element(s): ['C', 'H', 'N'] AFLOW prototype label: AB2C2_mP40_14_2e_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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8008', '1.2884152', '0.92793445', '156.6427', '0.49971103', '0.62791265', '0.24711647', '0.49694016', '0.64137719', '0.49608828', '0.17040596', '0.94890862', '0.031576171', '0.8499674', '0.8902069', '0.81165225', '0.84811308', '0.88571687', '0.62059022', '0.14497751', '0.81551811', '0.011273489', '0.0036879054', '0.88504641', '0.86952299', '0.574898', '0.59292177', '0.20511082', '0.567789', '0.62079214', '0.6889016', '0.39948641', '0.672528', '0.26927328'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N'] representative atom coordinates = [[5.0028897e-01 6.2791265e-01 2.5259456e-01] [5.0305984e-01 6.4137719e-01 8.5188000e-04] [8.2959404e-01 9.4890862e-01 1.3882979e-01] [1.5003260e-01 8.9020690e-01 3.8315150e-02] [1.5188692e-01 8.8571687e-01 2.2752286e-01] [8.5502249e-01 8.1551811e-01 1.3370402e-01] [9.9631209e-01 8.8504641e-01 1.3416492e-01] [4.2510200e-01 5.9292177e-01 3.6978718e-01] [4.3221100e-01 6.2079214e-01 8.7888740e-01] [6.0051359e-01 6.7252800e-01 1.3021313e-01]] spacegroup = 14 cell = [[3.8869, 0, 0], [0, 12.6275, 0], [0.22665736989153, 0, 9.0916751309467]] ========================================= Step Time Energy fmax BFGS: 0 14:32:21 278.403981 836.4950 BFGS: 1 14:32:21 -5.408051 260.7373 BFGS: 2 14:32:22 -94.040788 234.9001 BFGS: 3 14:32:22 -90.242673 403.0897 BFGS: 4 14:32:22 -129.077017 356.8244 BFGS: 5 14:32:23 -161.538760 291.7643 BFGS: 6 14:32:23 -188.465194 249.6138 BFGS: 7 14:32:23 -208.076361 191.9540 BFGS: 8 14:32:24 -228.234066 140.4221 BFGS: 9 14:32:24 -244.627010 94.9548 BFGS: 10 14:32:24 -248.807424 69.6465 BFGS: 11 14:32:24 -259.675066 40.8791 BFGS: 12 14:32:25 -259.480417 44.3083 BFGS: 13 14:32:25 -267.999145 20.9572 BFGS: 14 14:32:25 -270.637502 14.8940 BFGS: 15 14:32:25 -273.069542 10.4829 BFGS: 16 14:32:25 -275.585045 13.3412 BFGS: 17 14:32:26 -278.541009 15.6952 BFGS: 18 14:32:26 -282.481612 17.7717 BFGS: 19 14:32:26 -285.783479 19.5817 BFGS: 20 14:32:26 -287.451836 20.5095 BFGS: 21 14:32:26 -289.174234 19.3690 BFGS: 22 14:32:27 -290.581186 18.0795 BFGS: 23 14:32:27 -291.899486 17.9988 BFGS: 24 14:32:27 -293.166738 17.5579 BFGS: 25 14:32:27 -294.408989 17.3964 BFGS: 26 14:32:27 -295.645183 17.1534 BFGS: 27 14:32:28 -296.883549 16.9285 BFGS: 28 14:32:28 -298.126519 16.6412 BFGS: 29 14:32:28 -299.361437 15.9859 BFGS: 30 14:32:29 -300.485075 15.5732 BFGS: 31 14:32:30 -301.657720 15.4546 BFGS: 32 14:32:30 -302.777976 15.3461 BFGS: 33 14:32:30 -303.907870 15.2444 BFGS: 34 14:32:31 -305.034444 15.0696 BFGS: 35 14:32:31 -306.164560 14.8105 BFGS: 36 14:32:31 -307.295869 15.0962 BFGS: 37 14:32:32 -308.433328 15.6940 BFGS: 38 14:32:32 -309.577386 16.2796 BFGS: 39 14:32:33 -310.726320 16.8447 BFGS: 40 14:32:34 -311.877057 17.3831 BFGS: 41 14:32:34 -313.023878 17.8769 BFGS: 42 14:32:34 -314.159259 18.3037 BFGS: 43 14:32:34 -315.279045 18.6493 BFGS: 44 14:32:35 -316.381824 18.8996 BFGS: 45 14:32:35 -317.467522 19.0461 BFGS: 46 14:32:36 -318.535673 19.0775 BFGS: 47 14:32:36 -319.588867 19.0002 BFGS: 48 14:32:37 -320.627160 18.8183 BFGS: 49 14:32:37 -321.653106 18.5407 BFGS: 50 14:32:38 -322.669238 18.1746 BFGS: 51 14:32:38 -323.676317 17.7374 BFGS: 52 14:32:38 -324.672648 17.2324 BFGS: 53 14:32:38 -325.658521 16.6716 BFGS: 54 14:32:39 -326.629804 16.0605 BFGS: 55 14:32:39 -327.577454 15.4167 BFGS: 56 14:32:39 -328.481769 14.7408 BFGS: 57 14:32:39 -329.617361 