element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B5C5D_mP56_14_3e_5e_5e_e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1558', '0.68909564', '0.99381172', '160.5175', '0.38082058', '0.74202712', '0.27146192', '0.3761357', '0.99585319', '0.25986908', '0.31598713', '0.23029427', '0.21298692', '0.27397738', '0.53864954', '0.1729828', '0.98391593', '0.65334022', '0.89996565', '0.073730707', '0.87896142', '0.035117619', '0.70598126', '0.90959751', '0.50251051', '0.68579108', '0.089837642', '0.47660816', '0.19743484', '0.63738403', '0.10422824', '0.25941437', '0.87214114', '0.17290652', '0.22945154', '0.10567803', '0.14958863', '0.36974868', '0.34717986', '0.25268336', '0.61815666', '8.6870087e-05', '0.44072791', '0.63797863', '0.72879812', '0.49659525'] 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', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[6.1917942e-01 7.4202712e-01 1.0935866e-01] [6.2386430e-01 9.9585319e-01 1.1626662e-01] [6.8401287e-01 2.3029427e-01 1.0300021e-01] [7.2602262e-01 5.3864954e-01 1.0099458e-01] [1.6084070e-02 6.5334022e-01 8.3950280e-02] [9.2626929e-01 8.7896142e-01 3.8613088e-02] [2.9401874e-01 9.0959751e-01 2.0347075e-01] [3.1420892e-01 8.9837642e-02 2.0918292e-01] [8.0256516e-01 6.3738403e-01 9.3206600e-02] [7.4058563e-01 8.7214114e-01 8.6507850e-02] [7.7054846e-01 1.0567803e-01 7.9862910e-02] [6.3025132e-01 3.4717986e-01 1.1706532e-01] [3.8184334e-01 8.6870087e-05 1.7742875e-01] [3.6202137e-01 7.2879812e-01 1.4138338e-01]] spacegroup = 14 cell = [[4.7763, 0, 0], [0, 9.7547, 0], [2.1293023734162, 0, 13.906125364118]] ========================================= Step Time Energy fmax BFGS: 0 21:13:41 -63.878131 831.8250 BFGS: 1 21:13:41 -227.265374 249.8266 BFGS: 2 21:13:41 -299.225653 219.2052 BFGS: 3 21:13:42 -324.543847 217.0837 BFGS: 4 21:13:42 -344.986971 207.4013 BFGS: 5 21:13:43 -365.253946 182.7815 BFGS: 6 21:13:44 -380.912774 151.2602 BFGS: 7 21:13:45 -395.522531 117.8775 BFGS: 8 21:13:46 -407.325374 85.2259 BFGS: 9 21:13:48 -417.900501 54.3602 BFGS: 10 21:13:49 -426.525569 38.4932 BFGS: 11 21:13:50 -433.163534 27.7989 BFGS: 12 21:13:52 -435.669026 22.2949 BFGS: 13 21:13:53 -438.761124 19.6570 BFGS: 14 21:13:54 -441.179954 18.6338 BFGS: 15 21:13:55 -444.711080 18.3356 BFGS: 16 21:13:58 -448.363438 19.2280 BFGS: 17 21:13:58 -453.817863 21.3267 BFGS: 18 21:13:59 -457.654778 47.0379 BFGS: 19 21:13:59 -467.137766 38.9942 BFGS: 20 21:14:01 -474.898304 18.1741 BFGS: 21 21:14:03 -480.816739 27.4412 BFGS: 22 21:14:04 -487.397513 30.8909 BFGS: 23 21:14:06 -492.134768 29.0915 BFGS: 24 21:14:07 -503.573931 21.8822 BFGS: 25 21:14:08 -514.489688 19.5786 BFGS: 26 21:14:10 -524.096085 23.9612 BFGS: 27 21:14:11 -531.935667 22.2345 BFGS: 28 21:14:12 -539.324182 19.4487 BFGS: 29 21:14:14 -545.958914 26.1096 BFGS: 30 21:14:15 -552.048600 31.8038 BFGS: 31 21:14:16 -558.224009 38.3132 BFGS: 32 21:14:18 -564.456120 44.8411 BFGS: 33 21:14:19 -570.708566 51.9437 BFGS: 34 21:14:21 -576.116758 61.0102 BFGS: 35 21:14:21 -583.937466 65.1959 BFGS: 36 21:14:24 -591.352637 72.1205 BFGS: 37 21:14:26 -597.641133 81.2711 BFGS: 38 21:14:27 -610.966889 57.2312 BFGS: 39 21:14:28 -620.968409 51.6135 BFGS: 40 21:14:29 -631.286490 44.0446 BFGS: 41 