 BFGS: 1165 17:01:53 -1648.316990 16.483666 BFGS: 1166 17:01:54 -1648.692943 16.257784 BFGS: 1167 17:01:54 -1649.009083 16.528593 BFGS: 1168 17:01:54 -1649.253131 16.204414 BFGS: 1169 17:01:55 -1649.419219 15.745016 BFGS: 1170 17:01:55 -1649.544369 15.436869 BFGS: 1171 17:01:55 -1649.651100 14.532018 BFGS: 1172 17:01:56 -1649.760268 13.460678 BFGS: 1173 17:01:56 -1649.873040 12.861034 BFGS: 1174 17:01:57 -1650.038724 12.132044 BFGS: 1175 17:01:57 -1650.258007 11.642634 BFGS: 1176 17:01:57 -1650.582958 11.455931 BFGS: 1177 17:01:57 -1650.889512 11.683187 BFGS: 1178 17:01:58 -1651.222397 12.015099 BFGS: 1179 17:01:58 -1651.576503 12.367451 BFGS: 1180 17:01:59 -1651.935743 12.650539 BFGS: 1181 17:01:59 -1652.286413 12.856312 BFGS: 1182 17:01:59 -1652.616870 12.955152 BFGS: 1183 17:02:00 -1652.925343 12.980720 BFGS: 1184 17:02:00 -1653.209304 12.899740 BFGS: 1185 17:02:00 -1653.471945 12.730385 BFGS: 1186 17:02:01 -1653.719620 12.414423 BFGS: 1187 17:02:01 -1653.965590 11.882498 BFGS: 1188 17:02:02 -1654.184130 11.133933 BFGS: 1189 17:02:02 -1654.365136 11.020010 BFGS: 1190 17:02:02 -1654.559266 11.190707 BFGS: 1191 17:02:03 -1654.665647 11.810929 BFGS: 1192 17:02:03 -1654.777170 11.830005 BFGS: 1193 17:02:04 -1654.939498 11.899953 BFGS: 1194 17:02:04 -1655.304084 11.826619 BFGS: 1195 17:02:04 -1655.656084 10.561872 BFGS: 1196 17:02:04 -1655.991653 9.325736 BFGS: 1197 17:02:05 -1656.433807 7.610325 BFGS: 1198 17:02:05 -1656.912725 6.214698 BFGS: 1199 17:02:05 -1657.469772 7.739688 BFGS: 1200 17:02:06 -1657.905803 9.019472 BFGS: 1201 17:02:06 -1658.277290 8.643481 BFGS: 1202 17:02:06 -1658.468286 7.317919 BFGS: 1203 17:02:07 -1658.605816 5.301711 BFGS: 1204 17:02:07 -1658.729806 6.113303 BFGS: 1205 17:02:07 -1658.877158 7.592781 BFGS: 1206 17:02:08 -1659.030930 9.199471 BFGS: 1207 17:02:08 -1659.119499 9.196578 BFGS: 1208 17:02:09 -1659.179073 8.203640 BFGS: 1209 17:02:09 -1659.236568 6.946865 BFGS: 1210 17:02:10 -1659.305500 7.913346 BFGS: 1211 17:02:10 -1659.383014 7.813514 BFGS: 1212 17:02:11 -1659.459125 7.724246 BFGS: 1213 17:02:11 -1659.522427 6.940612 BFGS: 1214 17:02:12 -1659.569731 6.771565 BFGS: 1215 17:02:12 -1659.621698 6.584401 BFGS: 1216 17:02:12 -1659.699568 7.560711 BFGS: 1217 17:02:13 -1659.827858 8.144391 BFGS: 1218 17:02:13 -1660.014371 8.714509 BFGS: 1219 17:02:13 -1660.210338 8.867035 BFGS: 1220 17:02:14 -1660.345567 9.339004 BFGS: 1221 17:02:14 -1660.406377 8.957402 BFGS: 1222 17:02:14 -1660.442166 7.811581 BFGS: 1223 17:02:14 -1660.486479 8.356863 BFGS: 1224 17:02:15 -1660.566588 7.938979 BFGS: 1225 17:02:15 -1660.739746 8.646814 BFGS: 1226 17:02:16 -1660.909201 8.974261 BFGS: 1227 17:02:16 -1661.091596 9.090578 BFGS: 1228 17:02:16 -1661.298699 9.213343 BFGS: 1229 17:02:17 -1661.513081 9.115928 BFGS: 1230 17:02:17 -1661.745728 9.334423 BFGS: 1231 17:02:17 -1661.969658 9.651513 BFGS: 1232 17:02:18 -1662.205932 9.906196 BFGS: 1233 17:02:18 -1662.404425 10.215854 BFGS: 1234 17:02:18 -1662.611755 10.482206 BFGS: 1235 17:02:19 -1662.763792 10.910473 BFGS: 1236 17:02:19 -1662.937503 11.302386 BFGS: 1237 17:02:19 -1663.071921 11.881671 BFGS: 1238 17:02:19 -1663.229358 12.501597 BFGS: 1239 17:02:20 -1663.387734 13.185285 BFGS: 1240 17:02:20 -1663.562181 13.913473 BFGS: 1241 17:02:20 -1663.747928 14.704409 BFGS: 1242 17:02:21 -1663.940048 15.554590 BFGS: 1243 17:02:21 -1664.121921 16.585277 BFGS: 1244 17:02:21 -1664.277450 16.640567 BFGS: 1245 17:02:22 -1664.890105 18.880596 BFGS: 1246 17:02:22 -1665.225550 18.571184 BFGS: 1247 17:02:22 -1665.764698 18.646121 BFGS: 1248 17:02:23 -1666.345936 18.715897 BFGS: 1249 17:02:23 -1667.031286 18.887290 BFGS: 1250 17:02:23 -1667.733132 19.193900 BFGS: 1251 17:02:24 -1668.519952 19.665625 BFGS: 1252 17:02:24 -1669.226751 20.669346 BFGS: 1253 17:02:24 -1669.463090 21.346062 BFGS: 1254 17:02:25 -1669.845743 22.348972 BFGS: 1255 17:02:25 -1670.019310 22.451939 BFGS: 1256 17:02:25 -1670.231195 22.481596 BFGS: 1257 17:02:26 -1670.452457 22.752281 BFGS: 1258 17:02:26 -1670.768184 23.095314 BFGS: 1259 17:02:27 -1671.302131 22.378404 BFGS: 1260 17:02:27 -1672.436849 21.053480 BFGS: 1261 17:02:27 -1674.279415 17.684288 BFGS: 1262 17:02:28 -1676.323107 15.321427 BFGS: 1263 17:02:28 -1678.160971 14.759203 BFGS: 1264 17:02:29 -1680.282178 13.114255 BFGS: 1265 17:02:29 -1682.253205 9.565723 BFGS: 1266 17:02:29 -1684.036953 6.072132 BFGS: 1267 17:02:30 -1684.992966 6.577094 BFGS: 1268 17:02:30 -1685.388835 3.669959 BFGS: 1269 17:02:31 -1685.610283 2.455634 BFGS: 1270 17:02:31 -1685.650605 1.649153 BFGS: 1271 17:02:31 -1685.671964 1.289926 BFGS: 1272 17:02:32 -1685.681492 1.339183 BFGS: 1273 17:02:32 -1685.685529 1.295368 BFGS: 1274 17:02:32 -1685.686607 1.134807 BFGS: 1275 17:02:33 -1685.687028 1.114566 BFGS: 1276 17:02:33 -1685.687331 1.129648 BFGS: 1277 17:02:34 -1685.687455 1.164619 BFGS: 1278 17:02:34 -1685.687584 1.241079 BFGS: 1279 17:02:34 -1685.687639 1.264543 BFGS: 1280 17:02:35 -1685.687817 1.321824 BFGS: 1281 17:02:35 -1685.688094 1.366161 BFGS: 1282 17:02:35 -1685.688788 1.431435 BFGS: 1283 17:02:36 -1685.690226 1.482856 BFGS: 1284 17:02:36 -1685.693247 1.495888 BFGS: 1285 17:02:37 -1685.698751 1.364155 BFGS: 1286 17:02:37 -1685.706732 1.031667 BFGS: 1287 17:02:37 -1685.714234 0.651219 BFGS: 1288 17:02:38 -1685.718541 0.558378 BFGS: 1289 17:02:38 -1685.719848 0.578664 BFGS: 1290 17:02:39 -1685.720176 0.585685 BFGS: 1291 17:02:39 -1685.720253 0.597211 BFGS: 1292 17:02:40 -1685.720273 0.589936 BFGS: 1293 17:02:40 -1685.720282 0.585320 BFGS: 1294 17:02:40 -1685.720300 0.574549 BFGS: 1295 17:02:41 -1685.720336 0.562659 BFGS: 1296 17:02:41 -1685.720423 0.543888 BFGS: 1297 17:02:42 -1685.720634 0.519272 BFGS: 1298 17:02:42 -1685.721163 0.486192 BFGS: 1299 17:02:42 -1685.722440 0.558105 BFGS: 1300 17:02:43 -1685.725274 0.655836 BFGS: 1301 17:02:43 -1685.730394 0.794423 BFGS: 1302 