13.7319 BFGS: 58 14:32:39 -330.626676 12.8380 BFGS: 59 14:32:39 -331.639185 11.9025 BFGS: 60 14:32:40 -332.713917 10.9467 BFGS: 61 14:32:40 -333.850146 10.6929 BFGS: 62 14:32:40 -335.131807 10.5744 BFGS: 63 14:32:41 -336.649809 10.4153 BFGS: 64 14:32:41 -338.558230 10.3132 BFGS: 65 14:32:42 -341.055737 10.2596 BFGS: 66 14:32:42 -344.318629 10.4068 BFGS: 67 14:32:42 -348.602209 10.4675 BFGS: 68 14:32:43 -353.970332 10.3919 BFGS: 69 14:32:43 -360.076459 9.7673 BFGS: 70 14:32:43 -367.236679 12.1944 BFGS: 71 14:32:44 -375.803437 15.5179 BFGS: 72 14:32:44 -384.840792 12.6207 BFGS: 73 14:32:45 -391.744013 17.5888 BFGS: 74 14:32:45 -397.254318 16.6251 BFGS: 75 14:32:46 -402.497964 17.3302 BFGS: 76 14:32:46 -407.683720 23.8933 BFGS: 77 14:32:46 -412.744466 32.0066 BFGS: 78 14:32:46 -417.683968 38.4374 BFGS: 79 14:32:47 -422.569951 43.2073 BFGS: 80 14:32:47 -427.397209 46.5936 BFGS: 81 14:32:47 -432.111605 50.5671 BFGS: 82 14:32:48 -436.853935 54.8554 BFGS: 83 14:32:48 -441.707623 66.5434 BFGS: 84 14:32:49 -446.618776 85.3997 BFGS: 85 14:32:49 -451.496657 102.9848 BFGS: 86 14:32:50 -456.377496 118.8276 BFGS: 87 14:32:50 -461.271903 130.2886 BFGS: 88 14:32:51 -466.082408 134.1576 BFGS: 89 14:32:51 -470.537415 128.5565 BFGS: 90 14:32:52 -474.208131 119.7752 BFGS: 91 14:32:52 -477.926123 110.5094 BFGS: 92 14:32:52 -481.498190 116.6668 BFGS: 93 14:32:53 -485.072527 127.3202 BFGS: 94 14:32:53 -488.582296 138.1209 BFGS: 95 14:32:54 -491.979857 147.4391 BFGS: 96 14:32:54 -495.332492 155.8283 BFGS: 97 14:32:54 -498.577652 161.2342 BFGS: 98 14:32:55 -501.846626 168.4501 BFGS: 99 14:32:55 -504.972656 172.3158 BFGS: 100 14:32:56 -508.212534 173.4023 BFGS: 101 14:32:56 -511.251437 171.1253 BFGS: 102 14:32:57 -514.500022 166.8478 BFGS: 103 14:32:57 -517.385928 161.8210 BFGS: 104 14:32:57 -520.141449 156.5365 BFGS: 105 14:32:58 -522.742291 151.4213 BFGS: 106 14:32:58 -525.277783 146.2679 BFGS: 107 14:32:58 -527.747053 141.3069 BFGS: 108 14:32:59 -530.204496 136.1899 BFGS: 109 14:32:59 -532.616080 131.3342 BFGS: 110 14:32:59 -535.045077 126.2758 BFGS: 111 14:33:00 -537.455022 121.3921 BFGS: 112 14:33:00 -539.873114 116.5087 BFGS: 113 14:33:00 -542.292843 111.6946 BFGS: 114 14:33:01 -544.717158 106.9344 BFGS: 115 14:33:01 -547.144179 102.2443 BFGS: 116 14:33:02 -549.572190 97.6652 BFGS: 117 14:33:02 -551.999759 93.2297 BFGS: 118 14:33:02 -554.425943 88.9457 BFGS: 119 14:33:03 -556.850410 84.8411 BFGS: 120 14:33:03 -559.269932 80.9532 BFGS: 121 14:33:03 -561.680178 77.3089 BFGS: 122 14:33:04 -564.081153 73.9231 BFGS: 123 14:33:04 -566.472213 70.8001 BFGS: 124 14:33:05 -568.854673 67.9270 BFGS: 125 14:33:05 -571.230760 65.2919 BFGS: 126 14:33:05 -573.600808 62.8802 BFGS: 127 14:33:05 -575.960109 60.6850 BFGS: 128 14:33:05 -578.311334 58.6692 BFGS: 129 14:33:06 -580.644747 56.8128 BFGS: 130 14:33:06 -582.953360 55.5609 BFGS: 131 14:33:07 -585.222084 54.5067 BFGS: 132 14:33:07 -587.443815 53.4678 BFGS: 133 14:33:07 -589.603241 52.4830 BFGS: 134 14:33:07 -591.702901 51.5583 BFGS: 135 14:33:08 -593.736379 50.7342 BFGS: 136 14:33:08 -595.723718 49.9823 BFGS: 137 14:33:08 -597.654781 49.5776 BFGS: 138 14:33:09 -599.569012 49.5398 BFGS: 139 14:33:09 -601.428766 49.9171 BFGS: 140 14:33:10 -603.301320 49.8098 BFGS: 141 14:33:10 -605.125263 50.0837 BFGS: 142 14:33:11 -606.957257 50.1576 BFGS: 143 14:33:11 -608.764596 50.2356 BFGS: 144 14:33:12 -610.568252 50.3746 BFGS: 145 14:33:12 -612.358357 50.3750 BFGS: 146 14:33:13 -614.141451 50.4778 BFGS: 147 14:33:13 -615.914197 50.4560 BFGS: 148 