21:14:30 -640.817303 36.7710 BFGS: 42 21:14:32 -650.177230 29.4935 BFGS: 43 21:14:33 -658.252662 28.2157 BFGS: 44 21:14:33 -665.977368 27.1803 BFGS: 45 21:14:35 -672.246711 32.0441 BFGS: 46 21:14:38 -678.079502 36.6523 BFGS: 47 21:14:40 -683.432344 38.7497 BFGS: 48 21:14:41 -688.952079 39.9468 BFGS: 49 21:14:43 -694.466433 39.9176 BFGS: 50 21:14:43 -699.930209 39.7435 BFGS: 51 21:14:45 -705.391052 39.1393 BFGS: 52 21:14:45 -710.776276 38.5313 BFGS: 53 21:14:46 -715.992019 37.6428 BFGS: 54 21:14:47 -720.856680 36.0676 BFGS: 55 21:14:48 -725.543874 35.3598 BFGS: 56 21:14:49 -730.014574 34.7365 BFGS: 57 21:14:50 -734.575343 34.3626 BFGS: 58 21:14:51 -739.127879 33.9782 BFGS: 59 21:14:52 -743.644997 33.6180 BFGS: 60 21:14:53 -748.229348 34.8162 BFGS: 61 21:14:54 -752.661936 37.5141 BFGS: 62 21:14:55 -757.153666 39.7661 BFGS: 63 21:14:56 -761.649783 41.5417 BFGS: 64 21:14:56 -766.154467 42.6583 BFGS: 65 21:14:57 -770.633493 45.7157 BFGS: 66 21:14:58 -774.999925 49.1734 BFGS: 67 21:14:59 -779.241650 52.5745 BFGS: 68 21:15:01 -783.398990 56.5382 BFGS: 69 21:15:04 -787.568470 60.6871 BFGS: 70 21:15:05 -791.734165 64.5056 BFGS: 71 21:15:06 -795.911359 67.8658 BFGS: 72 21:15:07 -800.114599 71.3060 BFGS: 73 21:15:08 -804.379674 74.1161 BFGS: 74 21:15:09 -808.702207 77.7212 BFGS: 75 21:15:10 -813.111359 78.6500 BFGS: 76 21:15:10 -817.473955 81.9383 BFGS: 77 21:15:12 -821.804238 88.3314 BFGS: 78 21:15:13 -825.804537 95.0442 BFGS: 79 21:15:14 -829.617671 100.5862 BFGS: 80 21:15:15 -833.179960 103.4427 BFGS: 81 21:15:15 -836.665574 105.8712 BFGS: 82 21:15:16 -840.086880 107.2012 BFGS: 83 21:15:17 -843.485596 107.6487 BFGS: 84 21:15:18 -846.859346 108.4836 BFGS: 85 21:15:20 -850.246617 108.5640 BFGS: 86 21:15:21 -853.625411 108.6147 BFGS: 87 21:15:22 -857.003789 108.3629 BFGS: 88 21:15:23 -860.375213 107.9786 BFGS: 89 21:15:24 -863.737058 107.3846 BFGS: 90 21:15:26 -867.107699 106.6427 BFGS: 91 21:15:27 -870.468062 105.7597 BFGS: 92 21:15:28 -873.837719 104.6909 BFGS: 93 21:15:29 -877.202887 103.5919 BFGS: 94 21:15:29 -880.587223 102.2591 BFGS: 95 21:15:31 -883.972018 101.0940 BFGS: 96 21:15:33 -887.375940 99.7716 BFGS: 97 21:15:35 -890.803145 98.4673 BFGS: 98 21:15:35 -894.229936 97.5022 BFGS: 99 21:15:36 -897.686949 96.0510 BFGS: 100 21:15:39 -901.129850 95.3903 BFGS: 101 21:15:40 -904.577947 94.3385 BFGS: 102 21:15:41 -908.016349 93.7617 BFGS: 103 21:15:43 -911.433472 93.1283 BFGS: 104 21:15:44 -914.833705 92.7017 BFGS: 105 21:15:44 -918.214755 92.3799 BFGS: 106 21:15:45 -921.556462 92.0636 BFGS: 107 21:15:47 -924.884518 91.8155 BFGS: 108 21:15:48 -928.156697 91.6018 BFGS: 109 21:15:49 -931.414995 91.2822 BFGS: 110 21:15:50 -934.625469 91.0464 BFGS: 111 21:15:52 -937.822373 90.6238 BFGS: 112 21:15:53 -940.990512 90.2743 BFGS: 113 21:15:54 -944.149749 89.7701 BFGS: 114 21:15:55 -947.302567 89.2623 BFGS: 115 21:15:57 -950.449453 88.6873 BFGS: 116 21:15:59 -953.602761 88.0042 BFGS: 117 21:16:02 -956.743600 87.2668 BFGS: 118 21:16:03 -959.896105 86.3313 BFGS: 119 21:16:04 -963.017182 85.4866 BFGS: 120 21:16:05 -966.179323 84.2807 BFGS: 121 21:16:06 -969.286842 87.0821 BFGS: 122 21:16:07 -972.475033 92.1625 BFGS: 123 21:16:09 -975.625631 97.5730 BFGS: 124 21:16:12 -978.884775 103.3602 