element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B9C3D2_oP68_19_3a_9a_3a_2a Parameter names: ['a', 'b/a', 'c/a', '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', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9827', '1.0701448', '1.7267676', '0.15976917', '0.0959596', '0.53086735', '0.47752232', '0.0035219003', '0.5994408', '0.58697217', '0.83253803', '0.28560639', '0.68019761', '0.90512728', '0.4921175', '0.30891594', '0.10581169', '0.72613231', '0.55534344', '0.078290331', '0.75690441', '0.73505234', '0.87985253', '0.63414899', '0.3757304', '0.94574677', '0.44546294', '0.1679778', '0.22898491', '0.56954235', '0.063754191', '0.010890188', '0.58040325', '0.096248476', '0.11114958', '0.44826451', '0.61737583', '0.78525506', '0.19969664', '0.34780182', '0.01652987', '0.51789244', '0.64966886', '0.93336122', '0.5742078', '0.44219008', '0.062874405', '0.70214443', '0.41284157', '0.8270347', '0.3171402', '0.72805542', '0.8871505', '0.3421421'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.15976917 0.0959596 0.53086735] [0.47752232 0.0035219 0.5994408 ] [0.58697217 0.83253803 0.28560639] [0.68019761 0.90512728 0.4921175 ] [0.30891594 0.10581169 0.72613231] [0.55534344 0.07829033 0.75690441] [0.73505234 0.87985253 0.63414899] [0.3757304 0.94574677 0.44546294] [0.1679778 0.22898491 0.56954235] [0.06375419 0.01089019 0.58040325] [0.09624848 0.11114958 0.44826451] [0.61737583 0.78525506 0.19969664] [0.34780182 0.01652987 0.51789244] [0.64966886 0.93336122 0.5742078 ] [0.44219008 0.0628744 0.70214443] [0.41284157 0.8270347 0.3171402 ] [0.72805542 0.8871505 0.3421421 ]] spacegroup = 19 cell = [[6.9827, 0, 0], [0, 7.4725, 0], [0, 0, 12.0575]] ========================================= Step Time Energy fmax BFGS: 0 09:36:36 -336.028885 107.196541 BFGS: 1 09:36:36 -400.426617 35.466096 BFGS: 2 09:36:36 -404.915934 69.653029 BFGS: 3 09:36:36 -407.426488 39.881922 BFGS: 4 09:36:37 -412.781213 26.263056 BFGS: 5 09:36:37 -418.119737 20.258547 BFGS: 6 09:36:37 -418.690300 39.868025 BFGS: 7 09:36:37 -417.542470 43.801441 BFGS: 8 09:36:37 -417.724532 29.449582 BFGS: 9 09:36:37 -420.943860 32.570583 BFGS: 10 09:36:37 -423.544768 13.220071 BFGS: 11 09:36:38 -426.270033 12.286739 BFGS: 12 09:36:38 -423.161294 47.754128 BFGS: 13 09:36:38 -429.584253 19.022049 BFGS: 14 09:36:38 -429.433529 33.279980 BFGS: 15 09:36:38 -431.230122 31.869295 BFGS: 16 09:36:38 -436.027219 21.365995 BFGS: 17 09:36:39 -441.574093 18.502570 BFGS: 18 09:36:39 -446.924632 21.319367 BFGS: 19 09:36:39 -450.737979 26.817923 BFGS: 20 09:36:40 -454.948667 24.449658 BFGS: 21 09:36:40 -459.029424 21.743874 BFGS: 22 09:36:41 -462.446147 20.888708 BFGS: 23 09:36:42 -465.638571 23.122004 BFGS: 24 09:36:42 -470.562036 22.327809 BFGS: 25 09:36:42 -474.882079 21.780925 BFGS: 26 09:36:43 -477.879235 18.848270 BFGS: 27 09:36:43 -481.247046 16.276883 BFGS: 28 09:36:43 -484.346464 16.604812 BFGS: 29 09:36:44 -487.488475 16.749782 BFGS: 30 09:36:44 -490.611295 19.622925 BFGS: 31 09:36:44 -493.693655 23.720217 BFGS: 32 09:36:45 -496.730242 26.988499 BFGS: 33 09:36:45 -499.651425 28.970359 BFGS: 34 09:36:46 -502.323299 29.404225 BFGS: 35 09:36:46 -504.770937 