element(s): ['C', 'H', 'N'] AFLOW prototype label: ABC_mP48_14_4e_4e_4e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.8926', '0.3645178', '0.91108216', '142.423', '0.26525323', '0.5175997', '0.22891212', '0.23530586', '0.40814472', '0.10014496', '0.12753247', '0.2002344', '0.99223515', '0.3133979', '0.50757418', '0.079459484', '0.11718331', '0.26367745', '0.18511871', '0.20781967', '0.51410189', '0.33494763', '0.41981676', '0.80937148', '0.31387695', '0.38273073', '0.79711507', '0.41756532', '0.1953698', '0.41790713', '0.25426109', '0.36510478', '0.72007475', '0.3282029', '0.037612068', '0.025570002', '0.90394178', '0.38101302', '0.58976723', '0.063978172'] 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', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.73474677 0.5175997 0.03634111] [0.76469414 0.40814472 0.1351609 ] [0.87246753 0.2002344 0.13529732] [0.6866021 0.50757418 0.23393842] [0.88281669 0.26367745 0.9320646 ] [0.79218033 0.51410189 0.87287204] [0.58018324 0.80937148 0.10593981] [0.61726927 0.79711507 0.96516541] [0.8046302 0.41790713 0.94110871] [0.63489522 0.72007475 0.03690188] [0.96238793 0.02557 0.13367029] [0.61898698 0.58976723 0.31703485]] spacegroup = 14 cell = [[8.6307, 0, 0], [0, 5.0641, 0], [2.4153001791776, 0, 12.424716026311]] ========================================= Step Time Energy fmax BFGS: 0 11:15:50 205.827427 882.3001 BFGS: 1 11:15:50 -149.440140 250.3864 BFGS: 2 11:15:50 -192.392362 246.9082 BFGS: 3 11:15:50 -225.843876 239.1310 BFGS: 4 11:15:50 -229.937100 328.2891 BFGS: 5 11:15:51 -248.797688 261.5061 BFGS: 6 11:15:51 -271.945666 211.5168 BFGS: 7 11:15:51 -295.878709 157.1800 BFGS: 8 11:15:51 -312.496918 110.6903 BFGS: 9 11:15:51 -324.469821 79.2468 BFGS: 10 11:15:52 -334.443317 67.4476 BFGS: 11 11:15:52 -345.085226 52.3739 BFGS: 12 11:15:52 -350.119709 36.1752 BFGS: 13 11:15:53 -354.834706 23.0607 BFGS: 14 11:15:53 -357.348024 14.5252 BFGS: 15 11:15:53 -359.795458 10.0495 BFGS: 16 11:15:53 -362.241173 6.9276 BFGS: 17 11:15:53 -364.877758 8.4589 BFGS: 18 11:15:53 -369.829542 8.3910 BFGS: 19 11:15:54 -376.235557 10.1594 BFGS: 20 11:15:54 -384.296078 13.5714 BFGS: 21 11:15:54 -393.215836 15.5537 BFGS: 22 11:15:54 -400.139009 22.5836 BFGS: 23 11:15:54 -405.861268 31.1987 BFGS: 24 11:15:54 -410.513551 30.0206 BFGS: 25 11:15:54 -414.918646 26.6924 BFGS: 26 11:15:55 -419.212686 21.6807 BFGS: 27 11:15:55 -423.643240 16.5116 BFGS: 28 11:15:55 -427.409011 15.0456 BFGS: 29 11:15:55 -432.956541 13.7174 BFGS: 30 11:15:55 -438.454795 15.7644 BFGS: 31 11:15:56 -443.840633 21.0071 BFGS: 32 11:15:56 -449.566932 21.7078 BFGS: 33 11:15:56 -455.721136 22.7169 BFGS: 34 11:15:56 -460.724029 20.0480 BFGS: 35 11:15:56 -464.710012 20.3706 BFGS: 36 11:15:56 -468.024979 21.8620 BFGS: 37 11:15:56 -471.735349 22.9169 BFGS: 38 11:15:56 -475.441950 23.6412 BFGS: 39 11:15:57 -479.261628 24.3432 BFGS: 40 11:15:57 -483.646491 25.0848 BFGS: 41 11:15:57 -488.150083 27.3051 BFGS: 42 11:15:57 -493.582375 29.3290 BFGS: 43 11:15:57 -499.370675 31.5365 BFGS: 44 11:15:58 -504.808343 33.9700 BFGS: 45 11:15:58 -510.265521 38.0831 BFGS: 46 11:15:58 -515.713915 43.2625 BFGS: 47 11:15:58 -521.237342 48.1414 BFGS: 48 11:15:58 -526.535375 52.0514 BFGS: 49 11:15:58 -532.519568 54.9748 BFGS: 50 11:15:58 -538.345818 57.3701 BFGS: 51 11:15:59 -543.596802 58.0506 BFGS: 52 11:15:59 -548.271386 60.9668 BFGS: 53 11:15:59 -552.629562 61.8718 BFGS: 54 11:15:59 -556.858053 61.3442 BFGS: 55 11:15:59 -560.894549 58.5181 BFGS: 56 11:15:59 -564.960882 55.8484 BFGS: 57 11:15:59 -568.942640 53.4041 BFGS: 58 11:15:59 -572.955481 51.0228 BFGS: 59 11:15:59 -576.851370 49.2048 BFGS: 60 11:15:59 -580.732387 46.5135 BFGS: 61 11:16:00 -584.520506 44.3674 BFGS: 62 11:16:00 -588.232319 41.5544 BFGS: 63 11:16:00 -591.853650 39.0693 BFGS: 64 11:16:00 -595.335724 36.3241 BFGS: 65 11:16:00 -598.707855 33.6217 BFGS: 66 11:16:00 -601.915989 31.4481 BFGS: 67 11:16:00 -605.000451 28.8888 BFGS: 68 