17:02:44 -1685.736403 0.695058 BFGS: 1303 17:02:44 -1685.739641 0.393102 BFGS: 1304 17:02:44 -1685.740336 0.314052 BFGS: 1305 17:02:45 -1685.740395 0.284674 BFGS: 1306 17:02:45 -1685.740402 0.275719 BFGS: 1307 17:02:45 -1685.740407 0.268110 BFGS: 1308 17:02:46 -1685.740409 0.271927 BFGS: 1309 17:02:46 -1685.740410 0.276291 BFGS: 1310 17:02:47 -1685.740411 0.277988 BFGS: 1311 17:02:47 -1685.740411 0.280181 BFGS: 1312 17:02:47 -1685.740411 0.280497 BFGS: 1313 17:02:48 -1685.740412 0.281203 BFGS: 1314 17:02:48 -1685.740412 0.281549 BFGS: 1315 17:02:49 -1685.740415 0.285499 BFGS: 1316 17:02:49 -1685.740421 0.295884 BFGS: 1317 17:02:49 -1685.740437 0.313037 BFGS: 1318 17:02:50 -1685.740479 0.340401 BFGS: 1319 17:02:50 -1685.740586 0.383401 BFGS: 1320 17:02:51 -1685.740849 0.443870 BFGS: 1321 17:02:51 -1685.741438 0.505878 BFGS: 1322 17:02:51 -1685.742496 0.504936 BFGS: 1323 17:02:52 -1685.743705 0.353173 BFGS: 1324 17:02:52 -1685.744328 0.124768 BFGS: 1325 17:02:52 -1685.744449 0.014336 BFGS: 1326 17:02:52 -1685.744457 0.001576 BFGS: 1327 17:02:53 -1685.744457 0.000342 BFGS: 1328 17:02:53 -1685.744457 0.000130 BFGS: 1329 17:02:53 -1685.744457 0.000023 BFGS: 1330 17:02:54 -1685.744457 0.000004 BFGS: 1331 17:02:54 -1685.744457 0.000002 BFGS: 1332 17:02:54 -1685.744457 0.000001 BFGS: 1333 17:02:55 -1685.744457 0.000000 BFGS: 1334 17:02:55 -1685.744457 0.000000 BFGS: 1335 17:02:55 -1685.744457 0.000000 BFGS: 1336 17:02:56 -1685.744457 0.000000 BFGS: 1337 17:02:56 -1685.744457 0.000000 Minimization converged after 1337 steps. Maximum force component: 1.473852288282583e-08 eV/Angstrom Maximum stress component: 8.805276819873874e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'O', 'O'] basis = [[0.00000000e+00 3.95406798e-01 8.82213258e-01] [5.00000000e-01 6.04593202e-01 3.82213258e-01] [0.00000000e+00 8.61867011e-01 1.28390817e-01] [5.00000000e-01 1.38132989e-01 6.28390817e-01] [0.00000000e+00 3.19110657e-01 3.74502702e-01] [5.00000000e-01 6.80889343e-01 8.74502702e-01] [2.48313377e-01 8.97626754e-01 6.42422545e-01] [2.51686623e-01 1.02373246e-01 1.42422545e-01] [7.48313377e-01 1.02373246e-01 1.42422545e-01] [7.51686623e-01 8.97626754e-01 6.42422545e-01] [0.00000000e+00 7.68477337e-01 4.60821622e-01] [5.00000000e-01 2.31522663e-01 9.60821622e-01] [9.75037697e-49 4.93677801e-01 5.59162087e-01] [5.00000000e-01 5.06322199e-01 5.91620871e-02] [2.69301902e-01 7.24631709e-01 1.73231606e-01] [2.30698098e-01 2.75368291e-01 6.73231606e-01] [7.69301902e-01 2.75368291e-01 6.73231606e-01] [7.30698098e-01 7.24631709e-01 1.73231606e-01] [1.94667813e-01 5.43512235e-01 5.57996939e-01] [3.05332187e-01 4.56487765e-01 5.79969394e-02] [6.94667813e-01 4.56487765e-01 5.79969394e-02] [8.05332187e-01 5.43512235e-01 5.57996939e-01] [2.58065567e-01 5.33948657e-01 7.72215986e-01] [2.41934433e-01 4.66051343e-01 2.72215986e-01] [7.58065567e-01 4.66051343e-01 2.72215986e-01] [7.41934433e-01 