14:33:13 -617.679686 50.4931 BFGS: 149 14:33:14 -619.434386 50.4613 BFGS: 150 14:33:14 -621.182009 50.4447 BFGS: 151 14:33:15 -622.919204 50.3812 BFGS: 152 14:33:15 -624.649856 50.3176 BFGS: 153 14:33:16 -626.369317 50.2310 BFGS: 154 14:33:16 -628.082320 50.1290 BFGS: 155 14:33:17 -629.784364 50.0123 BFGS: 156 14:33:17 -631.480289 49.8814 BFGS: 157 14:33:18 -633.162464 49.7498 BFGS: 158 14:33:18 -634.841663 49.5952 BFGS: 159 14:33:19 -636.506840 49.4474 BFGS: 160 14:33:19 -638.172452 49.2755 BFGS: 161 14:33:20 -639.824141 49.1143 BFGS: 162 14:33:20 -641.476528 48.9290 BFGS: 163 14:33:20 -643.117824 48.7518 BFGS: 164 14:33:21 -644.757866 48.5617 BFGS: 165 14:33:21 -646.390024 48.3660 BFGS: 166 14:33:22 -648.019350 48.1686 BFGS: 167 14:33:22 -649.644424 47.9689 BFGS: 168 14:33:23 -651.265195 47.7643 BFGS: 169 14:33:23 -652.884564 47.5329 BFGS: 170 14:33:24 -654.499751 47.3186 BFGS: 171 14:33:24 -656.114226 47.0770 BFGS: 172 14:33:25 -657.724153 46.8543 BFGS: 173 14:33:25 -659.299017 47.1963 BFGS: 174 14:33:25 -660.958274 46.8606 BFGS: 175 14:33:26 -662.624414 46.4876 BFGS: 176 14:33:26 -664.302302 46.0904 BFGS: 177 14:33:26 -666.002667 45.6663 BFGS: 178 14:33:27 -667.723130 45.2081 BFGS: 179 14:33:27 -669.477434 44.6903 BFGS: 180 14:33:27 -671.253041 44.1735 BFGS: 181 14:33:28 -673.060692 43.6069 BFGS: 182 14:33:28 -674.873860 43.0700 BFGS: 183 14:33:28 -676.711527 42.5211 BFGS: 184 14:33:29 -678.551885 42.5345 BFGS: 185 14:33:29 -680.411071 43.3648 BFGS: 186 14:33:30 -682.274862 44.1986 BFGS: 187 14:33:30 -684.148184 45.0299 BFGS: 188 14:33:30 -686.023445 45.8399 BFGS: 189 14:33:30 -687.900258 46.6111 BFGS: 190 14:33:31 -689.779627 47.2821 BFGS: 191 14:33:31 -691.656161 47.9160 BFGS: 192 14:33:32 -693.534998 48.6004 BFGS: 193 14:33:32 -695.448694 49.4877 BFGS: 194 14:33:32 -697.460309 50.5913 BFGS: 195 14:33:33 -699.620050 51.8650 BFGS: 196 14:33:33 -701.941000 53.1501 BFGS: 197 14:33:33 -704.411871 54.4468 BFGS: 198 14:33:34 -706.999858 55.6944 BFGS: 199 14:33:34 -709.592758 56.8853 BFGS: 200 14:33:34 -712.197240 58.0203 BFGS: 201 14:33:35 -714.801430 59.1994 BFGS: 202 14:33:36 -717.491594 60.4064 BFGS: 203 14:33:36 -720.268674 61.3794 BFGS: 204 14:33:37 -723.390700 62.0705 BFGS: 205 14:33:37 -727.086665 62.4165 BFGS: 206 14:33:37 -730.561346 62.8353 BFGS: 207 14:33:38 -734.318774 62.8287 BFGS: 208 14:33:38 -738.505060 63.3010 BFGS: 209 14:33:38 -742.659980 63.1753 BFGS: 210 14:33:39 -746.636005 62.7859 BFGS: 211 14:33:39 -751.133868 63.0773 BFGS: 212 14:33:40 -757.179921 63.8996 BFGS: 213 14:33:41 -761.274541 63.9165 BFGS: 214 14:33:41 -765.246524 64.2588 BFGS: 215 14:33:42 -768.939187 64.4749 BFGS: 216 14:33:42 -772.478326 64.7184 BFGS: 217 14:33:43 -775.909364 64.8661 BFGS: 218 14:33:44 -779.306399 64.9681 BFGS: 219 14:33:44 -782.820097 65.0555 BFGS: 220 14:33:45 -786.495925 65.1352 BFGS: 221 14:33:45 -789.841348 65.6546 BFGS: 222 14:33:46 -793.054448 66.2373 BFGS: 223 14:33:46 -796.297909 66.9799 BFGS: 224 14:33:47 -799.552834 67.6214 BFGS: 225 14:33:47 -802.867232 68.2629 BFGS: 226 14:33:47 -806.199661 68.6696 BFGS: 227 14:33:48 -809.583598 68.9883 BFGS: 228 14:33:48 -812.965276 68.9230 BFGS: 229 14:33:49 -816.396663 68.6471 BFGS: 230 14:33:49 -819.817743 67.7914 BFGS: 231 14:33:50 -823.341882 66.6011 BFGS: 232 14:33:50 -826.835703 64.6324 BFGS: 233 14:33:50 -830.386834 62.5416 BFGS: 234 14:33:51 -833.739216 59.7961 BFGS: 235 14:33:51 -837.157823 57.2616 BFGS: 236 14:33:52 -840.318652 54.3733 BFGS: 237 14:33:52 -843.487267 51.7133 BFGS: 238 14:33:52 -846.450507 49.0633 BFGS: 239 14:33:52 -849.373514 46.5424 BFGS: 240 14:33:52 -852.138930 44.1405 BFGS: 241 14:33:53 -854.853872 42.2637 BFGS: 242 14:33:53 -857.448137 41.8968 BFGS: 243 14:33:54 -860.011460 41.7120 BFGS: 244 14:33:54 -862.480562 41.3296 BFGS: 245 14:33:54 -864.951633 41.1253 BFGS: 246 14:33:54 -867.352718 40.7027 BFGS: 247 14:33:55 -869.792676 40.4709 BFGS: 248 14:33:55 -872.183198 40.0097 BFGS: 249 14:33:55 -874.637622 39.7166 BFGS: 250 14:33:55 -877.071411 39.2256 BFGS: 251 14:33:55 -879.583330 38.8375 BFGS: 252 14:33:56 -882.109750 38.2817 BFGS: 253 14:33:56 -884.733757 37.7812 BFGS: 254 14:33:57 -887.396156 37.1434 BFGS: 255 14:33:57 -890.166592 37.2548 BFGS: 256 14:33:58 -892.964981 37.5950 BFGS: 257 14:33:58 -895.832937 37.6727 BFGS: 258 14:33:59 -898.664422 37.8682 BFGS: 259 14:33:59 -901.510692 38.3047 BFGS: 260 14:34:00 -904.257212 38.6894 BFGS: 261 14:34:00 -906.949352 38.9127 BFGS: 262 14:34:01 -909.468528 39.1243 BFGS: 263 14:34:01 -911.906791 39.1672 BFGS: 264 14:34:02 -914.213555 39.2306 BFGS: 265 14:34:02 -916.502085 39.1460 BFGS: 266 14:34:02 -918.707853 39.0541 BFGS: 267 14:34:02 -920.914753 38.8511 BFGS: 268 14:34:03 -923.072034 38.5990 BFGS: 269 14:34:03 -925.229384 38.3003 BFGS: 270 14:34:03 -927.361821 37.9370 BFGS: 271 14:34:04 -929.488575 37.5708 BFGS: 272 14:34:04 -931.610192 37.1473 BFGS: 273 14:34:05 -933.728687 36.7435 BFGS: 274 14:34:05 -935.851897 36.2974 BFGS: 275 14:34:06 -937.974065 35.8612 BFGS: 276 14:34:06 -940.106802 35.4017 BFGS: 277 14:34:07 -942.244345 34.9463 BFGS: 278 14:34:07 -944.397161 34.4872 BFGS: 279 14:34:07 -946.558631 34.0295 BFGS: 280 14:34:08 -948.730185 33.5653 BFGS: 281 14:34:08 -950.903575 33.1084 BFGS: 282 14:34:08 -953.078535 33.0074 BFGS: 283 14:34:09 -955.248064 33.1372 BFGS: 284 14:34:09 -957.413899 33.1837 BFGS: 285 14:34:09 -959.569350 33.1586 BFGS: 286 14:34:10 -961.710645 33.0429 BFGS: 287 14:34:10 -963.823394 33.0136 BFGS: 288 14:34:11 -965.889893 33.3636 BFGS: 289 14:34:11 -967.887864 33.5105 BFGS: 290 14:34:12 -969.824036 33.5100 BFGS: 291 14:34:12 -971.733868 33.4344 BFGS: 292 14:34:13 -973.649384 33.3752 BFGS: 293 14:34:13 -975.582938 33.3785 BFGS: 294 14:34:14 -977.545495 33.5202 BFGS: 295 14:34:14 -979.547857 34.1750 BFGS: 296 14:34:14 -981.400592 33.8807 BFGS: 297 14:34:14 -983.282498 33.7735 BFGS: 298 14:34:14 -985.159978 33.9717 BFGS: 299 14:34:14 -987.034338 34.1844 BFGS: 300 14:34:15 -988.905510 34.3913 BFGS: 301 14:34:15 -990.767547 34.5823 BFGS: 302 14:34:15 -992.623043 34.7486 BFGS: 303 14:34:16 -994.445693 34.9009 BFGS: 304 14:34:16 -996.249472 35.0326 BFGS: 305 14:34:17 -998.002996 35.1567 BFGS: 306 14:34:18 -999.729523 35.2406 BFGS: 307 14:34:18 -1001.364851 35.4343 BFGS: 308 14:34:19 -1003.012028 35.3709 BFGS: 309 14:34:19 -1004.527918 35.6591 BFGS: 310 14:34:20 -1006.067053 35.5724 BFGS: 311 14:34:20 -1007.504001 35.8173 BFGS: 312 14:34:21 -1008.936841 35.8317 BFGS: 313 14:34:22 -1010.314257 36.0495 BFGS: 314 14:34:23 -1011.692057 36.1092 BFGS: 315 14:34:23 -1013.043512 36.3065 BFGS: 316 14:34:23 -1014.401512 36.3949 BFGS: 317 14:34:24 -1015.750883 36.5688 BFGS: 318 14:34:24 -1017.106430 36.6940 BFGS: 319 14:34:24 -1018.467048 36.8419 BFGS: 320 14:34:25 -1019.832636 36.9803 BFGS: 321 14:34:25 -1021.213205 37.1040 BFGS: 322 14:34:26 -1022.594630 37.2509 BFGS: 323 14:34:26 -1023.995679 37.3511 BFGS: 324 14:34:27 -1025.391474 37.5109 BFGS: 325 14:34:27 -1026.815355 37.5812 BFGS: 326 14:34:28 -1028.225512 37.7835 BFGS: 327 14:34:28 -1029.672550 37.8098 BFGS: 