11:16:00 -607.981518 27.2749 BFGS: 69 11:16:00 -610.852247 25.3122 BFGS: 70 11:16:00 -613.672703 23.7629 BFGS: 71 11:16:01 -616.438555 22.1276 BFGS: 72 11:16:01 -619.177314 20.9318 BFGS: 73 11:16:01 -621.901329 19.3967 BFGS: 74 11:16:01 -624.592445 18.1981 BFGS: 75 11:16:01 -627.265745 16.7951 BFGS: 76 11:16:01 -629.904895 15.6180 BFGS: 77 11:16:01 -632.525039 14.2695 BFGS: 78 11:16:01 -635.121746 13.1108 BFGS: 79 11:16:02 -637.710032 11.8199 BFGS: 80 11:16:02 -640.290858 10.6779 BFGS: 81 11:16:02 -642.873381 10.7218 BFGS: 82 11:16:02 -645.451355 10.9768 BFGS: 83 11:16:02 -648.023455 11.8573 BFGS: 84 11:16:02 -650.592184 13.1424 BFGS: 85 11:16:02 -653.158158 14.4674 BFGS: 86 11:16:02 -655.704150 15.8025 BFGS: 87 11:16:02 -658.220066 17.1273 BFGS: 88 11:16:02 -660.701253 18.4867 BFGS: 89 11:16:02 -663.147364 19.7197 BFGS: 90 11:16:03 -665.542947 21.1243 BFGS: 91 11:16:03 -667.901839 22.2792 BFGS: 92 11:16:03 -670.204075 23.6142 BFGS: 93 11:16:03 -672.483236 24.7180 BFGS: 94 11:16:03 -674.741500 26.1141 BFGS: 95 11:16:03 -677.033242 27.6780 BFGS: 96 11:16:03 -679.427069 29.3426 BFGS: 97 11:16:03 -682.139482 30.7016 BFGS: 98 11:16:03 -684.847495 32.3724 BFGS: 99 11:16:03 -687.651121 33.4474 BFGS: 100 11:16:04 -690.445154 33.8288 BFGS: 101 11:16:04 -693.922337 33.9518 BFGS: 102 11:16:04 -698.435577 33.7609 BFGS: 103 11:16:04 -704.329217 33.5690 BFGS: 104 11:16:04 -711.229468 31.3806 BFGS: 105 11:16:04 -717.747373 26.9277 BFGS: 106 11:16:04 -722.346057 26.0555 BFGS: 107 11:16:04 -725.995509 25.4832 BFGS: 108 11:16:04 -729.370462 24.8700 BFGS: 109 11:16:04 -732.680892 24.0647 BFGS: 110 11:16:05 -735.865143 23.5514 BFGS: 111 11:16:05 -739.117810 23.1847 BFGS: 112 11:16:05 -742.383605 23.6370 BFGS: 113 11:16:05 -745.651574 24.0964 BFGS: 114 11:16:05 -748.938151 24.3851 BFGS: 115 11:16:05 -752.268808 24.7037 BFGS: 116 11:16:05 -755.651759 24.7783 BFGS: 117 11:16:05 -759.115805 24.9944 BFGS: 118 11:16:05 -762.673820 24.3702 BFGS: 119 11:16:06 -766.230494 23.6928 BFGS: 120 11:16:06 -769.803215 22.8532 BFGS: 121 11:16:06 -773.393395 21.9065 BFGS: 122 11:16:06 -776.999442 20.9253 BFGS: 123 11:16:06 -780.612586 20.9870 BFGS: 124 11:16:06 -784.230229 21.0267 BFGS: 125 11:16:06 -787.845981 21.2598 BFGS: 126 11:16:06 -791.461742 21.8932 BFGS: 127 11:16:06 -795.076030 22.4784 BFGS: 128 11:16:06 -798.690350 22.9899 BFGS: 129 11:16:06 -802.303916 23.3662 BFGS: 130 11:16:07 -805.910153 23.5015 BFGS: 131 11:16:07 -809.503001 23.6327 BFGS: 132 11:16:07 -813.027587 25.0535 BFGS: 133 11:16:07 -816.406479 26.6127 BFGS: 134 11:16:07 -819.650675 27.1193 BFGS: 135 11:16:07 -822.673390 28.9359 BFGS: 136 11:16:07 -825.523321 29.5161 BFGS: 137 11:16:07 -828.256400 30.2727 BFGS: 138 11:16:07 -830.905930 31.9700 BFGS: 139 11:16:07 -833.500146 33.5137 BFGS: 140 11:16:07 -836.091668 34.3912 BFGS: 141 11:16:08 -838.677474 34.8548 BFGS: 142 11:16:08 -841.282615 34.8533 BFGS: 143 11:16:08 -843.894575 34.5632 BFGS: 144 11:16:08 -846.517461 33.8511 BFGS: 145 11:16:08 -849.138401 32.8943 BFGS: 146 11:16:08 -851.752497 32.0032 BFGS: 147 11:16:08 -854.350907 31.6941 BFGS: 148 11:16:08 -856.920840 31.6544 BFGS: 149 11:16:08 -859.460067 31.2509 BFGS: 150 11:16:08 -861.949928 31.9882 BFGS: 151 11:16:09 -864.393567 32.7989 BFGS: 152 11:16:09 -866.770643 33.6054 BFGS: 153 11:16:09 -869.089017 34.5163 BFGS: 154 11:16:09 -871.338609 35.5087 BFGS: 155 11:16:09 -873.527183 36.6479 BFGS: 156 11:16:09 -875.661670 37.9353 BFGS: 157 11:16:09 -877.763708 39.2571 BFGS: 158 11:16:10 -879.859401 40.6572 BFGS: 159 11:16:10 -881.984009 41.9596 BFGS: 160 11:16:10 -884.162965 43.4024 BFGS: 161 11:16:10 -886.469790 44.6988 BFGS: 162 11:16:10 -888.825227 45.7102 BFGS: 163 11:16:10 -891.328628 46.6325 BFGS: 164 11:16:10 -894.070191 47.0888 BFGS: 165 11:16:10 -896.637464 47.4352 BFGS: 166 11:16:11 -899.216529 48.2122 BFGS: 167 11:16:11 -901.814846 48.6433 BFGS: 168 11:16:11 -904.438536 49.1435 BFGS: 169 11:16:11 -907.079507 50.3922 BFGS: 170 