element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 11:54:02 -290.996276 16.734783 BFGS: 1 11:54:03 -293.403179 15.992101 BFGS: 2 11:54:04 -295.735543 15.794738 BFGS: 3 11:54:05 -297.953629 14.911350 BFGS: 4 11:54:06 -300.155016 14.584354 BFGS: 5 11:54:07 -302.235924 13.795967 BFGS: 6 11:54:08 -304.238314 13.177115 BFGS: 7 11:54:09 -306.139179 12.395921 BFGS: 8 11:54:11 -307.915133 11.572864 BFGS: 9 11:54:12 -309.570792 10.638026 BFGS: 10 11:54:13 -311.076233 9.710830 BFGS: 11 11:54:14 -312.440228 8.572954 BFGS: 12 11:54:15 -313.629011 7.568970 BFGS: 13 11:54:16 -314.657875 6.398551 BFGS: 14 11:54:17 -315.495840 5.252812 BFGS: 15 11:54:18 -316.161369 3.957644 BFGS: 16 11:54:19 -316.609148 2.400799 BFGS: 17 11:54:21 -316.847873 1.137289 BFGS: 18 11:54:22 -316.885545 1.140949 BFGS: 19 11:54:23 -316.891403 0.621973 BFGS: 20 11:54:24 -316.895296 0.613479 BFGS: 21 11:54:25 -316.908744 0.519603 BFGS: 22 11:54:26 -316.938941 0.918973 BFGS: 23 11:54:26 -316.971005 1.482009 BFGS: 24 11:54:27 -317.003710 2.041529 BFGS: 25 11:54:28 -317.036285 2.594160 BFGS: 26 11:54:29 -317.068592 3.136912 BFGS: 27 11:54:30 -317.100323 3.672434 BFGS: 28 11:54:30 -317.131408 4.195664 BFGS: 29 11:54:31 -317.162669 4.699348 BFGS: 30 11:54:32 -317.195094 5.180300 BFGS: 31 11:54:33 -317.225143 5.683141 BFGS: 32 11:54:34 -317.255627 6.176263 BFGS: 33 11:54:35 -317.286448 6.648804 BFGS: 34 11:54:36 -317.318468 7.242456 BFGS: 35 11:54:38 -317.351722 7.806779 BFGS: 36 11:54:39 -317.387360 8.370231 BFGS: 37 11:54:40 -317.426742 8.950123 BFGS: 38 11:54:41 -317.469996 9.506309 BFGS: 39 11:54:42 -317.518383 10.062017 BFGS: 40 11:54:43 -317.571849 10.601382 BFGS: 41 11:54:44 -317.631333 11.137368 BFGS: 42 11:54:45 -317.696585 11.661242 BFGS: 43 11:54:46 -317.768141 12.180543 BFGS: 44 11:54:47 -317.845694 12.690825 BFGS: 45 11:54:48 -317.929473 13.196043 BFGS: 46 11:54:49 -318.019193 13.694060 BFGS: 47 11:54:50 -318.115322 14.148471 BFGS: 48 11:54:51 -318.209756 14.687656 BFGS: 49 11:54:52 -318.312833 15.187631 BFGS: 50 11:54:53 -318.425906 15.714984 BFGS: 51 11:54:54 -318.548355 16.282340 BFGS: 52 11:54:55 -318.678596 16.833721 BFGS: 53 11:54:56 -318.815370 17.373513 BFGS: 54 11:54:57 -318.956653 17.886398 BFGS: 55 11:54:59 -319.100305 18.373012 BFGS: 56 11:55:00 -319.243847 18.826171 BFGS: 57 11:55:01 -319.384863 19.246884 BFGS: 58 11:55:02 -319.520284 19.626221 BFGS: 59 11:55:03 -319.653499 20.022464 BFGS: 60 11:55:04 -319.794565 20.356941 BFGS: 61 11:55:05 -319.949181 20.660631 BFGS: 62 11:55:06 -320.122976 20.901050 BFGS: 63 11:55:07 -320.324401 21.104458 BFGS: 64 11:55:08 -320.545300 21.314601 BFGS: 65 11:55:09 -320.787306 21.433410 BFGS: 66 11:55:10 -321.054117 21.542983 BFGS: 67 11:55:11 -321.346194 21.580951 BFGS: 68 11:55:12 -321.666093 21.603160 BFGS: 69 11:55:14 -322.013853 21.570457 BFGS: 70 11:55:15 -322.391417 21.525256 BFGS: 71 11:55:16 -322.798429 21.441156 BFGS: 72 11:55:17 -323.236443 21.352250 BFGS: 73 11:55:18 -323.704679 21.238995 BFGS: 74 11:55:19 -324.204907 21.128480 BFGS: 75 11:55:20 -324.736689 20.963982 BFGS: 76 11:55:22 -325.302410 20.879799 BFGS: 77 11:55:23 -325.896190 