328 14:34:28 -1031.103374 38.0133 BFGS: 329 14:34:28 -1032.570520 38.0283 BFGS: 330 14:34:29 -1034.025757 38.2286 BFGS: 331 14:34:29 -1035.508819 38.2630 BFGS: 332 14:34:29 -1036.982913 38.4697 BFGS: 333 14:34:29 -1038.480409 38.5333 BFGS: 334 14:34:29 -1039.974064 38.7199 BFGS: 335 14:34:29 -1041.479306 38.9826 BFGS: 336 14:34:29 -1042.983634 39.1137 BFGS: 337 14:34:29 -1044.491565 39.3641 BFGS: 338 14:34:29 -1045.998379 39.4414 BFGS: 339 14:34:30 -1047.503601 39.6682 BFGS: 340 14:34:30 -1049.007428 39.6935 BFGS: 341 14:34:31 -1050.507303 39.8825 BFGS: 342 14:34:31 -1052.005950 39.8764 BFGS: 343 14:34:32 -1053.497249 40.0178 BFGS: 344 14:34:32 -1054.988007 39.9886 BFGS: 345 14:34:33 -1056.473007 40.0781 BFGS: 346 14:34:33 -1057.958147 40.0399 BFGS: 347 14:34:34 -1059.439224 40.0820 BFGS: 348 14:34:34 -1060.920170 40.0280 BFGS: 349 14:34:34 -1062.398651 40.0325 BFGS: 350 14:34:35 -1063.877727 40.2597 BFGS: 351 14:34:36 -1065.356223 40.7831 BFGS: 352 14:34:36 -1066.836347 41.2806 BFGS: 353 14:34:37 -1068.318025 41.7566 BFGS: 354 14:34:38 -1069.802607 42.2119 BFGS: 355 14:34:39 -1071.291598 42.6514 BFGS: 356 14:34:40 -1072.784220 43.0799 BFGS: 357 14:34:40 -1074.285862 43.4958 BFGS: 358 14:34:40 -1075.789187 43.9087 BFGS: 359 14:34:41 -1077.305196 44.3185 BFGS: 360 14:34:42 -1078.818730 44.7349 BFGS: 361 14:34:42 -1080.349219 45.1751 BFGS: 362 14:34:43 -1081.864629 45.6212 BFGS: 363 14:34:43 -1083.401256 46.1183 BFGS: 364 14:34:44 -1084.915241 46.6118 BFGS: 365 14:34:44 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-2190.518800 22.0157 BFGS: 1064 14:41:51 -2191.957684 22.2187 BFGS: 1065 14:41:52 -2193.560883 22.6780 BFGS: 1066 14:41:53 -2195.129961 24.6448 BFGS: 1067 14:41:53 -2196.627753 25.2531 BFGS: 1068 14:41:54 -2198.197372 26.3180 BFGS: 1069 14:41:55 -2199.663495 25.2541 BFGS: 1070 14:41:56 -2201.279719 24.8957 BFGS: 1071 14:41:56 -2202.929943 22.2941 BFGS: 1072 14:41:57 -2204.942956 17.8739 BFGS: 1073 14:41:58 -2206.115169 16.7201 BFGS: 1074 14:41:59 -2206.857760 19.8458 BFGS: 1075 14:42:00 -2207.397278 20.0223 BFGS: 1076 14:42:01 -2207.773203 19.9393 BFGS: 1077 14:42:01 -2208.329429 19.9093 BFGS: 1078 14:42:02 -2209.169109 18.6310 BFGS: 1079 14:42:02 -2210.536430 18.4291 BFGS: 1080 14:42:03 -2212.309317 18.2993 BFGS: 1081 14:42:04 -2213.547829 19.1064 BFGS: 1082 14:42:04 -2214.372767 18.4191 BFGS: 1083 14:42:05 -2215.016434 17.4050 BFGS: 1084 14:42:06 -2215.602653 15.8055 BFGS: 1085 14:42:07 -2216.190095 16.6363 BFGS: 1086 14:42:08 -2216.840203 18.1736 BFGS: 1087 14:42:09 -2217.494631 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14:43:14 -2236.681159 7.6208 BFGS: 1163 14:43:15 -2236.686958 7.5161 BFGS: 1164 14:43:16 -2236.691804 7.4290 BFGS: 1165 14:43:17 -2236.698501 7.3901 BFGS: 1166 14:43:17 -2236.707097 7.3362 BFGS: 1167 14:43:18 -2236.724171 7.1741 BFGS: 1168 14:43:20 -2236.756523 6.9320 BFGS: 1169 14:43:20 -2236.826477 6.6057 BFGS: 1170 14:43:21 -2236.953491 6.1842 BFGS: 1171 14:43:22 -2237.139340 5.6729 BFGS: 1172 14:43:23 -2237.334893 5.4011 BFGS: 1173 14:43:23 -2237.451117 5.2796 BFGS: 1174 14:43:24 -2237.489294 5.2989 BFGS: 1175 14:43:24 -2237.504737 5.5919 BFGS: 1176 14:43:24 -2237.509129 5.8082 BFGS: 1177 14:43:25 -2237.510503 5.9678 BFGS: 1178 14:43:26 -2237.511198 6.0676 BFGS: 1179 14:43:26 -2237.511579 6.1497 BFGS: 1180 14:43:26 -2237.512015 6.2344 BFGS: 1181 14:43:27 -2237.512745 6.3272 BFGS: 1182 14:43:28 -2237.514802 6.4960 BFGS: 1183 14:43:29 -2237.519657 6.7281 BFGS: 1184 14:43:29 -2237.532876 7.1171 BFGS: 1185 