BFGS: 125 21:16:13 -982.140979 108.5777 BFGS: 126 21:16:15 -985.485296 113.9697 BFGS: 127 21:16:16 -988.856685 117.3946 BFGS: 128 21:16:17 -992.263239 120.3718 BFGS: 129 21:16:18 -995.698907 122.0139 BFGS: 130 21:16:19 -999.160062 123.2697 BFGS: 131 21:16:20 -1002.680256 124.4704 BFGS: 132 21:16:21 -1006.252361 125.1189 BFGS: 133 21:16:21 -1009.878903 126.0019 BFGS: 134 21:16:22 -1013.528795 126.5307 BFGS: 135 21:16:23 -1017.184104 127.2161 BFGS: 136 21:16:24 -1020.831023 127.7043 BFGS: 137 21:16:26 -1024.450229 128.4216 BFGS: 138 21:16:27 -1028.032539 129.0119 BFGS: 139 21:16:28 -1031.559265 129.8830 BFGS: 140 21:16:30 -1035.046053 130.6004 BFGS: 141 21:16:32 -1038.478152 131.4744 BFGS: 142 21:16:33 -1041.890162 132.1955 BFGS: 143 21:16:34 -1045.263927 132.8244 BFGS: 144 21:16:35 -1048.634892 133.3364 BFGS: 145 21:16:36 -1051.984706 133.5749 BFGS: 146 21:16:37 -1055.334246 133.6932 BFGS: 147 21:16:39 -1058.665652 133.5307 BFGS: 148 21:16:41 -1061.996178 133.2207 BFGS: 149 21:16:43 -1065.312842 132.7202 BFGS: 150 21:16:44 -1068.622144 132.0414 BFGS: 151 21:16:44 -1071.931272 131.2836 BFGS: 152 21:16:46 -1075.230301 130.3973 BFGS: 153 21:16:47 -1078.540210 129.3677 BFGS: 154 21:16:47 -1081.846884 128.3487 BFGS: 155 21:16:49 -1085.173521 127.0729 BFGS: 156 21:16:51 -1088.502984 125.9675 BFGS: 157 21:16:52 -1091.860668 124.4449 BFGS: 158 21:16:53 -1095.226942 123.1976 BFGS: 159 21:16:54 -1098.621150 121.5394 BFGS: 160 21:16:54 -1102.044973 120.1134 BFGS: 161 21:16:55 -1105.498284 118.4296 BFGS: 162 21:16:58 -1108.987796 116.8585 BFGS: 163 21:16:59 -1112.521384 115.1780 BFGS: 164 21:17:00 -1116.109371 113.5300 BFGS: 165 21:17:01 -1119.757454 111.8992 BFGS: 166 21:17:02 -1123.488221 110.2206 BFGS: 167 21:17:03 -1127.310548 108.6662 BFGS: 168 21:17:04 -1131.216142 107.0718 BFGS: 169 21:17:05 -1135.201929 105.6648 BFGS: 170 21:17:07 -1139.235956 104.2794 BFGS: 171 21:17:08 -1143.303729 103.1035 BFGS: 172 21:17:09 -1147.371710 101.9672 BFGS: 173 21:17:11 -1151.427967 101.0432 BFGS: 174 21:17:12 -1155.443473 100.1293 BFGS: 175 21:17:13 -1159.424818 99.3357 BFGS: 176 21:17:14 -1163.377825 98.4289 BFGS: 177 21:17:16 -1167.321364 97.5049 BFGS: 178 21:17:18 -1171.287164 96.3718 BFGS: 179 21:17:19 -1175.289649 95.0938 BFGS: 180 21:17:20 -1179.333357 93.6434 BFGS: 181 21:17:22 -1183.346013 92.0644 BFGS: 182 21:17:23 -1187.258575 90.5411 BFGS: 183 21:17:24 -1191.006293 90.2573 BFGS: 184 21:17:25 -1194.611850 89.0409 BFGS: 185 21:17:26 -1198.158580 88.8011 BFGS: 186 21:17:28 -1201.684068 87.8232 BFGS: 187 21:17:28 -1205.429531 87.1412 BFGS: 188 21:17:29 -1209.208112 84.6038 BFGS: 189 21:17:30 -1212.923516 83.3585 BFGS: 190 21:17:31 -1216.666095 81.8801 BFGS: 191 21:17:32 -1220.422588 80.6012 BFGS: 192 21:17:34 -1224.217135 79.2202 BFGS: 193 21:17:35 -1228.025166 77.8614 BFGS: 194 21:17:36 -1231.842949 76.4740 BFGS: 195 21:17:37 -1235.655761 75.0842 BFGS: 196 21:17:38 -1239.457857 73.6998 BFGS: 197 21:17:39 -1243.236239 72.3482 BFGS: 198 21:17:41 -1246.985906 73.2011 BFGS: 199 21:17:42 -1250.692406 74.7544 BFGS: 200 21:17:43 -1254.352573 76.2508 BFGS: 201 21:17:43 -1257.941264 77.6074 BFGS: 202 21:17:45 -1261.451975 78.8791 BFGS: 203 21:17:46 -1264.859733 79.9641 BFGS: 204 21:17:48 -1268.161368 80.9376 BFGS: 205 21:17:49 -1271.341064 81.6999 BFGS: 206 21:17:50 -1274.408759 82.3540 BFGS: 207 21:17:51 -1277.363741 82.8040 BFGS: 208 21:17:52 -1280.228963 83.1868 BFGS: 209 21:17:52 -1283.011640 83.4089 BFGS: 210 21:17:54 -1285.739486 83.5994 BFGS: 211 21:17:56 -1288.419440 83.6796 BFGS: 212 21:17:58 -1291.070503 83.7444 BFGS: 213 21:18:00 -1293.699569 83.7428 BFGS: 214 21:18:00 -1296.316788 83.7250 BFGS: 215 21:18:01 -1298.924840 83.6700 BFGS: 216 21:18:02 -1301.526723 83.5929 BFGS: 217 21:18:02 -1304.123087 83.4973 BFGS: 218 21:18:04 -1306.714859 83.3699 BFGS: 219 21:18:05 -1309.301374 83.2443 BFGS: 220 21:18:06 -1311.882498 83.0586 BFGS: 221 21:18:08 -1314.457921 82.9336 BFGS: 222 21:18:10 -1317.025764 82.6494 BFGS: 223 21:18:12 -1319.588583 82.5927 BFGS: 224 21:18:14 -1322.137805 82.2112 BFGS: 225 21:18:15 -1324.682490 82.1203 BFGS: 226 21:18:17 -1327.214061 81.8101 BFGS: 227 21:18:18 -1329.741307 81.6052 BFGS: 228 21:18:20 -1332.252995 81.3689 BFGS: 229 21:18:20 -1334.759718 81.1016 BFGS: 230 21:18:21 -1337.248433 80.9132 BFGS: 231 21:18:24 -1339.735731 80.6342 BFGS: 232 21:18:25 -1342.207230 80.4627 BFGS: 233 21:18:26 -1344.677328 80.2182 BFGS: 234 21:18:27 -1347.137331 80.0557 BFGS: 235 21:18:29 -1349.596421 79.8566 BFGS: 236 21:18:30 -1352.048803 79.7107 BFGS: 237 21:18:30 -1354.500666 79.5562 BFGS: 238 21:18:31 -1356.949039 79.4383 BFGS: 239 21:18:32 -1359.402711 79.3186 BFGS: 240 21:18:34 -1361.853676 79.2257 BFGS: 241 21:18:35 -1364.307120 79.1378 BFGS: 242 21:18:36 -1366.758207 79.0719 BFGS: 243 21:18:37 -1369.216510 79.0156 BFGS: 244 21:18:38 -1371.675385 78.9564 BFGS: 245 21:18:38 -1374.141359 78.9133 BFGS: 246 21:18:39 -1376.608110 78.8611 BFGS: 247 21:18:40 -1379.081103 78.8252 BFGS: 248 21:18:41 -1381.555542 78.7743 BFGS: 249 21:18:41 -1384.032259 78.7434 BFGS: 250 21:18:41 -1386.510951 78.6928 BFGS: 251 21:18:42 -1388.994073 78.6534 BFGS: 252 21:18:42 -1391.477799 78.5931 BFGS: 253 21:18:43 -1393.965452 78.5487 BFGS: 254 21:18:44 -1396.452033 78.4749 BFGS: 255 21:18:44 -1398.943246 78.4202 BFGS: 256 21:18:45 -1401.434102 78.3250 BFGS: 257 21:18:46 -1403.931566 78.2500 BFGS: 258 21:18:47 -1406.428445 78.1256 BFGS: 259 21:18:48 -1408.934423 78.0261 BFGS: 260 21:18:48 -1411.439737 77.8562 BFGS: 261 21:18:49 -1413.959429 77.7264 BFGS: 262 21:18:51 -1416.475693 77.5047 BFGS: 263 21:18:53 -1419.011100 77.3197 BFGS: 264 21:18:55 -1421.551701 77.0294 BFGS: 265 21:18:56 -1424.118181 76.7763 BFGS: 266 21:18:57 -1426.698656 76.4178 BFGS: 267 21:18:59 -1429.304140 76.0732 BFGS: 268 21:19:00 -1431.929628 75.6571 BFGS: 269 21:19:01 -1434.572599 75.2246 BFGS: 270 21:19:02 -1437.228728 74.7628 BFGS: 271 21:19:04 -1439.889421 74.2797 BFGS: 272 21:19:05 -1442.557885 73.7855 BFGS: 273 21:19:07 -1445.230090 73.2636 BFGS: 274 21:19:09 -1447.909367 72.7374 BFGS: 275 21:19:09 -1450.591750 72.1716 BFGS: 276 21:19:11 -1453.286292 71.6067 BFGS: 277 21:19:14 -1455.984121 71.8922 BFGS: 278 21:19:15 -1458.701004 72.2556 BFGS: 279 21:19:15 -1461.421391 72.8371 BFGS: 280 21:19:16 -1464.170356 72.9873 BFGS: 281 21:19:18 -1466.919363 74.1641 BFGS: 282 21:19:19 -1469.708795 75.2690 BFGS: 283 21:19:19 -1472.491896 76.6318 BFGS: 284 21:19:20 -1475.314677 77.6273 