5.33948657e-01 7.72215986e-01] [2.09676679e-01 7.42588704e-01 3.94893303e-01] [2.90323321e-01 2.57411296e-01 8.94893303e-01] [7.09676679e-01 2.57411296e-01 8.94893303e-01] [7.90323321e-01 7.42588704e-01 3.94893303e-01] [2.68031200e-01 4.40884480e-01 4.92758675e-01] [2.31968800e-01 5.59115520e-01 9.92758675e-01] [7.68031200e-01 5.59115520e-01 9.92758675e-01] [7.31968800e-01 4.40884480e-01 4.92758675e-01] [0.00000000e+00 6.63674265e-01 7.63351104e-01] [5.00000000e-01 3.36325735e-01 2.63351104e-01] [0.00000000e+00 6.00371354e-01 2.59245062e-01] [5.00000000e-01 3.99628646e-01 7.59245062e-01] [0.00000000e+00 1.31823968e-01 7.08474266e-01] [5.00000000e-01 8.68176032e-01 2.08474266e-01]] cellpar = Cell([2.7782207071834315, 5.158157273055903, 2.657245511090274]) forces = [[ 0.00000000e+00 8.52275589e-09 -6.96619690e-09] [ 0.00000000e+00 -8.52275589e-09 -6.96619690e-09] [ 0.00000000e+00 4.30353391e-09 3.97803546e-10] [ 0.00000000e+00 -4.30353391e-09 3.97803546e-10] [-1.40264301e-28 3.27378242e-09 3.30026409e-09] [ 1.40264301e-28 -3.27378242e-09 3.30026409e-09] [ 1.47385229e-08 5.69619181e-09 -2.07488203e-10] [-1.47385229e-08 -5.69619181e-09 -2.07488203e-10] [ 1.47385229e-08 -5.69619181e-09 -2.07488203e-10] [-1.47385229e-08 5.69619181e-09 -2.07488203e-10] [ 0.00000000e+00 -2.77368510e-09 -4.78391717e-09] [-1.75330376e-29 2.77368510e-09 -4.78391717e-09] [-1.40264301e-28 3.21151453e-09 -2.60008498e-09] [ 0.00000000e+00 -3.21151453e-09 -2.60008498e-09] [ 1.29432653e-09 -2.24369541e-09 2.84175886e-09] [-1.29432653e-09 2.24369541e-09 2.84175886e-09] [ 1.29432653e-09 2.24369541e-09 2.84175886e-09] [-1.29432653e-09 -2.24369541e-09 2.84175886e-09] [-3.19260516e-09 1.29365938e-09 -2.69616197e-09] [ 3.19260516e-09 -1.29365938e-09 -2.69616197e-09] [-3.19260516e-09 -1.29365938e-09 -2.69616197e-09] [ 3.19260516e-09 1.29365938e-09 -2.69616197e-09] [ 5.14659301e-10 -2.63991184e-09 3.01846572e-09] [-5.14659301e-10 2.63991184e-09 3.01846572e-09] [ 5.14659301e-10 2.63991184e-09 3.01846572e-09] [-5.14659301e-10 -2.63991184e-09 3.01846572e-09] [-4.06807213e-09 -1.36533704e-09 -1.89211595e-09] [ 4.06807213e-09 1.36533704e-09 -1.89211595e-09] [-4.06807213e-09 1.36533704e-09 -1.89211595e-09] [ 4.06807213e-09 -1.36533704e-09 -1.89211595e-09] [ 1.50257345e-10 -8.57942969e-10 -1.53989571e-09] [-1.50257345e-10 8.57942969e-10 -1.53989571e-09] [ 1.50257345e-10 8.57942969e-10 -1.53989571e-09] [-1.50257345e-10 -8.57942969e-10 -1.53989571e-09] [ 0.00000000e+00 -5.87301998e-09 -2.26717678e-09] [ 0.00000000e+00 5.87301998e-09 -2.26717678e-09] [ 0.00000000e+00 -3.98138087e-09 1.23241365e-08] [ 0.00000000e+00 3.98138087e-09 1.23241365e-08] [ 0.00000000e+00 3.07449070e-09 1.54618191e-09] [ 0.00000000e+00 -3.07449070e-09 1.54618191e-09]] stress = [-8.80527682e-10 -4.94404567e-10 -3.74039435e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -42.143611418532664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0