11:16:11 -909.734174 51.8514 BFGS: 171 11:16:11 -912.393076 53.2265 BFGS: 172 11:16:11 -915.051864 54.5591 BFGS: 173 11:16:11 -917.704421 55.7899 BFGS: 174 11:16:12 -920.343844 56.9345 BFGS: 175 11:16:12 -922.959910 57.9493 BFGS: 176 11:16:12 -925.551313 58.8677 BFGS: 177 11:16:12 -928.109881 59.6721 BFGS: 178 11:16:12 -930.630854 60.3563 BFGS: 179 11:16:12 -933.112570 60.9510 BFGS: 180 11:16:12 -935.560365 61.4246 BFGS: 181 11:16:13 -937.971109 61.8694 BFGS: 182 11:16:13 -940.355818 62.1621 BFGS: 183 11:16:13 -942.717906 62.4893 BFGS: 184 11:16:13 -945.064467 62.6520 BFGS: 185 11:16:13 -947.402744 62.8434 BFGS: 186 11:16:13 -949.734299 62.9034 BFGS: 187 11:16:13 -952.067752 62.9413 BFGS: 188 11:16:14 -954.400941 62.8754 BFGS: 189 11:16:14 -956.737881 62.7550 BFGS: 190 11:16:14 -959.077670 62.5377 BFGS: 191 11:16:14 -961.423525 62.2437 BFGS: 192 11:16:14 -963.775961 61.8435 BFGS: 193 11:16:14 -966.140509 61.3485 BFGS: 194 11:16:14 -968.516424 60.7393 BFGS: 195 11:16:15 -970.909501 60.0114 BFGS: 196 11:16:15 -973.317401 59.1463 BFGS: 197 11:16:15 -975.747774 58.4033 BFGS: 198 11:16:15 -978.198524 59.6856 BFGS: 199 11:16:15 -980.656223 61.0233 BFGS: 200 11:16:15 -983.115447 62.5140 BFGS: 201 11:16:15 -985.574461 63.9655 BFGS: 202 11:16:15 -988.035150 65.5947 BFGS: 203 11:16:15 -990.497454 66.9455 BFGS: 204 11:16:15 -992.969901 68.6221 BFGS: 205 11:16:16 -995.436997 69.5322 BFGS: 206 11:16:16 -997.860697 71.2184 BFGS: 207 11:16:16 -1000.228456 71.4807 BFGS: 208 11:16:16 -1002.569753 72.9173 BFGS: 209 11:16:16 -1004.859778 73.0928 BFGS: 210 11:16:16 -1007.150172 73.8697 BFGS: 211 11:16:16 -1009.405796 74.1595 BFGS: 212 11:16:16 -1011.681725 74.5012 BFGS: 213 11:16:16 -1013.925282 74.7610 BFGS: 214 11:16:16 -1016.199459 74.8795 BFGS: 215 11:16:17 -1018.440416 75.0192 BFGS: 216 11:16:17 -1020.710948 75.0106 BFGS: 217 11:16:17 -1022.957978 74.9828 BFGS: 218 11:16:17 -1025.221139 74.8615 BFGS: 219 11:16:17 -1027.473956 74.6738 BFGS: 220 11:16:17 -1029.730071 74.4297 BFGS: 221 11:16:17 -1031.977910 74.0940 BFGS: 222 11:16:17 -1034.220365 73.7146 BFGS: 223 11:16:17 -1036.459853 73.2359 BFGS: 224 11:16:17 -1038.688345 72.7189 BFGS: 225 11:16:17 -1040.911274 72.1181 BFGS: 226 11:16:18 -1043.117654 71.4852 BFGS: 227 11:16:18 -1045.317332 70.7671 BFGS: 228 11:16:18 -1047.498261 70.0155 BFGS: 229 11:16:18 -1049.669747 69.2034 BFGS: 230 11:16:18 -1051.818874 68.3572 BFGS: 231 11:16:18 -1053.956441 67.4577 BFGS: 232 11:16:18 -1056.071779 66.5259 BFGS: 233 11:16:18 -1058.170916 65.5519 BFGS: 234 11:16:18 -1060.244709 64.5382 BFGS: 235 11:16:18 -1062.293948 63.4964 BFGS: 236 11:16:19 -1064.314308 62.4154 BFGS: 237 11:16:19 -1066.308565 61.5794 BFGS: 238 11:16:19 -1068.266656 62.8100 BFGS: 239 11:16:19 -1070.189917 64.1648 BFGS: 240 11:16:19 -1072.068174 65.0953 BFGS: 241 11:16:19 -1073.903165 66.1850 BFGS: 242 11:16:19 -1075.686307 66.8437 BFGS: 243 11:16:19 -1077.418515 67.7023 BFGS: 244 11:16:19 -1079.094148 68.1152 BFGS: 245 11:16:19 -1080.716834 68.7695 BFGS: 246 11:16:20 -1082.284113 69.0010 BFGS: 247 11:16:20 -1083.805848 69.4939 BFGS: 248 11:16:20 -1085.284682 69.6226 BFGS: 249 11:16:20 -1086.731755 69.9780 BFGS: 250 11:16:20 -1088.151469 70.0747 BFGS: 251 11:16:20 -1089.553070 70.3346 BFGS: 252 11:16:20 -1090.937758 70.4248 BFGS: 253 11:16:20 -1092.312306 70.6147 BFGS: 254 11:16:20 -1093.675128 70.7015 BFGS: 255 11:16:21 -1095.031353 70.8413 BFGS: 256 11:16:21 -1096.379958 70.9093 BFGS: 257 11:16:21 -1097.719874 70.9926 BFGS: 258 11:16:21 -1099.052857 71.0407 BFGS: 259 11:16:21 -1100.377878 71.0789 BFGS: 260 11:16:21 -1101.696192 71.0826 BFGS: 261 11:16:21 -1103.010218 71.0524 BFGS: 262 11:16:21 -1104.457833 70.2556 BFGS: 263 11:16:21 -1105.739188 70.5708 BFGS: 264 11:16:22 -1107.053897 71.1314 BFGS: 265 11:16:22 -1108.435740 70.9990 BFGS: 266 11:16:22 -1109.818930 70.6102 BFGS: 267 11:16:22 -1111.207207 70.0964 BFGS: 268 11:16:22 -1112.578232 69.9316 BFGS: 269 11:16:22 -1113.977485 