BFGS: 285 21:19:21 -1478.115519 78.7588 BFGS: 286 21:19:22 -1480.929226 79.4774 BFGS: 287 21:19:24 -1483.700016 80.0406 BFGS: 288 21:19:27 -1486.278059 80.2200 BFGS: 289 21:19:29 -1488.583085 79.8624 BFGS: 290 21:19:30 -1490.623008 79.3048 BFGS: 291 21:19:31 -1492.432221 78.0831 BFGS: 292 21:19:32 -1494.074005 77.1874 BFGS: 293 21:19:33 -1495.593656 75.7467 BFGS: 294 21:19:34 -1497.028821 74.9903 BFGS: 295 21:19:35 -1498.397437 73.6262 BFGS: 296 21:19:36 -1499.718139 73.0280 BFGS: 297 21:19:37 -1500.997643 71.8152 BFGS: 298 21:19:38 -1502.245572 71.2862 BFGS: 299 21:19:41 -1503.467834 70.3263 BFGS: 300 21:19:42 -1504.666328 69.6407 BFGS: 301 21:19:43 -1505.848668 69.0088 BFGS: 302 21:19:44 -1507.018373 68.2666 BFGS: 303 21:19:45 -1508.178383 67.7393 BFGS: 304 21:19:46 -1509.332887 67.0669 BFGS: 305 21:19:47 -1510.483697 66.5699 BFGS: 306 21:19:48 -1511.633117 65.9720 BFGS: 307 21:19:48 -1512.782833 65.4914 BFGS: 308 21:19:49 -1513.935566 64.9459 BFGS: 309 21:19:49 -1515.090924 64.4690 BFGS: 310 21:19:50 -1516.249789 63.9632 BFGS: 311 21:19:51 -1517.405400 63.4182 BFGS: 312 21:19:51 -1518.565353 63.3795 BFGS: 313 21:19:52 -1519.735703 63.4726 BFGS: 314 21:19:53 -1520.930334 63.6578 BFGS: 315 21:19:54 -1522.155281 63.7258 BFGS: 316 21:19:55 -1523.442480 64.1426 BFGS: 317 21:19:56 -1524.730154 64.8051 BFGS: 318 21:19:57 -1526.116358 64.8822 BFGS: 319 21:19:58 -1527.597043 65.1440 BFGS: 320 21:19:59 -1529.208422 65.3613 BFGS: 321 21:20:01 -1530.986800 65.6298 BFGS: 322 21:20:03 -1532.996622 65.9138 BFGS: 323 21:20:03 -1535.310046 66.2054 BFGS: 324 21:20:05 -1538.051522 66.5140 BFGS: 325 21:20:06 -1541.349743 66.7400 BFGS: 326 21:20:07 -1545.423695 66.9164 BFGS: 327 21:20:07 -1550.440579 66.7964 BFGS: 328 21:20:07 -1556.721274 66.4696 BFGS: 329 21:20:08 -1563.668355 65.4655 BFGS: 330 21:20:10 -1569.789343 64.1124 BFGS: 331 21:20:12 -1573.727595 59.9375 BFGS: 332 21:20:13 -1575.759951 56.0916 BFGS: 333 21:20:14 -1577.348747 53.1832 BFGS: 334 21:20:15 -1578.792858 50.9286 BFGS: 335 21:20:17 -1580.161042 49.0408 BFGS: 336 21:20:18 -1581.497229 47.5276 BFGS: 337 21:20:19 -1582.807004 47.2649 BFGS: 338 21:20:20 -1584.106335 47.0765 BFGS: 339 21:20:23 -1585.394559 46.8486 BFGS: 340 21:20:24 -1586.682134 46.6597 BFGS: 341 21:20:25 -1587.965290 46.4501 BFGS: 342 21:20:27 -1589.251603 46.2578 BFGS: 343 21:20:29 -1590.537609 46.0572 BFGS: 344 21:20:30 -1591.828916 45.8622 BFGS: 345 21:20:31 -1593.122720 45.6658 BFGS: 346 21:20:32 -1594.423005 45.4673 BFGS: 347 21:20:32 -1595.726098 45.2720 BFGS: 348 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21:49:43 -2941.973565 2.8112 BFGS: 1999 21:49:44 -2941.986179 2.7680 BFGS: 2000 21:49:46 -2941.998474 2.7251 BFGS: 2001 21:49:47 -2942.010452 2.6822 BFGS: 2002 21:49:49 -2942.022115 2.6396 BFGS: 2003 21:49:50 -2942.033464 2.5972 BFGS: 2004 21:49:51 -2942.044500 2.5549 BFGS: 2005 21:49:53 -2942.055225 2.5129 BFGS: 2006 21:49:54 -2942.065639 2.4710 BFGS: 2007 21:49:55 -2942.075746 2.4293 BFGS: 2008 21:49:55 -2942.085545 2.3878 BFGS: 2009 21:49:56 -2942.095038 2.3466 BFGS: 2010 21:49:57 -2942.104230 2.3055 BFGS: 2011 21:49:58 -2942.113163 2.2654 BFGS: 2012 21:49:59 -2942.121763 2.2250 BFGS: 2013 21:50:00 -2942.130064 2.1848 BFGS: 2014 