20.738564 BFGS: 78 11:55:24 -326.524778 20.657270 BFGS: 79 11:55:25 -327.180171 20.532617 BFGS: 80 11:55:26 -327.873394 20.464284 BFGS: 81 11:55:27 -328.588398 20.368457 BFGS: 82 11:55:28 -329.354790 20.287310 BFGS: 83 11:55:29 -330.043862 24.497606 BFGS: 84 11:55:30 -330.931843 23.695774 BFGS: 85 11:55:31 -331.787689 23.487187 BFGS: 86 11:55:33 -332.549272 22.686913 BFGS: 87 11:55:34 -333.565665 21.994319 BFGS: 88 11:55:35 -333.814501 16.479272 BFGS: 89 11:55:37 -335.268055 17.214815 BFGS: 90 11:55:38 -336.585529 17.913793 BFGS: 91 11:55:39 -337.890035 18.632373 BFGS: 92 11:55:40 -339.191819 19.413745 BFGS: 93 11:55:42 -340.492122 20.252410 BFGS: 94 11:55:43 -341.777505 21.078991 BFGS: 95 11:55:44 -343.045253 23.298240 BFGS: 96 11:55:45 -344.293009 26.224597 BFGS: 97 11:55:47 -345.522163 29.314034 BFGS: 98 11:55:48 -346.728119 32.374136 BFGS: 99 11:55:49 -347.919383 35.750202 BFGS: 100 11:55:50 -349.080199 39.005565 BFGS: 101 11:55:51 -350.223336 42.583938 BFGS: 102 11:55:52 -351.331894 45.982054 BFGS: 103 11:55:54 -352.425436 49.859035 BFGS: 104 11:55:55 -353.474428 54.285854 BFGS: 105 11:55:56 -354.520023 59.610003 BFGS: 106 11:55:57 -355.515402 65.177679 BFGS: 107 11:55:58 -356.525035 70.549568 BFGS: 108 11:56:00 -357.470475 76.384995 BFGS: 109 11:56:01 -358.410019 81.774943 BFGS: 110 11:56:02 -359.308342 87.556054 BFGS: 111 11:56:04 -360.196269 92.820170 BFGS: 112 11:56:05 -361.052404 98.724797 BFGS: 113 11:56:06 -361.902719 103.503648 BFGS: 114 11:56:07 -362.719443 109.862487 BFGS: 115 11:56:09 -363.539355 113.892415 BFGS: 116 11:56:10 -364.325270 120.363913 BFGS: 117 11:56:11 -365.113412 124.644319 BFGS: 118 11:56:13 -365.887008 130.200330 BFGS: 119 11:56:14 -366.663175 134.827545 BFGS: 120 11:56:16 -367.425346 139.940720 BFGS: 121 11:56:17 -368.186177 144.437013 BFGS: 122 11:56:18 -368.939017 148.967528 BFGS: 123 11:56:19 -369.693873 153.230392 BFGS: 124 11:56:20 -370.445290 157.374515 BFGS: 125 11:56:21 -371.203526 161.327556 BFGS: 126 11:56:22 -371.958277 165.332799 BFGS: 127 11:56:23 -372.720548 168.932458 BFGS: 128 11:56:24 -373.478234 172.659938 BFGS: 129 11:56:25 -374.246955 175.912736 BFGS: 130 11:56:27 -375.009164 179.360397 BFGS: 131 11:56:28 -375.783029 182.342970 BFGS: 132 11:56:30 -376.552553 185.429216 BFGS: 133 11:56:31 -377.330329 188.199787 BFGS: 134 11:56:33 -378.107625 190.923897 BFGS: 135 11:56:34 -378.889820 193.461519 BFGS: 136 11:56:36 -379.673170 195.871270 BFGS: 137 11:56:37 -380.459275 198.138988 BFGS: 138 11:56:38 -381.248567 200.394760 BFGS: 139 11:56:39 -382.038338 202.510745 BFGS: 140 11:56:40 -382.833072 204.549974 BFGS: 141 11:56:42 -383.629321 206.490661 BFGS: 142 11:56:43 -384.430645 208.204031 BFGS: 143 11:56:45 -385.238319 209.717312 BFGS: 144 11:56:47 -386.054751 211.293855 BFGS: 145 11:56:48 -386.881928 212.553319 BFGS: 146 11:56:49 -387.719426 214.047725 BFGS: 147 11:56:50 -388.571963 214.961236 BFGS: 148 11:56:51 -389.435552 216.544535 BFGS: 149 11:56:52 -390.323887 216.740988 BFGS: 150 11:56:54 -391.212843 219.915899 BFGS: 151 11:56:55 -392.061298 227.464475 BFGS: 152 11:56:56 -393.029035 226.736793 BFGS: 153 11:56:57 -393.973185 