69.5676 BFGS: 270 11:16:22 -1115.374187 69.4716 BFGS: 271 11:16:22 -1116.766974 69.1558 BFGS: 272 11:16:22 -1118.135940 68.9496 BFGS: 273 11:16:23 -1119.494512 68.3205 BFGS: 274 11:16:23 -1120.812613 67.7797 BFGS: 275 11:16:23 -1122.111931 66.8088 BFGS: 276 11:16:23 -1123.355057 66.0559 BFGS: 277 11:16:23 -1124.596667 64.8732 BFGS: 278 11:16:23 -1125.784447 64.1389 BFGS: 279 11:16:23 -1127.004625 62.9214 BFGS: 280 11:16:23 -1128.175399 62.1780 BFGS: 281 11:16:23 -1129.384285 61.0987 BFGS: 282 11:16:24 -1130.563538 60.3041 BFGS: 283 11:16:24 -1131.766675 59.3653 BFGS: 284 11:16:24 -1132.960901 58.5716 BFGS: 285 11:16:24 -1134.173014 57.7308 BFGS: 286 11:16:24 -1135.384747 56.9749 BFGS: 287 11:16:24 -1136.612337 56.2086 BFGS: 288 11:16:24 -1137.844367 55.5022 BFGS: 289 11:16:24 -1139.092189 54.7967 BFGS: 290 11:16:25 -1140.344059 54.1478 BFGS: 291 11:16:25 -1141.614397 53.4875 BFGS: 292 11:16:25 -1142.892711 52.8749 BFGS: 293 11:16:25 -1144.186624 52.2686 BFGS: 294 11:16:25 -1145.492003 51.7069 BFGS: 295 11:16:25 -1146.815665 51.1352 BFGS: 296 11:16:25 -1148.151430 50.6068 BFGS: 297 11:16:25 -1149.505571 50.0714 BFGS: 298 11:16:26 -1150.872661 49.5661 BFGS: 299 11:16:26 -1152.261046 49.0455 BFGS: 300 11:16:26 -1153.659568 48.5592 BFGS: 301 11:16:26 -1155.082656 48.0363 BFGS: 302 11:16:26 -1156.509409 47.5608 BFGS: 303 11:16:26 -1157.966391 47.1139 BFGS: 304 11:16:26 -1159.415033 46.9205 BFGS: 305 11:16:26 -1160.897388 46.6220 BFGS: 306 11:16:26 -1162.367938 46.4130 BFGS: 307 11:16:27 -1163.864607 46.1138 BFGS: 308 11:16:27 -1165.352881 45.8484 BFGS: 309 11:16:27 -1166.855328 45.5226 BFGS: 310 11:16:27 -1168.354193 45.2240 BFGS: 311 11:16:27 -1169.856997 44.8665 BFGS: 312 11:16:27 -1171.356872 44.5058 BFGS: 313 11:16:27 -1172.854783 44.1064 BFGS: 314 11:16:27 -1174.346562 43.6902 BFGS: 315 11:16:27 -1175.831379 43.2350 BFGS: 316 11:16:27 -1177.302579 42.7359 BFGS: 317 11:16:27 -1178.742912 42.1325 BFGS: 318 11:16:27 -1180.164183 41.5466 BFGS: 319 11:16:27 -1181.696133 41.4472 BFGS: 320 11:16:27 -1183.227518 41.3532 BFGS: 321 11:16:28 -1184.761980 41.2750 BFGS: 322 11:16:28 -1186.303099 41.2158 BFGS: 323 11:16:28 -1187.856066 41.1907 BFGS: 324 11:16:28 -1189.416157 41.1768 BFGS: 325 11:16:28 -1190.989067 41.2039 BFGS: 326 11:16:28 -1192.580815 41.2561 BFGS: 327 11:16:28 -1194.192154 41.3575 BFGS: 328 11:16:28 -1195.827176 41.4914 BFGS: 329 11:16:28 -1197.491008 41.6827 BFGS: 330 11:16:28 -1199.181059 41.9015 BFGS: 331 11:16:28 -1200.902878 42.1700 BFGS: 332 11:16:28 -1202.654865 42.4668 BFGS: 333 11:16:28 -1204.435832 42.8030 BFGS: 334 11:16:28 -1206.248443 43.1524 BFGS: 335 11:16:29 -1208.080268 43.5213 BFGS: 336 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-2523.148197 19.4030 BFGS: 1742 11:22:24 -2523.191600 19.7403 BFGS: 1743 11:22:25 -2523.215402 19.5768 BFGS: 1744 11:22:25 -2523.247115 19.1411 BFGS: 1745 11:22:25 -2523.268079 18.9935 BFGS: 1746 11:22:26 -2523.315665 18.9150 BFGS: 1747 11:22:26 -2523.368928 18.8597 BFGS: 1748 11:22:26 -2523.425983 18.7978 BFGS: 1749 11:22:27 -2523.508240 18.7163 BFGS: 1750 11:22:27 -2523.622475 18.6574 BFGS: 1751 11:22:27 -2523.780019 18.5453 BFGS: 1752 11:22:27 -2523.992528 18.4402 BFGS: 1753 11:22:28 -2524.277107 18.2439 BFGS: 1754 11:22:28 -2524.648855 18.0738 BFGS: 1755 11:22:28 -2525.123288 17.7700 BFGS: 1756 11:22:29 -2525.714397 17.5705 BFGS: 1757 11:22:29 -2526.421734 17.1040 BFGS: 1758 11:22:29 -2527.250393 17.0363 BFGS: 1759 11:22:30 -2528.103985 16.0703 BFGS: 1760 11:22:30 -2528.803252 16.2706 BFGS: 1761 11:22:30 -2529.426952 16.6469 BFGS: 1762 11:22:31 -2530.839881 19.4465 BFGS: 1763 11:22:31 -2531.768913 19.2835 BFGS: 1764 11:22:31 -2532.571962 19.8333 BFGS: 1765 11:22:32 -2533.381494 19.6148 BFGS: 1766 11:22:32 -2534.145359 19.5424 BFGS: 1767 11:22:32 -2534.934554 19.3358 BFGS: 1768 11:22:32 -2535.697954 19.0896 BFGS: 1769 11:22:33 -2536.492494 18.8403 BFGS: 1770 11:22:33 -2537.266188 18.5090 BFGS: 1771 11:22:33 -2538.069535 18.1655 BFGS: 1772 11:22:34 -2538.850517 17.7096 BFGS: 1773 11:22:34 -2539.651560 17.4916 BFGS: 1774 11:22:35 -2540.408917 18.1435 BFGS: 1775 11:22:35 -2541.174518 18.4011 BFGS: 1776 11:22:35 -2541.864596 18.7858 BFGS: 1777 11:22:36 -2542.545618 18.6526 BFGS: 1778 11:22:36 -2543.127805 18.7820 BFGS: 1779 11:22:36 -2543.712496 18.2308 BFGS: 1780 11:22:37 -2544.193477 18.2192 BFGS: 1781 11:22:37 -2544.710162 17.4320 BFGS: 1782 11:22:37 -2545.150727 17.2348 BFGS: 1783 11:22:38 -2545.668054 16.4116 BFGS: 1784 11:22:38 -2546.159691 15.9611 BFGS: 1785 11:22:38 -2546.765456 15.0356 BFGS: 1786 11:22:39 -2547.456694 14.2865 BFGS: 1787 11:22:39 -2548.325961 12.9150 BFGS: 1788 11:22:39 -2549.434682 13.4940 BFGS: 1789 11:22:40 -2550.786425 15.7607 BFGS: 1790 11:22:40 -2552.075567 16.9012 BFGS: 1791 11:22:40 -2553.291947 18.6690 BFGS: 1792 11:22:41 -2554.637627 18.9133 BFGS: 1793 11:22:41 -2555.726622 18.7121 BFGS: 1794 11:22:41 -2556.830684 17.7902 BFGS: 1795 11:22:42 -2558.034316 19.0195 BFGS: 1796 11:22:42 -2559.467971 20.7219 BFGS: 1797 11:22:43 -2560.833212 21.8806 BFGS: 1798 11:22:43 -2562.008177 22.7781 BFGS: 1799 11:22:43 -2563.192353 23.0834 BFGS: 1800 11:22:44 -2564.302113 23.2725 BFGS: 1801 11:22:44 -2565.442890 22.9305 BFGS: 1802 11:22:45 -2566.547958 22.6310 BFGS: 1803 11:22:45 -2567.685754 21.8592 BFGS: 1804 11:22:45 -2568.763699 21.6497 BFGS: 1805 11:22:46 -2569.879776 20.9876 BFGS: 1806 11:22:46 -2570.858175 20.8731 BFGS: 1807 11:22:46 -2571.889419 20.0488 BFGS: 1808 11:22:47 -2572.800513 20.0063 BFGS: 1809 11:22:47 -2573.616369 19.8064 BFGS: 1810 11:22:47 -2574.334957 19.9830 BFGS: 1811 11:22:48 -2574.983110 19.8314 BFGS: 1812 11:22:48 -2575.598888 20.2423 BFGS: 1813 11:22:49 -2576.199319 21.0460 BFGS: 1814 11:22:49 -2576.764786 22.3297 BFGS: 1815 11:22:49 -2577.385982 23.6842 BFGS: 1816 11:22:50 -2577.852075 25.5111 BFGS: 1817 11:22:50 -2578.285314 26.2363 BFGS: 1818 11:22:50 -2578.659864 26.2855 BFGS: 1819 11:22:51 -2579.193534 25.3761 BFGS: 1820 11:22:51 -2579.637011 23.9747 BFGS: 1821 11:22:51 -2580.008751 23.0645 BFGS: 1822 11:22:52 -2580.465410 23.8912 BFGS: 1823 11:22:52 -2580.754515 25.2411 BFGS: 1824 11:22:52 -2581.009433 26.9634 BFGS: 1825 11:22:53 -2581.303802 28.6794 BFGS: 1826 11:22:53 -2581.665548 29.9910 BFGS: 1827 11:22:53 -2582.050786 31.0821 BFGS: 1828 11:22:54 -2582.434155 32.1663 BFGS: 1829 11:22:54 -2582.798489 33.1777 BFGS: 1830 11:22:54 -2583.138612 34.0685 BFGS: 1831 11:22:55 -2583.459230 34.7769 BFGS: 1832 11:22:55 -2583.779132 35.1925 BFGS: 1833 11:22:55 -2584.116461 35.2205 BFGS: 1834 11:22:56 -2584.487525 34.8316 BFGS: 1835 11:22:56 -2584.935086 33.7772 BFGS: 1836 11:22:56 -2585.421986 32.7104 BFGS: 1837 11:22:57 -2586.027612 29.3440 BFGS: 1838 11:22:57 -2586.459531 29.1127 BFGS: 1839 11:22:57 -2587.043235 29.7958 BFGS: 1840 11:22:58 -2587.783475 29.4803 BFGS: 1841 11:22:58 -2588.604298 29.0647 BFGS: 1842 11:22:58 -2589.311757 27.6440 BFGS: 1843 11:22:59 -2589.939780 25.9695 BFGS: 1844 11:22:59 -2590.620525 23.8786 BFGS: 1845 11:22:59 -2590.912919 22.0315 BFGS: 1846 11:22:59 -2591.200585 20.9661 BFGS: 1847 11:23:00 -2591.511225 19.4210 BFGS: 1848 11:23:00 -2591.795349 19.1969 BFGS: 1849 11:23:00 -2591.902741 19.4905 BFGS: 1850 11:23:01 -2591.998255 19.4352 BFGS: 1851 11:23:01 -2592.127285 19.3758 BFGS: 1852 11:23:01 -2592.315308 18.6551 BFGS: 1853 11:23:02 -2592.586405 17.5775 BFGS: 1854 11:23:02 -2592.930795 18.6393 BFGS: 1855 11:23:02 -2593.336830 19.5623 BFGS: 1856 11:23:03 -2593.810210 21.0544 BFGS: 1857 11:23:03 -2594.252718 21.3920 BFGS: 1858 11:23:03 -2594.535708 21.7870 BFGS: 1859 11:23:04 -2594.631861 21.9490 BFGS: 1860 11:23:04 -2594.676866 22.1412 BFGS: 1861 11:23:04 -2594.702819 22.4276 BFGS: 1862 11:23:05 -2594.718037 22.5482 BFGS: 1863 11:23:05 -2594.728180 22.7514 BFGS: 1864 11:23:05 -2594.735654 22.9366 BFGS: 1865 11:23:06 -2594.741530 23.1203 BFGS: 1866 11:23:06 -2594.746496 23.3324 BFGS: 1867 11:23:06 -2594.749879 