21:50:02 -2942.138061 2.1444 BFGS: 2015 21:50:03 -2942.145762 2.1045 BFGS: 2016 21:50:04 -2942.153166 2.0645 BFGS: 2017 21:50:05 -2942.160278 2.0251 BFGS: 2018 21:50:06 -2942.167096 1.9857 BFGS: 2019 21:50:08 -2942.173624 1.9467 BFGS: 2020 21:50:09 -2942.179864 1.9078 BFGS: 2021 21:50:10 -2942.185818 1.8693 BFGS: 2022 21:50:12 -2942.191487 1.8310 BFGS: 2023 21:50:14 -2942.196874 1.7929 BFGS: 2024 21:50:16 -2942.201982 1.7552 BFGS: 2025 21:50:17 -2942.206813 1.7177 BFGS: 2026 21:50:17 -2942.211369 1.6804 BFGS: 2027 21:50:19 -2942.215661 1.6435 BFGS: 2028 21:50:21 -2942.219710 1.6404 BFGS: 2029 21:50:22 -2942.223461 1.6512 BFGS: 2030 21:50:24 -2942.226965 1.6640 BFGS: 2031 21:50:26 -2942.230200 1.6750 BFGS: 2032 21:50:26 -2942.233190 1.6879 BFGS: 2033 21:50:29 -2942.235926 1.7000 BFGS: 2034 21:50:30 -2942.238423 1.7134 BFGS: 2035 21:50:31 -2942.240690 1.7264 BFGS: 2036 21:50:34 -2942.242725 1.7353 BFGS: 2037 21:50:35 -2942.244556 1.7530 BFGS: 2038 21:50:36 -2942.246170 1.7693 BFGS: 2039 21:50:37 -2942.247598 1.8036 BFGS: 2040 21:50:38 -2942.248856 1.8369 BFGS: 2041 21:50:39 -2942.250040 1.8662 BFGS: 2042 21:50:40 -2942.251013 1.8999 BFGS: 2043 21:50:41 -2942.251910 1.9275 BFGS: 2044 21:50:41 -2942.252769 1.9525 BFGS: 2045 21:50:43 -2942.253689 1.9718 BFGS: 2046 21:50:44 -2942.254738 1.9868 BFGS: 2047 21:50:45 -2942.256036 1.9942 BFGS: 2048 21:50:45 -2942.257652 1.9961 BFGS: 2049 21:50:47 -2942.259714 1.9886 BFGS: 2050 21:50:49 -2942.262279 1.9744 BFGS: 2051 21:50:50 -2942.265493 1.9492 BFGS: 2052 21:50:51 -2942.269408 1.9158 BFGS: 2053 21:50:51 -2942.274223 1.8688 BFGS: 2054 21:50:52 -2942.280011 1.8107 BFGS: 2055 21:50:54 -2942.286941 1.7356 BFGS: 2056 21:50:55 -2942.295546 1.6377 BFGS: 2057 21:50:55 -2942.306375 1.5048 BFGS: 2058 21:50:56 -2942.321729 1.2732 BFGS: 2059 21:50:57 -2942.334287 1.1401 BFGS: 2060 21:50:59 -2942.339502 1.1373 BFGS: 2061 21:51:00 -2942.343744 1.0986 BFGS: 2062 21:51:00 -2942.347487 1.0471 BFGS: 2063 21:51:01 -2942.350931 0.9882 BFGS: 2064 21:51:02 -2942.354020 0.9747 BFGS: 2065 21:51:03 -2942.356798 0.9886 BFGS: 2066 21:51:04 -2942.359209 1.0042 BFGS: 2067 21:51:06 -2942.361254 1.0244 BFGS: 2068 21:51:07 -2942.362878 1.0471 BFGS: 2069 21:51:08 -2942.364044 1.0766 BFGS: 2070 21:51:10 -2942.364694 1.1132 BFGS: 2071 21:51:11 -2942.364803 1.1409 BFGS: 2072 21:51:12 -2942.364830 1.1372 BFGS: 2073 21:51:13 -2942.364865 1.1427 BFGS: 2074 21:51:14 -2942.364880 1.1501 BFGS: 2075 21:51:16 -2942.364900 1.1625 BFGS: 2076 21:51:17 -2942.364928 1.1743 BFGS: 2077 21:51:19 -2942.364985 1.1903 BFGS: 2078 21:51:20 -2942.365106 1.2053 BFGS: 2079 21:51:21 -2942.365461 1.2242 BFGS: 2080 21:51:23 -2942.364461 1.3053 BFGS: 2081 21:51:24 -2942.366633 1.2336 BFGS: 2082 21:51:25 -2942.367492 1.2031 BFGS: 2083 21:51:26 -2942.373768 0.9790 BFGS: 2084 21:51:27 -2942.381332 0.6839 BFGS: 2085 21:51:27 -2942.391513 0.3774 BFGS: 2086 21:51:28 -2942.400707 0.4205 BFGS: 2087 21:51:28 -2942.403928 0.4065 BFGS: 2088 21:51:29 -2942.405544 0.3613 BFGS: 2089 21:51:31 -2942.406149 0.3104 BFGS: 2090 21:51:33 -2942.406371 0.2798 BFGS: 2091 21:51:35 -2942.406428 0.2748 BFGS: 2092 21:51:36 -2942.406434 0.2764 BFGS: 2093 21:51:37 -2942.406438 0.2791 BFGS: 2094 21:51:39 -2942.406446 0.2830 