14:43:29 -2237.565491 7.6559 BFGS: 1186 14:43:30 -2237.650404 8.4279 BFGS: 1187 14:43:32 -2237.851179 9.2402 BFGS: 1188 14:43:32 -2238.259967 9.3717 BFGS: 1189 14:43:33 -2238.759018 7.9346 BFGS: 1190 14:43:34 -2239.347682 4.4752 BFGS: 1191 14:43:34 -2239.681610 2.2605 BFGS: 1192 14:43:35 -2239.726909 0.9625 BFGS: 1193 14:43:36 -2239.733156 1.0243 BFGS: 1194 14:43:37 -2239.733738 1.0150 BFGS: 1195 14:43:37 -2239.733870 1.0061 BFGS: 1196 14:43:38 -2239.733894 0.9917 BFGS: 1197 14:43:39 -2239.733909 0.9812 BFGS: 1198 14:43:40 -2239.733915 0.9768 BFGS: 1199 14:43:41 -2239.733920 0.9724 BFGS: 1200 14:43:42 -2239.733922 0.9719 BFGS: 1201 14:43:43 -2239.733923 0.9707 BFGS: 1202 14:43:44 -2239.733924 0.9706 BFGS: 1203 14:43:44 -2239.733924 0.9700 BFGS: 1204 14:43:45 -2239.733924 0.9699 BFGS: 1205 14:43:46 -2239.733924 0.9694 BFGS: 1206 14:43:46 -2239.733924 0.9693 BFGS: 1207 14:43:47 -2239.733925 0.9686 BFGS: 1208 14:43:48 -2239.733926 0.9680 BFGS: 1209 14:43:49 -2239.733929 0.9668 BFGS: 1210 14:43:49 -2239.733936 0.9654 BFGS: 1211 14:43:50 -2239.733957 0.9629 BFGS: 1212 14:43:51 -2239.734008 0.9597 BFGS: 1213 14:43:52 -2239.734148 0.9545 BFGS: 1214 14:43:52 -2239.734506 0.9479 BFGS: 1215 14:43:53 -2239.735459 0.9391 BFGS: 1216 14:43:54 -2239.737933 0.9310 BFGS: 1217 14:43:54 -2239.744509 0.9794 BFGS: 1218 14:43:55 -2239.762555 1.6943 BFGS: 1219 14:43:55 -2239.828186 3.4281 BFGS: 1220 14:43:56 -2239.902107 4.7571 BFGS: 1221 14:43:56 -2238.417621 12.1603 BFGS: 1222 14:43:57 -2239.946742 6.2226 BFGS: 1223 14:43:58 -2240.281067 5.6289 BFGS: 1224 14:43:59 -2240.481786 5.0605 BFGS: 1225 14:44:00 -2240.665505 4.1966 BFGS: 1226 14:44:00 -2240.856615 3.1245 BFGS: 1227 14:44:01 -2241.050966 2.5256 BFGS: 1228 14:44:02 -2241.212926 2.6677 BFGS: 1229 14:44:03 -2241.358541 2.7169 BFGS: 1230 14:44:04 -2241.451616 4.5255 BFGS: 1231 14:44:04 -2241.531445 5.0790 BFGS: 1232 14:44:05 -2241.670402 5.3007 BFGS: 1233 14:44:06 -2241.939921 5.2940 BFGS: 1234 14:44:06 -2242.157726 5.4418 BFGS: 1235 14:44:07 -2242.327239 6.6248 BFGS: 1236 14:44:07 -2242.466874 8.1903 BFGS: 1237 14:44:08 -2242.540818 9.9048 BFGS: 1238 14:44:09 -2242.585903 11.0636 BFGS: 1239 14:44:10 -2242.613863 11.2436 BFGS: 1240 14:44:10 -2242.636200 11.7582 BFGS: 1241 14:44:12 -2242.662040 12.4139 BFGS: 1242 14:44:12 -2242.691996 13.3319 BFGS: 1243 14:44:13 -2242.730585 13.9575 BFGS: 1244 14:44:13 -2242.772652 14.3287 BFGS: 1245 14:44:14 -2242.814336 13.8233 BFGS: 1246 14:44:15 -2242.853181 12.9551 BFGS: 1247 14:44:15 -2242.887549 11.7431 BFGS: 1248 14:44:16 -2242.914793 10.7221 BFGS: 1249 14:44:17 -2242.928282 10.2271 BFGS: 1250 14:44:18 -2242.933271 10.2830 BFGS: 1251 14:44:19 -2242.935495 10.3016 BFGS: 1252 14:44:19 -2242.936715 10.3621 BFGS: 1253 14:44:19 -2242.937302 10.4064 BFGS: 1254 14:44:20 -2242.937706 10.3727 BFGS: 1255 14:44:20 -2242.938032 10.3523 BFGS: 1256 14:44:22 -2242.938198 10.3187 BFGS: 1257 14:44:22 -2242.938342 10.2968 BFGS: 1258 14:44:24 -2242.938404 10.2928 BFGS: 1259 14:44:25 -2242.938442 10.3001 BFGS: 1260 14:44:26 -2242.938455 10.3049 BFGS: 1261 14:44:27 -2242.938473 10.3176 BFGS: 1262 14:44:27 -2242.938482 10.3209 BFGS: 1263 14:44:28 -2242.938536 10.3362 BFGS: 1264 14:44:28 -2242.938638 10.3515 BFGS: 1265 14:44:29 -2242.938933 10.3810 BFGS: 1266 14:44:29 -2242.939666 10.4254 BFGS: 1267 14:44:30 -2242.941614 10.5068 BFGS: 1268 14:44:31 -2242.946689 10.6552 BFGS: 1269 14:44:32 -2242.960265 10.9565 BFGS: 1270 14:44:33 -2242.997128 11.7076 BFGS: 1271 14:44:34 -2243.093402 13.0601 BFGS: 1272 