23.4231 BFGS: 1868 11:23:07 -2594.752558 23.5273 BFGS: 1869 11:23:07 -2594.754388 23.5395 BFGS: 1870 11:23:07 -2594.756105 23.5704 BFGS: 1871 11:23:07 -2594.757025 23.5815 BFGS: 1872 11:23:08 -2594.757746 23.6183 BFGS: 1873 11:23:08 -2594.758091 23.6441 BFGS: 1874 11:23:08 -2594.758430 23.7054 BFGS: 1875 11:23:09 -2594.758566 23.7343 BFGS: 1876 11:23:09 -2594.758720 23.7863 BFGS: 1877 11:23:09 -2594.758767 23.7984 BFGS: 1878 11:23:10 -2594.758798 23.8112 BFGS: 1879 11:23:10 -2594.758810 23.8100 BFGS: 1880 11:23:10 -2594.758817 23.8065 BFGS: 1881 11:23:11 -2594.758821 23.8043 BFGS: 1882 11:23:11 -2594.758825 23.8016 BFGS: 1883 11:23:12 -2594.758826 23.8005 BFGS: 1884 11:23:12 -2594.758827 23.8009 BFGS: 1885 11:23:12 -2594.758827 23.8011 BFGS: 1886 11:23:12 -2594.758828 23.8017 BFGS: 1887 11:23:13 -2594.758828 23.8017 BFGS: 1888 11:23:13 -2594.758828 23.8018 BFGS: 1889 11:23:13 -2594.758828 23.8018 BFGS: 1890 11:23:13 -2594.758828 23.8015 BFGS: 1891 11:23:14 -2594.758828 23.8012 BFGS: 1892 11:23:14 -2594.758829 23.8007 BFGS: 1893 11:23:14 -2594.758830 23.7999 BFGS: 1894 11:23:15 -2594.758833 23.7986 BFGS: 1895 11:23:15 -2594.758842 23.7967 BFGS: 1896 11:23:15 -2594.758866 23.7934 BFGS: 1897 11:23:16 -2594.758910 23.7826 BFGS: 1898 11:23:16 -2594.758984 23.7847 BFGS: 1899 11:23:16 -2594.759801 23.7972 BFGS: 1900 11:23:17 -2594.761343 23.8161 BFGS: 1901 11:23:17 -2594.764951 23.8371 BFGS: 1902 11:23:17 -2594.776674 23.8796 BFGS: 1903 11:23:18 -2594.804907 23.9326 BFGS: 1904 11:23:18 -2594.880412 23.9905 BFGS: 1905 11:23:18 -2595.071177 23.9443 BFGS: 1906 11:23:18 -2595.547097 23.4214 BFGS: 1907 11:23:19 -2596.474771 22.0764 BFGS: 1908 11:23:19 -2597.864735 20.2447 BFGS: 1909 11:23:19 -2600.970492 18.4040 BFGS: 1910 11:23:20 -2602.604415 16.3739 BFGS: 1911 11:23:20 -2606.736418 16.6344 BFGS: 1912 11:23:20 -2609.346577 16.0402 BFGS: 1913 11:23:20 -2611.847760 15.2199 BFGS: 1914 11:23:21 -2613.709428 14.3299 BFGS: 1915 11:23:21 -2615.593990 13.3331 BFGS: 1916 11:23:21 -2617.125794 12.9124 BFGS: 1917 11:23:22 -2618.547459 12.3571 BFGS: 1918 11:23:22 -2619.720339 11.8812 BFGS: 1919 11:23:22 -2620.709151 11.4074 BFGS: 1920 11:23:23 -2621.475457 11.0923 BFGS: 1921 11:23:23 -2622.046749 10.8940 BFGS: 1922 11:23:24 -2622.424341 10.9234 BFGS: 1923 11:23:24 -2622.632987 11.1197 BFGS: 1924 11:23:24 -2622.707155 11.4494 BFGS: 1925 11:23:25 -2622.773369 11.6848 BFGS: 1926 11:23:25 -2622.851680 12.1630 BFGS: 1927 11:23:25 -2622.917763 12.0327 BFGS: 1928 11:23:26 -2622.983978 12.6757 BFGS: 1929 11:23:26 -2623.213653 13.4780 BFGS: 1930 11:23:26 -2623.806381 14.1703 BFGS: 1931 11:23:27 -2624.733241 14.7163 BFGS: 1932 11:23:27 -2625.822506 15.9151 BFGS: 1933 11:23:27 -2626.771710 17.3592 BFGS: 1934 11:23:28 -2627.363254 18.6544 BFGS: 1935 11:23:28 -2627.900392 17.3160 BFGS: 1936 11:23:28 -2628.531796 17.2387 BFGS: 1937 11:23:29 -2629.080250 16.8745 BFGS: 1938 11:23:29 -2629.448424 16.3357 BFGS: 1939 11:23:29 -2629.640521 16.0781 BFGS: 1940 11:23:30 -2629.783247 16.1453 BFGS: 1941 11:23:30 -2629.881695 16.2486 BFGS: 1942 11:23:30 -2629.905329 16.5738 BFGS: 1943 11:23:30 -2629.926517 16.5396 BFGS: 1944 11:23:31 -2629.951413 16.6164 BFGS: 1945 11:23:31 -2629.962160 16.5776 BFGS: 1946 11:23:32 -2629.972073 16.7370 BFGS: 1947 11:23:32 -2629.976389 16.8672 BFGS: 1948 11:23:32 -2629.978906 17.0064 BFGS: 1949 11:23:33 -2629.980012 17.0882 BFGS: 1950 11:23:33 -2629.980590 17.1435 BFGS: 1951 11:23:33 -2629.980735 17.1531 BFGS: 1952 11:23:34 -2629.980878 17.1447 BFGS: 1953 11:23:34 -2629.980914 17.1385 BFGS: 1954 11:23:34 -2629.981010 17.1169 BFGS: 1955 11:23:35 -2629.981145 17.0959 BFGS: 1956 11:23:35 -2629.981533 17.0561 BFGS: 1957 11:23:36 -2629.982454 16.9956 BFGS: 1958 11:23:36 -2629.984905 16.8939 BFGS: 1959 11:23:36 -2629.991216 16.7280 BFGS: 1960 11:23:37 -2630.007759 16.4537 BFGS: 1961 11:23:37 -2630.050894 16.0043 BFGS: 1962 11:23:37 -2630.163211 16.0467 BFGS: 1963 11:23:37 -2630.446164 