BFGS: 2095 21:51:41 -2942.406463 0.2880 BFGS: 2096 21:51:43 -2942.406497 0.2927 BFGS: 2097 21:51:44 -2942.406571 0.2955 BFGS: 2098 21:51:45 -2942.406736 0.3147 BFGS: 2099 21:51:46 -2942.407100 0.3257 BFGS: 2100 21:51:46 -2942.407819 0.3045 BFGS: 2101 21:51:48 -2942.408912 0.2208 BFGS: 2102 21:51:49 -2942.409908 0.1146 BFGS: 2103 21:51:50 -2942.410322 0.0590 BFGS: 2104 21:51:52 -2942.410393 0.0208 BFGS: 2105 21:51:53 -2942.410400 0.0085 BFGS: 2106 21:51:54 -2942.410402 0.0037 BFGS: 2107 21:51:56 -2942.410402 0.0020 BFGS: 2108 21:51:58 -2942.410402 0.0011 BFGS: 2109 21:52:00 -2942.410402 0.0005 BFGS: 2110 21:52:02 -2942.410402 0.0002 BFGS: 2111 21:52:04 -2942.410402 0.0001 BFGS: 2112 21:52:04 -2942.410402 0.0000 BFGS: 2113 21:52:05 -2942.410402 0.0000 BFGS: 2114 21:52:07 -2942.410402 0.0000 BFGS: 2115 21:52:08 -2942.410402 0.0000 BFGS: 2116 21:52:09 -2942.410402 0.0000 BFGS: 2117 21:52:09 -2942.410402 0.0000 BFGS: 2118 21:52:10 -2942.410402 0.0000 BFGS: 2119 21:52:11 -2942.410402 0.0000 BFGS: 2120 21:52:13 -2942.410402 0.0000 BFGS: 2121 21:52:14 -2942.410402 0.0000 Minimization converged after 2121 steps. Maximum force component: 1.819727478489901e-08 eV/Angstrom Maximum stress component: 6.613009242966738e-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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.74666099 0.81989021 0.24122696] [0.25333901 0.31989021 0.25877304] [0.25333901 0.18010979 0.75877304] [0.74666099 0.68010979 0.74122696] [0.84394982 0.94246727 0.94869884] [0.15605018 0.44246727 0.55130116] [0.15605018 0.05753273 0.05130116] [0.84394982 0.55753273 0.44869884] [0.47664608 0.32086302 0.02353055] [0.52335392 0.82086302 0.47646945] [0.52335392 0.67913698 0.97646945] [0.47664608 0.17913698 0.52353055] [0.79859512 0.65440653 0.01426428] [0.20140488 0.15440653 0.48573572] [0.20140488 0.34559347 0.98573572] [0.79859512 0.84559347 0.51426428] [0.10202605 0.48309809 0.9785781 ] [0.89797395 0.98309809 0.5214219 ] [0.89797395 0.51690191 0.0214219 ] [0.10202605 0.01690191 0.4785781 ] [0.48489931 0.94717082 0.96906983] [0.51510069 0.44717082 0.53093017] [0.51510069 0.05282918 0.03093017] [0.48489931 0.55282918 0.46906983] [0.7204219 0.77325258 0.08214644] [0.2795781 0.27325258 0.41785356] [0.2795781 0.22674742 0.91785356] [0.7204219 0.72674742 0.58214644] [0.74930365 0.50321482 0.9891941 ] [0.25069635 0.00321482 0.5108059 ] [0.25069635 0.49678518 0.0108059 ] [0.74930365 0.99678518 0.4891941 ] [0.00987508 0.61099791 0.86364726] [0.99012492 0.11099791 0.63635274] [0.99012492 0.38900209 0.13635274] [0.00987508 0.88900209 0.36364726] [0.05911279 0.71030362 0.04816015] [0.94088721 0.21030362 0.45183985] [0.94088721 0.28969638 0.95183985] [0.05911279 0.78969638 0.54816015] [0.67500953 0.14972854 0.1450399 ] [0.32499047 0.64972854 0.3549601 ] [0.32499047 0.85027146 0.8549601 ] [0.67500953 0.35027146 0.6450399 ] [0.39597792 0.4546157 0.84887125] [0.60402208 0.9546157 0.65112875] [0.60402208 0.5453843 0.15112875] [0.39597792 0.0453843 0.34887125] [0.3973899 0.88498262 0.16017272] [0.6026101 0.38498262 0.33982728] [0.6026101 0.11501738 0.83982728] [0.3973899 0.61501738 0.66017272] [0.11753926 0.63052839 0.22529419] [0.88246074 0.13052839 0.27470581] [0.88246074 