14:44:35 -2243.312246 15.3068 BFGS: 1273 14:44:36 -2243.576717 16.8638 BFGS: 1274 14:44:36 -2243.962222 17.8954 BFGS: 1275 14:44:38 -2244.522232 18.4000 BFGS: 1276 14:44:38 -2245.276648 18.4907 BFGS: 1277 14:44:39 -2246.096166 18.3492 BFGS: 1278 14:44:40 -2247.166972 17.9115 BFGS: 1279 14:44:41 -2247.995363 18.0061 BFGS: 1280 14:44:42 -2249.000099 17.7139 BFGS: 1281 14:44:43 -2249.960658 17.5794 BFGS: 1282 14:44:44 -2250.965393 17.2722 BFGS: 1283 14:44:45 -2251.935428 17.1192 BFGS: 1284 14:44:45 -2252.916985 16.8736 BFGS: 1285 14:44:46 -2253.895670 16.6522 BFGS: 1286 14:44:46 -2254.875387 16.4231 BFGS: 1287 14:44:47 -2255.862497 16.1782 BFGS: 1288 14:44:48 -2256.853723 15.9135 BFGS: 1289 14:44:49 -2257.862514 15.6061 BFGS: 1290 14:44:50 -2258.879093 15.6558 BFGS: 1291 14:44:51 -2259.932722 16.5208 BFGS: 1292 14:44:51 -2260.978395 17.3537 BFGS: 1293 14:44:52 -2262.080751 18.2554 BFGS: 1294 14:44:53 -2263.166849 19.0471 BFGS: 1295 14:44:53 -2264.345151 19.7600 BFGS: 1296 14:44:54 -2265.478383 20.4523 BFGS: 1297 14:44:56 -2266.744853 21.0117 BFGS: 1298 14:44:56 -2267.898716 21.4542 BFGS: 1299 14:44:57 -2269.227926 21.9877 BFGS: 1300 14:44:58 -2270.406376 22.0833 BFGS: 1301 14:44:58 -2271.726269 22.2458 BFGS: 1302 14:44:59 -2272.881309 21.9281 BFGS: 1303 14:45:00 -2274.072499 21.5727 BFGS: 1304 14:45:00 -2275.035453 21.9415 BFGS: 1305 14:45:01 -2275.931704 22.6285 BFGS: 1306 14:45:01 -2276.608598 24.3212 BFGS: 1307 14:45:02 -2277.184270 24.8086 BFGS: 1308 14:45:03 -2277.699466 25.8241 BFGS: 1309 14:45:04 -2278.170146 26.0903 BFGS: 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-2296.996248 5.8151 BFGS: 1335 14:45:26 -2297.450010 3.1097 BFGS: 1336 14:45:27 -2297.609015 1.4406 BFGS: 1337 14:45:28 -2297.642910 1.4457 BFGS: 1338 14:45:28 -2297.671479 1.5525 BFGS: 1339 14:45:29 -2297.703000 1.6543 BFGS: 1340 14:45:30 -2297.737660 2.0525 BFGS: 1341 14:45:31 -2297.771325 2.2555 BFGS: 1342 14:45:32 -2297.802903 2.3055 BFGS: 1343 14:45:32 -2297.839431 2.2099 BFGS: 1344 14:45:33 -2297.901245 1.8074 BFGS: 1345 14:45:33 -2298.004941 1.8198 BFGS: 1346 14:45:35 -2298.128277 1.6098 BFGS: 1347 14:45:35 -2298.196134 0.8255 BFGS: 1348 14:45:36 -2298.213302 0.4917 BFGS: 1349 14:45:37 -2298.218150 0.2400 BFGS: 1350 14:45:37 -2298.220141 0.1450 BFGS: 1351 14:45:38 -2298.220410 0.0479 BFGS: 1352 14:45:39 -2298.220459 0.0191 BFGS: 1353 14:45:39 -2298.220467 0.0101 BFGS: 1354 14:45:40 -2298.220470 0.0095 BFGS: 1355 14:45:40 -2298.220472 0.0051 BFGS: 1356 14:45:41 -2298.220472 0.0022 BFGS: 1357 14:45:41 -2298.220472 0.0005 BFGS: 1358 14:45:42 -2298.220472 0.0002 BFGS: 1359 14:45:43 -2298.220472 0.0001 BFGS: 1360 14:45:44 -2298.220472 0.0000 BFGS: 1361 14:45:45 -2298.220472 0.0000 BFGS: 1362 14:45:46 -2298.220472 0.0000 BFGS: 1363 14:45:47 -2298.220472 0.0000 BFGS: 1364 14:45:47 -2298.220472 0.0000 BFGS: 1365 14:45:47 -2298.220472 0.0000 BFGS: 1366 14:45:48 -2298.220472 0.0000 BFGS: 1367 14:45:49 -2298.220472 0.0000 Minimization converged after 1367 steps. Maximum force component: 9.10933975217008e-09 eV/Angstrom Maximum stress component: 9.041369968668752e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[0.34139098 0.55760806 0.40860902] [0.65860902 0.05760806 0.09139098] [0.65860902 0.44239194 0.59139098] [0.34139098 0.94239194 0.90860902] [0.33268278 0.60477583 0.91731722] [0.66731722 0.10477583 0.58268278] [0.66731722 0.39522417 0.08268278] [0.33268278 0.89522417 0.41731722] [0.15238342 0.69756328 0.09761658] [0.84761658 0.19756328 0.40238342] [0.84761658 0.30243672 