16.3643 BFGS: 1964 11:23:38 -2631.017829 16.5239 BFGS: 1965 11:23:38 -2632.019183 16.3694 BFGS: 1966 11:23:39 -2633.678608 15.7126 BFGS: 1967 11:23:39 -2636.164426 14.2885 BFGS: 1968 11:23:39 -2638.872113 12.6747 BFGS: 1969 11:23:40 -2641.465266 11.5999 BFGS: 1970 11:23:40 -2643.278112 10.3733 BFGS: 1971 11:23:40 -2644.664415 9.1168 BFGS: 1972 11:23:40 -2645.772258 7.8457 BFGS: 1973 11:23:41 -2646.657460 6.7092 BFGS: 1974 11:23:41 -2647.349116 5.5299 BFGS: 1975 11:23:41 -2647.843490 4.3147 BFGS: 1976 11:23:42 -2648.131369 3.1478 BFGS: 1977 11:23:42 -2648.204804 2.4113 BFGS: 1978 11:23:42 -2648.208582 2.4262 BFGS: 1979 11:23:43 -2648.213311 2.4521 BFGS: 1980 11:23:43 -2648.216047 2.4444 BFGS: 1981 11:23:43 -2648.218782 2.4733 BFGS: 1982 11:23:44 -2648.220790 2.5992 BFGS: 1983 11:23:44 -2648.221345 2.5941 BFGS: 1984 11:23:44 -2648.221672 2.6277 BFGS: 1985 11:23:45 -2648.221825 2.6325 BFGS: 1986 11:23:45 -2648.221925 2.6188 BFGS: 1987 11:23:46 -2648.221958 2.6294 BFGS: 1988 11:23:46 -2648.221979 2.6220 BFGS: 1989 11:23:46 -2648.221984 2.6262 BFGS: 1990 11:23:47 -2648.221988 2.6274 BFGS: 1991 11:23:47 -2648.221989 2.6268 BFGS: 1992 11:23:47 -2648.221990 2.6256 BFGS: 1993 11:23:47 -2648.221992 2.6240 BFGS: 1994 11:23:48 -2648.221999 2.6213 BFGS: 1995 11:23:48 -2648.222013 2.6169 BFGS: 1996 11:23:48 -2648.222052 2.6102 BFGS: 1997 11:23:48 -2648.222152 2.5988 BFGS: 1998 11:23:49 -2648.222413 2.5806 BFGS: 1999 11:23:49 -2648.223092 2.5497 BFGS: 2000 11:23:49 -2648.224864 2.4984 BFGS: 2001 11:23:50 -2648.229464 2.4418 BFGS: 2002 11:23:50 -2648.241298 2.4350 BFGS: 2003 11:23:51 -2648.270917 2.3966 BFGS: 2004 11:23:51 -2648.339563 2.4756 BFGS: 2005 11:23:51 -2648.475282 2.5181 BFGS: 2006 11:23:52 -2648.657424 2.2863 BFGS: 2007 11:23:52 -2648.778525 1.4405 BFGS: 2008 11:23:52 -2648.810035 1.0762 BFGS: 2009 11:23:53 -2648.812863 1.0833 BFGS: 2010 11:23:53 -2648.812974 1.0887 BFGS: 2011 11:23:54 -2648.813014 1.0835 BFGS: 2012 11:23:54 -2648.813032 1.0813 BFGS: 2013 11:23:54 -2648.813034 1.0798 BFGS: 2014 11:23:55 -2648.813037 1.0784 BFGS: 2015 11:23:55 -2648.813042 1.0771 BFGS: 2016 11:23:55 -2648.813057 1.0744 BFGS: 2017 11:23:56 -2648.813094 1.0703 BFGS: 2018 11:23:56 -2648.813191 1.0628 BFGS: 2019 11:23:56 -2648.813440 1.0497 BFGS: 2020 11:23:57 -2648.814089 1.0254 BFGS: 2021 11:23:57 -2648.815749 0.9785 BFGS: 2022 11:23:57 -2648.819879 1.0465 BFGS: 2023 11:23:58 -2648.829385 1.1762 BFGS: 2024 11:23:58 -2648.847570 1.2298 BFGS: 2025 11:23:58 -2648.870801 0.9749 BFGS: 2026 11:23:59 -2648.885277 0.4611 BFGS: 2027 11:23:59 -2648.888989 0.0898 BFGS: 2028 11:23:59 -2648.889252 0.0100 BFGS: 2029 11:24:00 -2648.889258 0.0026 BFGS: 2030 11:24:00 -2648.889258 0.0009 BFGS: 2031 11:24:00 -2648.889258 0.0002 BFGS: 2032 11:24:01 -2648.889258 0.0001 BFGS: 2033 11:24:01 -2648.889258 0.0000 BFGS: 2034 11:24:01 -2648.889258 0.0000 BFGS: 2035 11:24:02 -2648.889258 0.0000 BFGS: 2036 11:24:02 -2648.889258 0.0000 BFGS: 2037 11:24:02 -2648.889258 0.0000 BFGS: 2038 11:24:03 -2648.889258 0.0000 BFGS: 2039 11:24:03 -2648.889258 0.0000 BFGS: 2040 11:24:03 -2648.889258 0.0000 BFGS: 2041 11:24:04 -2648.889258 0.0000 BFGS: 2042 11:24:04 -2648.889258 0.0000 Minimization converged after 2042 steps. Maximum force component: 1.0252155810495241e-08 eV/Angstrom Maximum stress component: 4.5366972803793217e-10 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', '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'] basis = [[0.53481559 0.33013716 0.81127099] [0.46518441 0.83013716 0.68872901] [0.46518441 0.66986284 0.18872901] [0.53481559 0.16986284 0.31127099] [0.59603895 0.8234755 0.94145733] [0.40396105 0.3234755 0.55854267] [0.40396105 0.1765245 0.05854267] [0.59603895 0.6765245 0.44145733] [0.79346114 0.13314459 0.83525121] [0.20653886 0.63314459 0.66474879] [0.20653886 0.86685541 0.16474879] [0.79346114 0.36685541 0.33525121] [0.6593808 0.32245103 0.06662246] [0.3406192 0.82245103 0.43337754] [0.3406192 