30.895531 BFGS: 36 09:36:46 -507.278020 31.928972 BFGS: 37 09:36:46 -509.750885 29.028398 BFGS: 38 09:36:47 -512.124666 26.453386 BFGS: 39 09:36:47 -514.627130 23.427865 BFGS: 40 09:36:48 -517.163218 20.323512 BFGS: 41 09:36:48 -519.705594 26.148849 BFGS: 42 09:36:48 -522.231453 36.723531 BFGS: 43 09:36:48 -524.719852 48.569779 BFGS: 44 09:36:49 -527.296224 58.803242 BFGS: 45 09:36:49 -530.909999 64.667185 BFGS: 46 09:36:50 -535.277152 69.094271 BFGS: 47 09:36:50 -539.527859 73.172188 BFGS: 48 09:36:50 -543.264595 79.572917 BFGS: 49 09:36:51 -552.789170 78.354726 BFGS: 50 09:36:52 -561.976775 75.261097 BFGS: 51 09:36:52 -570.000510 64.319284 BFGS: 52 09:36:53 -582.048892 54.117813 BFGS: 53 09:36:54 -593.024987 47.744798 BFGS: 54 09:36:54 -604.836547 41.275988 BFGS: 55 09:36:54 -615.318986 35.544537 BFGS: 56 09:36:54 -623.676705 32.260679 BFGS: 57 09:36:55 -635.492601 28.358296 BFGS: 58 09:36:56 -644.673371 29.734211 BFGS: 59 09:36:56 -653.699722 30.223932 BFGS: 60 09:36:56 -661.745242 28.986101 BFGS: 61 09:36:57 -669.956048 34.225651 BFGS: 62 09:36:57 -676.571241 34.249802 BFGS: 63 09:36:57 -683.167560 42.097457 BFGS: 64 09:36:58 -688.864192 45.248865 BFGS: 65 09:36:58 -694.372436 47.485363 BFGS: 66 09:36:59 -700.036703 50.432118 BFGS: 67 09:36:59 -705.229146 49.464894 BFGS: 68 09:36:59 -710.174830 49.706062 BFGS: 69 09:37:00 -714.537382 45.767669 BFGS: 70 09:37:00 -722.244015 36.337997 BFGS: 71 09:37:00 -730.264387 29.338251 BFGS: 72 09:37:01 -735.566113 32.931797 BFGS: 73 09:37:01 -740.188045 26.814476 BFGS: 74 09:37:01 -744.012830 29.001985 BFGS: 75 09:37:01 -747.746871 30.896198 BFGS: 76 09:37:01 -751.494684 32.332515 BFGS: 77 09:37:02 -755.205993 33.385937 BFGS: 78 09:37:02 -758.807317 33.844561 BFGS: 79 09:37:02 -762.252550 33.403481 BFGS: 80 09:37:02 -766.437471 33.539617 BFGS: 81 09:37:02 -770.439196 33.392364 BFGS: 82 09:37:02 -774.274715 32.890643 BFGS: 83 09:37:02 -778.098081 32.873225 BFGS: 84 09:37:03 -781.594293 33.142661 BFGS: 85 09:37:03 -784.966016 32.597264 BFGS: 86 09:37:03 -787.996407 32.940252 BFGS: 87 09:37:03 -790.799649 32.232912 BFGS: 88 09:37:04 -793.542586 32.271721 BFGS: 89 09:37:04 -796.021972 31.964415 BFGS: 90 09:37:04 -798.506754 31.447693 BFGS: 91 09:37:05 -800.799535 31.466129 BFGS: 92 09:37:05 -803.081174 30.607820 BFGS: 93 09:37:05 -805.241875 30.529923 BFGS: 94 09:37:06 -807.359100 29.837239 BFGS: 95 09:37:06 -809.399241 29.518315 BFGS: 96 09:37:07 -811.400871 28.919477 BFGS: 97 09:37:07 -813.336483 28.557923 BFGS: 98 09:37:08 -815.247450 27.949472 BFGS: 99 09:37:08 -817.098713 27.675116 BFGS: 100 09:37:08 -818.933332 26.969862 BFGS: 101 09:37:09 -820.717397 26.841268 BFGS: 102 09:37:09 -822.486712 26.109477 BFGS: 103 09:37:09 -824.219093 25.890135 BFGS: 104 09:37:10 -825.933249 25.375269 BFGS: 105 09:37:10 -827.625244 25.022218 BFGS: 106 09:37:10 -829.301871 24.626059 BFGS: 107 09:37:10 -830.963346 24.229531 BFGS: 108 09:37:11 -832.616218 23.893021 BFGS: 109 09:37:11 -834.258922 23.481195 BFGS: 110 09:37:12 -835.899972 23.190885 BFGS: 111 09:37:12 -837.533711 22.770225 BFGS: 112 09:37:12 -839.173993 22.513072 BFGS: 113 09:37:13 -840.811321 22.104802 BFGS: 114 09:37:13 -842.459727 