228.751131 BFGS: 154 11:56:58 -394.986234 227.253382 BFGS: 155 11:56:59 -395.679349 193.935586 BFGS: 156 11:57:00 -396.937439 192.084344 BFGS: 157 11:57:02 -398.180715 195.302562 BFGS: 158 11:57:04 -399.452633 200.941907 BFGS: 159 11:57:05 -400.692173 203.557466 BFGS: 160 11:57:07 -401.913893 204.754726 BFGS: 161 11:57:08 -403.037275 207.647606 BFGS: 162 11:57:10 -404.412278 208.957372 BFGS: 163 11:57:11 -405.725560 208.963526 BFGS: 164 11:57:13 -407.384425 214.669084 BFGS: 165 11:57:14 -408.863093 217.099877 BFGS: 166 11:57:16 -410.290484 200.879875 BFGS: 167 11:57:17 -411.935525 201.240520 BFGS: 168 11:57:18 -413.396503 215.051527 BFGS: 169 11:57:20 -415.461889 211.849295 BFGS: 170 11:57:21 -417.510715 209.504621 BFGS: 171 11:57:23 -419.558120 213.212490 BFGS: 172 11:57:24 -421.404458 234.804997 BFGS: 173 11:57:25 -424.724934 214.754272 BFGS: 174 11:57:27 -427.539354 210.165128 BFGS: 175 11:57:28 -430.303347 206.663529 BFGS: 176 11:57:30 -433.062627 203.472015 BFGS: 177 11:57:31 -435.820113 200.324063 BFGS: 178 11:57:33 -438.571767 197.280951 BFGS: 179 11:57:34 -441.305896 194.165342 BFGS: 180 11:57:36 -444.024212 191.084462 BFGS: 181 11:57:37 -446.724718 187.971853 BFGS: 182 11:57:39 -449.406118 184.813334 BFGS: 183 11:57:40 -452.067721 181.603939 BFGS: 184 11:57:42 -454.709164 178.342122 BFGS: 185 11:57:43 -457.331871 175.028001 BFGS: 186 11:57:45 -459.932022 171.627131 BFGS: 187 11:57:46 -462.512002 168.208089 BFGS: 188 11:57:48 -465.072486 164.704817 BFGS: 189 11:57:50 -467.611338 161.197154 BFGS: 190 11:57:52 -470.129214 157.650477 BFGS: 191 11:57:53 -472.626097 154.062232 BFGS: 192 11:57:55 -475.101860 150.434034 BFGS: 193 11:57:56 -477.556341 150.108525 BFGS: 194 11:57:58 -479.989361 154.550602 BFGS: 195 11:57:59 -482.402421 158.939809 BFGS: 196 11:58:00 -484.798786 163.372650 BFGS: 197 11:58:01 -487.174535 167.751951 BFGS: 198 11:58:03 -489.524199 172.022087 BFGS: 199 11:58:04 -491.850022 176.208749 BFGS: 200 11:58:06 -494.153205 180.315089 BFGS: 201 11:58:07 -496.427824 184.284820 BFGS: 202 11:58:09 -498.681965 188.189677 BFGS: 203 11:58:10 -500.914558 192.015197 BFGS: 204 11:58:12 -503.124981 195.750548 BFGS: 205 11:58:14 -505.312889 199.387343 BFGS: 206 11:58:15 -507.478116 202.918818 BFGS: 207 11:58:17 -509.620612 206.339348 BFGS: 208 11:58:19 -511.740418 209.644182 BFGS: 209 11:58:21 -513.837857 212.829313 BFGS: 210 11:58:23 -515.908593 215.829602 BFGS: 211 11:58:25 -517.960401 218.738475 BFGS: 212 11:58:26 -519.986585 221.488721 BFGS: 213 11:58:28 -521.993211 224.136354 BFGS: 214 11:58:30 -523.980314 226.668540 BFGS: 215 11:58:32 -525.945437 229.058383 BFGS: 216 11:58:34 -527.891322 231.333110 BFGS: 217 11:58:36 -529.818045 233.488111 BFGS: 218 11:58:37 -531.725943 235.522238 BFGS: 219 11:58:39 -533.615700 237.436983 BFGS: 220 11:58:41 -535.490374 239.297046 BFGS: 221 11:58:43 -537.348889 240.953361 BFGS: 222 11:58:44 -539.195641 242.513878 BFGS: 223 11:58:46 -541.030847 243.966322 BFGS: 224 11:58:47 -542.858467 245.367022 BFGS: 225 11:58:49 -544.682379 246.634211 BFGS: 226 11:58:50 -546.503725 247.781575 BFGS: 227 11:58:52 -548.322197 248.819289 BFGS: 