0.67754897 0.93337754] [0.6593808 0.17754897 0.56662246] [0.78521984 0.35712725 0.67673406] [0.21478016 0.85712725 0.82326594] [0.21478016 0.64287275 0.32326594] [0.78521984 0.14287275 0.17673406] [0.69767587 0.49243094 0.86617056] [0.30232413 0.99243094 0.63382944] [0.30232413 0.50756906 0.13382944] [0.69767587 0.00756906 0.36617056] [0.82159059 0.01968088 0.63044534] [0.17840941 0.51968088 0.86955466] [0.17840941 0.98031912 0.36955466] [0.82159059 0.48031912 0.13044534] [0.86700375 0.48446381 0.745959 ] [0.13299625 0.98446381 0.754041 ] [0.13299625 0.51553619 0.254041 ] [0.86700375 0.01553619 0.245959 ] [0.8469708 0.63932033 0.94187013] [0.1530292 0.13932033 0.55812987] [0.1530292 0.36067967 0.05812987] [0.8469708 0.86067967 0.44187013] [0.07422668 0.82618143 0.93465169] [0.92577332 0.32618143 0.56534831] [0.92577332 0.17381857 0.06534831] [0.07422668 0.67381857 0.43465169] [0.96743104 0.67988272 0.18863346] [0.03256896 0.17988272 0.31136654] [0.03256896 0.32011728 0.81136654] [0.96743104 0.82011728 0.68863346] [0.71974549 0.80199477 0.18906912] [0.28025451 0.30199477 0.31093088] [0.28025451 0.19800523 0.81093088] [0.71974549 0.69800523 0.68906912]] cellpar = Cell([[3.3387784636832647, -1.853445812003525e-16, -4.407994052745761], [-3.9079028130896675e-17, 2.5257355257858753, 4.697661406275517e-17], [4.043609898448679, 1.1081044054340829e-16, 2.8253379467804884]]) forces = [[-5.69752656e-10 7.98192921e-10 -6.11576838e-09] [ 5.69752656e-10 7.98192921e-10 6.11576838e-09] [ 5.69752656e-10 -7.98192921e-10 6.11576838e-09] [-5.69752656e-10 -7.98192921e-10 -6.11576838e-09] [ 3.01966173e-09 -4.34862373e-10 -2.39255136e-09] [-3.01966173e-09 -4.34862373e-10 2.39255136e-09] [-3.01966173e-09 4.34862373e-10 2.39255136e-09] [ 3.01966173e-09 4.34862373e-10 -2.39255136e-09] [ 2.81618472e-09 3.85368521e-09 -1.60116128e-09] [-2.81618472e-09 3.85368521e-09 1.60116128e-09] [-2.81618472e-09 -3.85368521e-09 1.60116128e-09] [ 2.81618472e-09 -3.85368521e-09 -1.60116128e-09] [ 2.51392704e-09 -2.11572231e-10 -2.55612260e-10] [-2.51392704e-09 -2.11572231e-10 2.55612260e-10] [-2.51392704e-09 2.11572231e-10 2.55612260e-10] [ 2.51392704e-09 2.11572231e-10 -2.55612260e-10] [ 6.28986883e-09 -9.02686346e-09 1.60931796e-09] [-6.28986883e-09 -9.02686346e-09 -1.60931796e-09] [-6.28986883e-09 9.02686346e-09 -1.60931796e-09] [ 6.28986883e-09 9.02686346e-09 1.60931796e-09] [-2.00269182e-09 -2.74973072e-09 2.56836916e-09] [ 2.00269182e-09 -2.74973072e-09 -2.56836916e-09] [ 2.00269182e-09 2.74973072e-09 -2.56836916e-09] [-2.00269182e-09 2.74973072e-09 2.56836916e-09] [-4.30697435e-10 -3.96787933e-09 -1.80568490e-10] [ 4.30697435e-10 -3.96787933e-09 1.80568490e-10] [ 4.30697435e-10 3.96787933e-09 1.80568490e-10] [-4.30697435e-10 3.96787933e-09 -1.80568490e-10] [-3.85329857e-10 -1.39692572e-09 -4.03189934e-09] [ 3.85329857e-10 -1.39692572e-09 4.03189934e-09] [ 3.85329857e-10 1.39692572e-09 4.03189934e-09] [-3.85329857e-10 1.39692572e-09 -4.03189934e-09] [ 3.80175629e-09 4.11301664e-09 1.02521558e-08] [-3.80175629e-09 4.11301664e-09 -1.02521558e-08] [-3.80175629e-09 -4.11301664e-09 -1.02521558e-08] [ 3.80175629e-09 -4.11301664e-09 1.02521558e-08] [ 3.64512614e-09 -7.49318849e-10 -8.43483377e-10] [-3.64512614e-09 -7.49318849e-10 8.43483377e-10] [-3.64512614e-09 7.49318849e-10 8.43483377e-10] [ 3.64512614e-09 7.49318849e-10 -8.43483377e-10] [-3.43673765e-09 -4.21362889e-10 7.56239200e-09] [ 3.43673765e-09 -4.21362889e-10 -7.56239200e-09] [ 3.43673765e-09 4.21362889e-10 -7.56239200e-09] [-3.43673765e-09 4.21362889e-10 7.56239200e-09] [-3.69156235e-09 -8.67435676e-09 -9.99938733e-09] [ 3.69156235e-09 -8.67435676e-09 9.99938733e-09] [ 3.69156235e-09 8.67435676e-09 9.99938733e-09] [-3.69156235e-09 8.67435676e-09 -9.99938733e-09]] stress = [ 2.60216467e-10 -9.65295418e-11 4.53669728e-10 -7.88583402e-27 -2.32836155e-10 6.46672092e-27] energy per atom = -55.1851928796434 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0