21.841935 BFGS: 115 09:37:13 -844.111488 22.037946 BFGS: 116 09:37:14 -845.776768 22.375780 BFGS: 117 09:37:14 -847.452744 22.721235 BFGS: 118 09:37:15 -849.138064 23.082904 BFGS: 119 09:37:15 -850.826806 23.456918 BFGS: 120 09:37:16 -852.532799 23.840721 BFGS: 121 09:37:16 -854.268874 24.222478 BFGS: 122 09:37:17 -856.057086 24.658600 BFGS: 123 09:37:17 -857.835174 25.162818 BFGS: 124 09:37:17 -859.730710 25.567175 BFGS: 125 09:37:18 -861.703635 26.077454 BFGS: 126 09:37:18 -863.842850 26.523530 BFGS: 127 09:37:18 -866.147785 27.330628 BFGS: 128 09:37:19 -868.425002 28.224985 BFGS: 129 09:37:19 -871.042793 28.881795 BFGS: 130 09:37:19 -873.994554 29.615148 BFGS: 131 09:37:19 -876.513322 30.453368 BFGS: 132 09:37:20 -880.516668 30.967380 BFGS: 133 09:37:20 -884.484286 31.366103 BFGS: 134 09:37:21 -887.919857 31.260650 BFGS: 135 09:37:21 -890.832491 31.130803 BFGS: 136 09:37:21 -893.408286 30.951216 BFGS: 137 09:37:22 -895.999883 30.775870 BFGS: 138 09:37:22 -898.627853 30.426362 BFGS: 139 09:37:23 -901.338383 29.852108 BFGS: 140 09:37:23 -904.116071 28.978857 BFGS: 141 09:37:23 -906.995824 27.737208 BFGS: 142 09:37:24 -909.958300 26.134924 BFGS: 143 09:37:24 -913.031157 24.839439 BFGS: 144 09:37:25 -916.183278 24.597443 BFGS: 145 09:37:25 -919.453924 24.314199 BFGS: 146 09:37:25 -922.799834 24.043962 BFGS: 147 09:37:26 -926.254598 23.826291 BFGS: 148 09:37:26 -929.754094 23.683037 BFGS: 149 09:37:26 -933.279891 23.656660 BFGS: 150 09:37:27 -936.723854 25.209365 BFGS: 151 09:37:27 -939.999404 28.531705 BFGS: 152 09:37:27 -943.113107 31.609366 BFGS: 153 09:37:27 -946.125153 33.542978 BFGS: 154 09:37:28 -949.159666 35.333786 BFGS: 155 09:37:28 -952.198310 37.189057 BFGS: 156 09:37:28 -955.577840 38.535628 BFGS: 157 09:37:29 -958.909949 39.553402 BFGS: 158 09:37:29 -962.182313 40.142500 BFGS: 159 09:37:29 -965.188252 40.986124 BFGS: 160 09:37:30 -967.863416 41.462760 BFGS: 161 09:37:30 -970.424760 42.483842 BFGS: 162 09:37:31 -972.908700 42.957888 BFGS: 163 09:37:31 -975.422535 44.193000 BFGS: 164 09:37:32 -977.982257 44.548264 BFGS: 165 09:37:32 -980.536179 45.353757 BFGS: 166 09:37:32 -983.131489 46.004265 BFGS: 167 09:37:33 -985.732447 46.721823 BFGS: 168 09:37:33 -988.354689 47.388601 BFGS: 169 09:37:34 -991.001555 48.003589 BFGS: 170 09:37:34 -993.705362 48.489852 BFGS: 171 09:37:34 -996.479118 48.752550 BFGS: 172 09:37:35 -999.361071 48.771377 BFGS: 173 09:37:35 -1002.357916 48.379383 BFGS: 174 09:37:35 -1005.495414 47.669750 BFGS: 175 09:37:36 -1008.802330 46.460409 BFGS: 176 09:37:36 -1011.852923 45.201365 BFGS: 177 09:37:37 -1014.787013 43.783162 BFGS: 178 09:37:37 -1017.520148 42.522052 BFGS: 179 09:37:37 -1020.169482 41.220569 BFGS: 180 09:37:38 -1022.717077 40.146449 BFGS: 181 09:37:38 -1025.212828 38.936867 BFGS: 182 09:37:39 -1027.653484 38.011826 BFGS: 183 09:37:39 -1030.051830 36.850698 BFGS: 184 09:37:39 -1032.412471 36.029623 BFGS: 185 09:37:40 -1034.728956 34.944154 BFGS: 186 09:37:40 -1037.018837 34.100761 BFGS: 187 09:37:40 -1039.262635 33.268553 BFGS: 188 09:37:41 -1041.498067 32.315638 BFGS: 189 09:37:41 -1043.694777 31.788726 BFGS: 190 09:37:42 -1045.903322 30.904235 BFGS: 191 09:37:42 -1048.098972 30.451213 BFGS: 192 09:37:42 -1050.311611 29.831247 BFGS: 193 09:37:43 -1052.527360 30.017237 BFGS: 194 09:37:43 -1054.747918 30.549490 BFGS: 195 09:37:43 -1056.962499 31.063026 BFGS: 196 09:37:44 -1059.160861 31.620109 BFGS: 197 09:37:44 -1061.333389 32.113380 BFGS: 198 09:37:44 -1063.451453 32.605489 BFGS: 199 09:37:45 -1065.523201 32.902998 BFGS: 200 09:37:45 -1067.591446 33.064596 BFGS: 201 09:37:45 -1069.660111 33.280292 BFGS: 202 09:37:46 -1071.715947 33.458917 BFGS: 203 09:37:46 -1073.764834 33.658543 BFGS: 204 09:37:46 -1075.872338 33.748706 BFGS: 205 09:37:46 -1078.032115 34.044193 BFGS: 206 09:37:46 -1080.218148 34.209889 BFGS: 207 09:37:46 -1082.365995 34.348351 BFGS: 208 09:37:46 -1084.536684 34.093294 BFGS: 209 09:37:47 -1086.870116 33.906532 BFGS: 210 09:37:47 -1089.166737 33.736264 BFGS: 211 09:37:47 -1091.651535 33.001972 BFGS: 212 09:37:48 -1094.305742 32.396348 BFGS: 213 09:37:48 -1097.231072 31.276050 BFGS: 214 09:37:49 -1100.168657 31.974777 BFGS: 215 09:37:49 -1103.086424 32.526095 BFGS: 216 09:37:49 -1106.147541 33.391236 BFGS: 217 09:37:50 -1109.236909 34.522173 BFGS: 218 09:37:50 -1112.398522 35.794187 BFGS: 219 09:37:50 -1115.301673 37.128634 BFGS: 220 09:37:51 -1118.239449 38.315998 BFGS: 221 09:37:51 -1120.653679 38.902578 BFGS: 222 09:37:51 -1123.206707 39.710541 BFGS: 223 09:37:52 -1125.497943 39.646706 BFGS: 224 09:37:52 -1127.721766 39.857367 BFGS: 225 09:37:52 -1129.860592 39.432943 BFGS: 226 09:37:53 -1131.879187 39.290100 BFGS: 227 09:37:53 -1133.810925 38.695158 BFGS: 228 09:37:53 -1135.614386 38.247328 BFGS: 229 09:37:53 -1137.326957 37.505642 BFGS: 230 09:37:53 -1138.937131 36.825735 BFGS: 231 09:37:53 -1140.479250 36.004213 BFGS: 232 09:37:53 -1141.961535 35.192868 BFGS: 233 09:37:54 -1143.407903 34.325861 BFGS: 234 09:37:54 -1144.824355 33.472736 BFGS: 235 09:37:54 -1146.222601 32.609584 BFGS: 236 09:37:54 -1147.604012 31.736828 BFGS: 237 09:37:54 -1148.973014 30.887006 BFGS: 238 09:37:54 -1150.331358 30.428338 BFGS: 239 09:37:54 -1151.679632 31.308646 BFGS: 240 09:37:54 -1153.022103 31.564463 BFGS: 241 09:37:55 -1154.356189 32.256170 BFGS: 242 09:37:55 -1155.685212 32.520134 BFGS: 243 09:37:55 -1157.002994 32.975666 BFGS: 244 09:37:55 -1158.311911 33.261631 BFGS: 245 09:37:55 -1159.615382 33.590658 BFGS: 246 09:37:56 -1160.934262 33.863911 BFGS: 247 09:37:56 -1162.299981 34.165482 BFGS: 248 09:37:56 -1163.767637 34.504911 BFGS: 249 09:37:57 -1165.411992 34.951365 BFGS: 250 09:37:57 -1167.228352 35.445863 BFGS: 251 09:37:57 -1169.192163 35.719971 BFGS: 252 09:37:58 -1171.225392 35.656104 BFGS: 253 09:37:58 -1173.315695 35.344164 BFGS: 254 09:37:58 -1175.312792 34.877288 BFGS: 255 09:37:59 -1177.361512 34.238337 BFGS: 256 09:37:59 -1179.192609 33.676351 BFGS: 257 09:37:59 -1181.054146 32.888013 BFGS: 258 09:38:00 -1182.740128 32.279493 BFGS: 259 09:38:00 -1184.345193 31.491804 BFGS: 260 09:38:00 -1185.836480 30.932004 BFGS: 261 09:38:00 -1187.233501 30.192795 BFGS: 262 09:38:01 -1188.550709 29.684083 BFGS: 263 09:38:01 -1189.791394 29.065953 BFGS: 264 09:38:01 -1190.971209 28.543222 BFGS: 265 09:38:01 -1192.095026 28.048745 BFGS: 266 09:38:02 -1193.174598 27.536817 