0.90238342] [0.15238342 0.80243672 0.59761658] [0.67243889 0.64245084 0.07756111] [0.32756111 0.14245084 0.42243889] [0.32756111 0.35754916 0.92243889] [0.67243889 0.85754916 0.57756111] [0.91964393 0.80464863 0.33035607] [0.08035607 0.30464863 0.16964393] [0.08035607 0.19535137 0.66964393] [0.91964393 0.69535137 0.83035607] [0.92116091 0.6480787 0.32883909] [0.07883909 0.1480787 0.17116091] [0.07883909 0.3519213 0.67116091] [0.92116091 0.8519213 0.82883909] [0.07645064 0.56043311 0.17354936] [0.92354936 0.06043311 0.32645064] [0.92354936 0.43956689 0.82645064] [0.07645064 0.93956689 0.67354936] [0.75828722 0.72566004 0.49171278] [0.24171278 0.22566004 0.00828722] [0.24171278 0.27433996 0.50828722] [0.75828722 0.77433996 0.99171278] [0.07704124 0.61122074 0.67295876] [0.92295876 0.11122074 0.82704124] [0.92295876 0.38877926 0.32704124] [0.07704124 0.88877926 0.17295876] [0.5049384 0.72510604 0.2450616 ] [0.4950616 0.22510604 0.2549384 ] [0.4950616 0.27489396 0.7549384 ] [0.5049384 0.77489396 0.7450616 ]] cellpar = Cell([[1.3534019088561209, -3.834251070918447e-15, 0.38953880248218914], [-1.6741479678606864e-14, 6.861036062494969, 1.2043165917300536e-14], [-0.07279485639468644, -6.259958471883449e-16, 5.344673983302998]]) forces = [[ 4.00635495e-09 -5.79143639e-09 4.98560396e-10] [-4.00635495e-09 -5.79143639e-09 -4.98560396e-10] [-4.00635495e-09 5.79143639e-09 -4.98560396e-10] [ 4.00635495e-09 5.79143639e-09 4.98560396e-10] [ 2.32502234e-10 -2.70868831e-09 -3.77184269e-09] [-2.32502234e-10 -2.70868831e-09 3.77184269e-09] [-2.32502234e-10 2.70868831e-09 3.77184269e-09] [ 2.32502234e-10 2.70868831e-09 -3.77184269e-09] [ 1.29461008e-09 3.98728182e-09 -1.63248664e-09] [-1.29461008e-09 3.98728182e-09 1.63248664e-09] [-1.29461008e-09 -3.98728182e-09 1.63248664e-09] [ 1.29461008e-09 -3.98728182e-09 -1.63248664e-09] [-2.99838973e-09 -4.93107563e-09 5.56547266e-09] [ 2.99838973e-09 -4.93107563e-09 -5.56547266e-09] [ 2.99838973e-09 4.93107563e-09 -5.56547266e-09] [-2.99838973e-09 4.93107563e-09 5.56547266e-09] [ 4.18212160e-09 2.72584271e-09 -5.92329149e-09] [-4.18212160e-09 2.72584271e-09 5.92329149e-09] [-4.18212160e-09 -2.72584271e-09 5.92329149e-09] [ 4.18212160e-09 -2.72584271e-09 -5.92329149e-09] [-2.35453597e-09 7.40504844e-09 -2.23822258e-09] [ 2.35453597e-09 7.40504844e-09 2.23822258e-09] [ 2.35453597e-09 -7.40504844e-09 2.23822258e-09] [-2.35453597e-09 -7.40504844e-09 -2.23822258e-09] [ 2.55387927e-09 2.37540940e-09 -3.62014955e-09] [-2.55387927e-09 2.37540940e-09 3.62014955e-09] [-2.55387927e-09 -2.37540940e-09 3.62014955e-09] [ 2.55387927e-09 -2.37540940e-09 -3.62014955e-09] [-9.11450410e-10 -5.41874659e-09 5.99136257e-09] [ 9.11450410e-10 -5.41874659e-09 -5.99136257e-09] [ 9.11450410e-10 5.41874659e-09 -5.99136257e-09] [-9.11450410e-10 5.41874659e-09 5.99136257e-09] [-3.44535820e-09 3.60454986e-09 -1.83803577e-09] [ 3.44535820e-09 3.60454986e-09 1.83803577e-09] [ 3.44535820e-09 -3.60454986e-09 1.83803577e-09] [-3.44535820e-09 -3.60454986e-09 -1.83803577e-09] [ 3.65190164e-09 -7.35942517e-09 9.10933975e-09] [-3.65190164e-09 -7.35942517e-09 -9.10933975e-09] [-3.65190164e-09 7.35942517e-09 -9.10933975e-09] [ 3.65190164e-09 7.35942517e-09 9.10933975e-09]] stress = [ 3.25842365e-10 -6.73808602e-10 9.04136997e-10 -2.72480740e-24 -5.45944412e-10 -2.25041556e-25] energy per atom = -57.4555118059122 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C2_mP40_14_2e_4e_4e, while relaxed is AB2C2_oP40_62_2c_4c_4c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.