0.36947161 0.77470581] [0.11753926 0.86947161 0.72529419]] cellpar = Cell([[3.165354967763438, 1.0016014543814445e-17, -0.5541260920940013], [-6.011193946939076e-17, 3.9076838225474986, -1.2294510038473318e-16], [3.7744961726617445, -1.1130264634733624e-16, 5.5615559224396875]]) forces = [[ 2.04567795e-09 1.65370884e-09 7.32506412e-11] [-2.04567795e-09 1.65370884e-09 -7.32506412e-11] [-2.04567795e-09 -1.65370884e-09 -7.32506412e-11] [ 2.04567795e-09 -1.65370884e-09 7.32506412e-11] [ 8.09859788e-09 -7.11327454e-09 -2.72888235e-09] [-8.09859788e-09 -7.11327454e-09 2.72888235e-09] [-8.09859788e-09 7.11327454e-09 2.72888235e-09] [ 8.09859788e-09 7.11327454e-09 -2.72888235e-09] [ 1.40607973e-08 3.29646742e-10 1.39023679e-10] [-1.40607973e-08 3.29646742e-10 -1.39023679e-10] [-1.40607973e-08 -3.29646742e-10 -1.39023679e-10] [ 1.40607973e-08 -3.29646742e-10 1.39023679e-10] [-1.73359011e-09 -2.00918713e-09 1.19498480e-09] [ 1.73359011e-09 -2.00918713e-09 -1.19498480e-09] [ 1.73359011e-09 2.00918713e-09 -1.19498480e-09] [-1.73359011e-09 2.00918713e-09 1.19498480e-09] [-6.02926032e-09 -2.55960230e-10 2.03451152e-09] [ 6.02926032e-09 -2.55960230e-10 -2.03451152e-09] [ 6.02926032e-09 2.55960230e-10 -2.03451152e-09] [-6.02926032e-09 2.55960230e-10 2.03451152e-09] [ 4.41077428e-09 -4.49872588e-09 -4.67145954e-09] [-4.41077428e-09 -4.49872588e-09 4.67145954e-09] [-4.41077428e-09 4.49872588e-09 4.67145954e-09] [ 4.41077428e-09 4.49872588e-09 -4.67145954e-09] [-1.50504905e-09 6.66189160e-09 3.11032415e-10] [ 1.50504905e-09 6.66189160e-09 -3.11032415e-10] [ 1.50504905e-09 -6.66189160e-09 -3.11032415e-10] [-1.50504905e-09 -6.66189160e-09 3.11032415e-10] [ 5.72430621e-09 -6.89210666e-09 5.27156442e-09] [-5.72430621e-09 -6.89210666e-09 -5.27156442e-09] [-5.72430621e-09 6.89210666e-09 -5.27156442e-09] [ 5.72430621e-09 6.89210666e-09 5.27156442e-09] [-1.40600345e-10 -3.20560262e-09 7.00323374e-10] [ 1.40600345e-10 -3.20560262e-09 -7.00323374e-10] [ 1.40600345e-10 3.20560262e-09 -7.00323374e-10] [-1.40600345e-10 3.20560262e-09 7.00323374e-10] [ 9.37464541e-09 -1.81972748e-08 -1.88186903e-09] [-9.37464541e-09 -1.81972748e-08 1.88186903e-09] [-9.37464541e-09 1.81972748e-08 1.88186903e-09] [ 9.37464541e-09 1.81972748e-08 -1.88186903e-09] [ 5.14940303e-10 -4.31530421e-09 -8.44729169e-12] [-5.14940303e-10 -4.31530421e-09 8.44729169e-12] [-5.14940303e-10 4.31530421e-09 8.44729169e-12] [ 5.14940303e-10 4.31530421e-09 -8.44729169e-12] [-9.23660777e-10 5.21623374e-09 1.16425295e-08] [ 9.23660777e-10 5.21623374e-09 -1.16425295e-08] [ 9.23660777e-10 -5.21623374e-09 -1.16425295e-08] [-9.23660777e-10 -5.21623374e-09 1.16425295e-08] [ 4.76400122e-09 8.19629675e-09 4.09795688e-09] [-4.76400122e-09 8.19629675e-09 -4.09795688e-09] [-4.76400122e-09 -8.19629675e-09 -4.09795688e-09] [ 4.76400122e-09 -8.19629675e-09 4.09795688e-09] [ 1.99751350e-09 -1.24410883e-09 -4.95922709e-10] [-1.99751350e-09 -1.24410883e-09 4.95922709e-10] [-1.99751350e-09 1.24410883e-09 4.95922709e-10] [ 1.99751350e-09 1.24410883e-09 -4.95922709e-10]] stress = [ 3.14965637e-11 -1.17404469e-10 4.28901722e-10 1.22522359e-26 6.61300924e-10 6.35207002e-27] energy per atom = -52.54304289260143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0