BFGS: 267 09:38:02 -1194.213480 27.123121 BFGS: 268 09:38:02 -1195.220180 26.644453 BFGS: 269 09:38:02 -1196.197566 26.271406 BFGS: 270 09:38:03 -1197.149810 25.849469 BFGS: 271 09:38:03 -1198.078378 25.489199 BFGS: 272 09:38:03 -1198.985186 25.123793 BFGS: 273 09:38:03 -1199.871105 24.784369 BFGS: 274 09:38:04 -1200.736789 24.459599 BFGS: 275 09:38:04 -1201.582387 24.148349 BFGS: 276 09:38:04 -1202.407896 23.855596 BFGS: 277 09:38:05 -1203.212310 23.574916 BFGS: 278 09:38:05 -1203.996138 23.310484 BFGS: 279 09:38:05 -1204.745863 23.066267 BFGS: 280 09:38:06 -1206.024726 22.432305 BFGS: 281 09:38:06 -1206.996887 22.441480 BFGS: 282 09:38:06 -1207.867000 22.503553 BFGS: 283 09:38:07 -1209.268191 22.395684 BFGS: 284 09:38:07 -1210.282323 22.420102 BFGS: 285 09:38:07 -1211.298325 22.488606 BFGS: 286 09:38:08 -1212.182422 22.593684 BFGS: 287 09:38:08 -1213.426336 22.706293 BFGS: 288 09:38:08 -1214.625380 23.131226 BFGS: 289 09:38:09 -1215.976730 23.460403 BFGS: 290 09:38:09 -1217.310158 23.823058 BFGS: 291 09:38:10 -1218.552990 24.191418 BFGS: 292 09:38:10 -1219.729418 24.465588 BFGS: 293 09:38:10 -1220.869136 24.725568 BFGS: 294 09:38:11 -1222.030255 24.855853 BFGS: 295 09:38:11 -1223.229272 24.968112 BFGS: 296 09:38:11 -1224.489998 24.894596 BFGS: 297 09:38:12 -1225.798223 24.849535 BFGS: 298 09:38:12 -1227.177202 24.552042 BFGS: 299 09:38:12 -1228.607217 24.398056 BFGS: 300 09:38:13 -1230.120898 23.891202 BFGS: 301 09:38:13 -1231.695427 23.709413 BFGS: 302 09:38:13 -1233.360108 23.038009 BFGS: 303 09:38:13 -1235.097691 23.072344 BFGS: 304 09:38:14 -1236.922125 23.121710 BFGS: 305 09:38:14 -1238.842280 23.159063 BFGS: 306 09:38:14 -1240.810012 23.190769 BFGS: 307 09:38:14 -1242.917220 23.447952 BFGS: 308 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BFGS: 1600 09:48:48 -3236.392555 3.231512 BFGS: 1601 09:48:48 -3236.453808 2.699839 BFGS: 1602 09:48:49 -3236.464152 2.589546 BFGS: 1603 09:48:50 -3236.469519 2.516385 BFGS: 1604 09:48:51 -3236.472370 2.478869 BFGS: 1605 09:48:51 -3236.474221 2.424082 BFGS: 1606 09:48:52 -3236.474674 2.422128 BFGS: 1607 09:48:52 -3236.476606 2.428286 BFGS: 1608 09:48:53 -3236.479891 2.408584 BFGS: 1609 09:48:54 -3236.486520 2.415029 BFGS: 1610 09:48:55 -3236.503284 2.370346 BFGS: 1611 09:48:56 -3236.542109 2.765336 BFGS: 1612 09:48:56 -3236.625910 3.528319 BFGS: 1613 09:48:57 -3236.758811 3.807054 BFGS: 1614 09:48:58 -3236.894238 2.998854 BFGS: 1615 09:48:58 -3236.964340 2.150870 BFGS: 1616 09:48:59 -3236.977509 2.272696 BFGS: 1617 09:49:00 -3236.981035 2.345724 BFGS: 1618 09:49:01 -3236.982912 2.394795 BFGS: 1619 09:49:01 -3236.983797 2.444294 BFGS: 1620 09:49:02 -3236.984538 2.541764 BFGS: 1621 09:49:03 -3236.984591 2.568634 BFGS: 1622 09:49:04 -3236.984657 2.595811 BFGS: 1623 09:49:04 -3236.984733 2.613778 BFGS: 1624 09:49:05 -3236.984991 2.654407 BFGS: 1625 09:49:06 -3236.985568 2.712816 BFGS: 1626 09:49:07 -3236.987147 2.815497 BFGS: 1627 09:49:07 -3236.991096 2.977942 BFGS: 1628 09:49:08 -3237.001365 3.238737 BFGS: 1629 09:49:08 -3237.026857 3.603839 BFGS: 1630 09:49:09 -3237.085577 3.994418 BFGS: 1631 09:49:10 -3237.203611 4.326088 BFGS: 1632 09:49:10 -3237.361829 3.964101 BFGS: 1633 09:49:11 -3237.473238 2.135958 BFGS: 1634 09:49:11 -3237.504600 0.733850 BFGS: 1635 09:49:12 -3237.507600 0.581970 BFGS: 1636 09:49:12 -3237.507975 0.580096 BFGS: 1637 09:49:13 -3237.508212 0.575855 BFGS: 1638 09:49:13 -3237.508265 0.574656 BFGS: 1639 09:49:14 -3237.508610 0.566025 BFGS: 1640 09:49:14 -3237.509117 0.556676 BFGS: 1641 09:49:15 -3237.510589 0.581262 BFGS: 1642 09:49:15 -3237.513959 0.664475 BFGS: 1643 09:49:16 -3237.522185 0.775617 BFGS: 1644 09:49:16 -3237.539214 0.834547 BFGS: 1645 09:49:17 -3237.565880 0.748220 BFGS: 1646 09:49:17 -3237.589404 0.526871 BFGS: 1647 09:49:18 -3237.598017 0.320460 BFGS: 1648 09:49:18 -3237.599123 0.280582 BFGS: 1649 09:49:19 -3237.599227 0.280496 BFGS: 1650 09:49:19 -3237.599274 0.281760 BFGS: 1651 09:49:20 -3237.599292 0.281483 BFGS: 1652 09:49:20 -3237.599306 0.293319 BFGS: 1653 09:49:21 -3237.599310 0.296053 BFGS: 1654 09:49:22 -3237.599340 0.310362 BFGS: 1655 09:49:22 -3237.599389 0.323991 BFGS: 1656 09:49:23 -3237.599537 0.350191 BFGS: 1657 09:49:23 -3237.599894 0.390645 BFGS: 1658 09:49:24 -3237.600839 0.457326 BFGS: 1659 09:49:24 -3237.603192 0.558895 BFGS: 1660 09:49:25 -3237.608766 0.689325 BFGS: 1661 09:49:25 -3237.619924 0.840178 BFGS: 1662 09:49:26 -3237.635486 0.785966 BFGS: 1663 09:49:26 -3237.647166 0.422133 BFGS: 1664 09:49:27 -3237.650803 0.203677 BFGS: 1665 09:49:27 -3237.651117 0.212918 BFGS: 1666 09:49:27 -3237.651144 0.212511 BFGS: 1667 09:49:28 -3237.651158 0.210607 BFGS: 1668 09:49:28 -3237.651159 0.211323 BFGS: 1669 09:49:29 -3237.651160 0.211173 BFGS: 1670 09:49:30 -3237.651160 0.211199 BFGS: 1671 09:49:30 -3237.651160 0.211236 BFGS: 1672 09:49:31 -3237.651160 0.211291 BFGS: 1673 09:49:31 -3237.651160 0.211383 BFGS: 1674 09:49:32 -3237.651160 0.211526 BFGS: 1675 09:49:32 -3237.651160 0.211752 BFGS: 1676 09:49:33 -3237.651161 0.212104 BFGS: 1677 09:49:34 -3237.651164 0.212639 BFGS: 1678 09:49:34 -3237.651171 0.213424 BFGS: 1679 09:49:35 -3237.651190 0.214481 BFGS: 1680 09:49:35 -3237.651240 0.215653 BFGS: 1681 09:49:36 -3237.651367 0.216131 BFGS: 1682 09:49:36 -3237.651686 0.255032 BFGS: 1683 09:49:37 -3237.652440 0.387772 BFGS: 1684 09:49:38 -3237.653988 0.521380 BFGS: 1685 09:49:38 -3237.656182 0.518831 BFGS: 1686 09:49:39 -3237.657950 0.301753 BFGS: 1687 09:49:40 -3237.658498 0.078311 BFGS: 1688 09:49:40 -3237.658551 0.038421 BFGS: 1689 09:49:41 -3237.658553 0.038366 BFGS: 1690 09:49:41 -3237.658553 0.038257 BFGS: 1691 09:49:42 -3237.658554 0.038161 BFGS: 1692 09:49:43 -3237.658555 0.038050 BFGS: 1693 09:49:43 -3237.658559 0.037733 BFGS: 1694 09:49:44 -3237.658567 0.037184 BFGS: 1695 09:49:44 -3237.658591 0.035948 BFGS: 1696 09:49:45 -3237.658647 0.033416 BFGS: 1697 09:49:45 -3237.658768 0.043676 BFGS: 1698 09:49:46 -3237.658955 0.042833 BFGS: 1699 09:49:46 -3237.659174 0.027262 BFGS: 1700 09:49:47 -3237.659252 0.009025 BFGS: 1701 09:49:48 -3237.659264 0.001562 BFGS: 1702 09:49:49 -3237.659264 0.000573 BFGS: 1703 09:49:49 -3237.659264 0.000182 BFGS: 1704 09:49:50 -3237.659264 0.000038 BFGS: 1705 09:49:51 -3237.659264 0.000014 BFGS: 1706 09:49:51 -3237.659264 0.000001 BFGS: 1707 09:49:52 -3237.659264 0.000001 BFGS: 1708 09:49:52 -3237.659264 0.000000 BFGS: 1709 09:49:53 -3237.659264 0.000000 BFGS: 1710 09:49:53 -3237.659264 0.000000 BFGS: 1711 09:49:54 -3237.659264 0.000000 BFGS: 1712 09:49:54 -3237.659264 0.000000 Minimization converged after 1712 steps. Maximum force component: 1.0134654259220716e-08 eV/Angstrom Maximum stress component: 6.77948940853108e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.26009401 0.08868798 0.47048571] [0.23990599 0.91131202 0.97048571] [0.73990599 0.58868798 0.02951429] [0.76009401 0.41131202 0.52951429] [0.25420008 0.86583761 0.77581837] [0.24579992 0.13416239 0.27581837] [0.74579992 0.36583761 0.72418163] [0.75420008 0.63416239 0.22418163] [0.22759469 0.81527054 0.27514599] [0.27240531 0.18472946 0.77514599] [0.77240531 0.31527054 0.22485401] [0.72759469 0.68472946 0.72485401] [0.76155264 0.98770381 0.52337679] [0.73844736 0.01229619 0.02337679] [0.23844736 0.48770381 0.97662321] [0.26155264 0.51229619 0.47662321] [0.75985484 0.92499129 0.68277062] [0.74014516 0.07500871 0.18277062] [0.24014516 0.42499129 0.81722938] [0.25985484 0.57500871 0.31722938] [0.25940653 0.02250511 0.74016161] [0.24059347 0.97749489 0.24016161] [0.74059347 0.52250511 0.75983839] [0.75940653 0.47749489 0.25983839] [0.12206957 0.78555286 0.65534472] [0.37793043 0.21444714 0.15534472] [0.87793043 0.28555286 0.84465528] [0.62206957 0.71444714 0.34465528] [0.98151805 0.94844729 0.45967412] [0.51848195 0.05155271 0.95967412] [0.01848195 0.44844729 0.04032588] [0.48151805 0.55155271 0.54032588] [0.7527867 0.83432027 0.66728819] [0.7472133 0.16567973 0.16728819] [0.2472133 0.33432027 0.83271181] [0.2527867 0.66567973 0.33271181] [0.77172502 0.79069156 0.59315258] [0.72827498 0.20930844 0.09315258] [0.22827498 0.29069156 0.90684742] [0.27172502 0.70930844 0.40684742] [0.53548714 0.94814183 0.45988895] [0.96451286 0.05185817 0.95988895] [0.46451286 0.44814183 0.04011105] [0.03548714 0.55185817 0.54011105] [0.25623031 0.91029 0.40391423] [0.24376969 0.08971 0.90391423] [0.74376969 0.41029 0.09608577] [0.75623031 0.58971 0.59608577] [0.26136413 0.68959593 0.55620602] [0.23863587 0.31040407 0.05620602] [0.73863587 0.18959593 0.94379398] [0.76136413 0.81040407 0.44379398] [0.26485464 0.90298711 0.58226275] [0.23514536 0.09701289 0.08226275] [0.73514536 0.40298711 0.91773725] [0.76485464 0.59701289 0.41773725] [0.76380016 0.06777755 0.64491731] [0.73619984 0.93222245 0.14491731] [0.23619984 0.56777755 0.85508269] [0.26380016 0.43222245 0.35508269] [0.24671333 0.52426473 0.66385984] [0.25328667 0.47573527 0.16385984] [0.75328667 0.02426473 0.83614016] [0.74671333 0.97573527 0.33614016] [0.75486064 0.25624592 0.40927209] [0.74513936 0.74375408 0.90927209] [0.24513936 0.75624592 0.09072791] [0.25486064 0.24375408 0.59072791]] cellpar = Cell([1.4038164976673124, 6.676079572619003, 7.099053503323045]) forces = [[ 2.62504742e-10 -4.92427076e-09 8.85205766e-10] [-2.62504742e-10 4.92427076e-09 8.85205766e-10] [-2.62504742e-10 -4.92427076e-09 -8.85205766e-10] [ 2.62504742e-10 4.92427076e-09 -8.85205766e-10] [-2.69615340e-09 2.63079346e-09 6.99551103e-09] [ 2.69615340e-09 -2.63079346e-09 6.99551103e-09] [ 2.69615340e-09 2.63079346e-09 -6.99551103e-09] [-2.69615340e-09 -2.63079346e-09 -6.99551103e-09] [ 3.20128160e-09 1.97459010e-09 1.80111862e-09] [-3.20128160e-09 -1.97459010e-09 1.80111862e-09] [-3.20128160e-09 1.97459010e-09 -1.80111862e-09] [ 3.20128160e-09 -1.97459010e-09 -1.80111862e-09] [ 5.79701021e-10 -3.08562519e-10 -5.91616961e-09] [-5.79701021e-10 3.08562519e-10 -5.91616961e-09] [-5.79701021e-10 -3.08562519e-10 5.91616961e-09] [ 5.79701021e-10 3.08562519e-10 5.91616961e-09] [ 1.98400246e-09 -7.52317404e-10 8.30531597e-10] [-1.98400246e-09 7.52317404e-10 8.30531597e-10] [-1.98400246e-09 -7.52317404e-10 -8.30531597e-10] [ 1.98400246e-09 7.52317404e-10 -8.30531597e-10] [ 1.45891485e-10 -2.97176047e-09 3.39790521e-09] [-1.45891485e-10 2.97176047e-09 3.39790521e-09] [-1.45891485e-10 -2.97176047e-09 -3.39790521e-09] [ 1.45891485e-10 2.97176047e-09 -3.39790521e-09] [-1.00120028e-09 1.67017628e-09 -5.92693462e-10] [ 1.00120028e-09 -1.67017628e-09 -5.92693462e-10] [ 1.00120028e-09 1.67017628e-09 5.92693462e-10] [-1.00120028e-09 -1.67017628e-09 5.92693462e-10] [-4.85269824e-10 -1.21181627e-09 1.19389258e-09] [ 4.85269824e-10 1.21181627e-09 1.19389258e-09] [ 4.85269824e-10 -1.21181627e-09 -1.19389258e-09] [-4.85269824e-10 1.21181627e-09 -1.19389258e-09] [ 7.89376186e-10 -1.49834912e-09 -1.50675257e-09] [-7.89376186e-10 1.49834912e-09 -1.50675257e-09] [-7.89376186e-10 -1.49834912e-09 1.50675257e-09] [ 7.89376186e-10 1.49834912e-09 1.50675257e-09] [-3.85582728e-10 -1.42304743e-09 1.14189646e-09] [ 3.85582728e-10 1.42304743e-09 1.14189646e-09] [ 3.85582728e-10 -1.42304743e-09 -1.14189646e-09] [-3.85582728e-10 1.42304743e-09 -1.14189646e-09] [-4.29041428e-10 8.69962611e-10 7.04211203e-10] [ 4.29041428e-10 -8.69962611e-10 7.04211203e-10] [ 4.29041428e-10 8.69962611e-10 -7.04211203e-10] [-4.29041428e-10 -8.69962611e-10 -7.04211203e-10] [-1.15092421e-09 3.29314294e-09 3.47203469e-09] [ 1.15092421e-09 -3.29314294e-09 3.47203469e-09] [ 1.15092421e-09 3.29314294e-09 -3.47203469e-09] [-1.15092421e-09 -3.29314294e-09 -3.47203469e-09] [ 2.57532634e-09 8.80589049e-10 4.53436220e-10] [-2.57532634e-09 -8.80589049e-10 4.53436220e-10] [-2.57532634e-09 8.80589049e-10 -4.53436220e-10] [ 2.57532634e-09 -8.80589049e-10 -4.53436220e-10] [-2.65554874e-09 2.66023195e-09 1.39018948e-09] [ 2.65554874e-09 -2.66023195e-09 1.39018948e-09] [ 2.65554874e-09 2.66023195e-09 -1.39018948e-09] [-2.65554874e-09 -2.66023195e-09 -1.39018948e-09] [ 3.43006997e-11 1.53771734e-09 -1.01346543e-08] [-3.43006997e-11 -1.53771734e-09 -1.01346543e-08] [-3.43006997e-11 1.53771734e-09 1.01346543e-08] [ 3.43006997e-11 -1.53771734e-09 1.01346543e-08] [ 1.60016600e-09 1.23360978e-09 -1.93327028e-09] [-1.60016600e-09 -1.23360978e-09 -1.93327028e-09] [-1.60016600e-09 1.23360978e-09 1.93327028e-09] [ 1.60016600e-09 -1.23360978e-09 1.93327028e-09] [ 8.37609068e-10 -1.25665608e-09 -2.34448822e-09] [-8.37609068e-10 1.25665608e-09 -2.34448822e-09] [-8.37609068e-10 -1.25665608e-09 2.34448822e-09] [ 8.37609068e-10 1.25665608e-09 2.34448822e-09]] stress = [-6.77948941e-10 -5.66034682e-10 -9.37893468e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -47.612636237561745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0