228 11:58:53 -550.139146 249.740328 BFGS: 229 11:58:55 -551.952605 250.481731 BFGS: 230 11:58:57 -553.765304 251.104435 BFGS: 231 11:58:58 -555.574965 251.568988 BFGS: 232 11:58:59 -557.379375 251.838732 BFGS: 233 11:59:00 -559.174712 251.885300 BFGS: 234 11:59:01 -560.960268 251.604702 BFGS: 235 11:59:03 -562.748049 251.209884 BFGS: 236 11:59:04 -564.537606 250.503011 BFGS: 237 11:59:06 -566.339027 249.614489 BFGS: 238 11:59:08 -568.141942 248.255887 BFGS: 239 11:59:10 -569.954667 246.466170 BFGS: 240 11:59:12 -571.778946 244.190415 BFGS: 241 11:59:13 -573.608530 241.419022 BFGS: 242 11:59:15 -575.428442 246.208412 BFGS: 243 11:59:17 -577.208517 255.900090 BFGS: 244 11:59:18 -578.900529 269.533429 BFGS: 245 11:59:20 -580.206612 284.216207 BFGS: 246 11:59:21 -581.566667 295.909950 BFGS: 247 11:59:23 -583.525803 299.982169 BFGS: 248 11:59:24 -586.491504 293.791710 BFGS: 249 11:59:26 -591.223241 270.053898 BFGS: 250 11:59:27 -598.962692 221.713244 BFGS: 251 11:59:29 -607.802302 166.738979 BFGS: 252 11:59:31 -614.586156 128.092881 BFGS: 253 11:59:33 -619.865460 96.577587 BFGS: 254 11:59:35 -623.536028 70.240867 BFGS: 255 11:59:37 -625.674355 47.730556 BFGS: 256 11:59:38 -626.348582 36.431837 BFGS: 257 11:59:40 -626.654703 31.360571 BFGS: 258 11:59:42 -626.918080 30.672243 BFGS: 259 11:59:44 -627.081655 32.769106 BFGS: 260 11:59:46 -627.149517 33.581263 BFGS: 261 11:59:47 -627.188406 37.005228 BFGS: 262 11:59:48 -627.214228 39.582573 BFGS: 263 11:59:50 -627.236471 41.528678 BFGS: 264 11:59:51 -627.260034 42.770247 BFGS: 265 11:59:53 -627.300523 43.778313 BFGS: 266 11:59:55 -627.380283 46.088359 BFGS: 267 11:59:57 -627.585312 51.771565 BFGS: 268 11:59:58 -628.044091 57.335508 BFGS: 269 12:00:00 -628.824506 59.112528 BFGS: 270 12:00:02 -630.081794 53.120300 BFGS: 271 12:00:04 -631.573956 34.757714 BFGS: 272 12:00:06 -632.352090 9.867364 BFGS: 273 12:00:08 -632.393788 5.173175 BFGS: 274 12:00:10 -632.404274 5.064462 BFGS: 275 12:00:11 -632.408465 5.104186 BFGS: 276 12:00:13 -632.410377 5.178488 BFGS: 277 12:00:15 -632.413418 5.594664 BFGS: 278 12:00:16 -632.415591 5.745054 BFGS: 279 12:00:18 -632.428230 6.808800 BFGS: 280 12:00:20 -632.454807 8.692259 BFGS: 281 12:00:21 -632.533178 12.240055 BFGS: 282 12:00:23 -632.661305 15.605297 BFGS: 283 12:00:25 -632.813293 18.104715 BFGS: 284 12:00:26 -632.983916 20.131668 BFGS: 285 12:00:28 -633.167535 21.899681 BFGS: 286 12:00:30 -633.359789 23.530960 BFGS: 287 12:00:32 -633.556979 25.106904 BFGS: 288 12:00:34 -633.755768 26.700278 BFGS: 289 12:00:36 -633.956789 28.296829 BFGS: 290 12:00:37 -634.160277 29.897360 BFGS: 291 12:00:39 -634.365428 31.510414 BFGS: 292 12:00:40 -634.573404 33.175083 BFGS: 293 12:00:42 -634.785812 34.794616 BFGS: 294 12:00:44 -635.001840 36.417285 BFGS: 295 12:00:46 -635.221909 38.029972 BFGS: 296 12:00:47 -635.446503 39.634657 BFGS: 297 12:00:49 -635.676246 41.230060 BFGS: 298 12:00:51 -635.911830 42.813889 BFGS: 299 12:00:53 -636.154000 44.383546 BFGS: 300 12:00:56 -636.403542 45.936332 BFGS: 301 12:00:58 -636.661283 47.469528 BFGS: 302 12:01:00 -636.928091 48.980438 BFGS: 303 12:01:02 -637.204867 50.466420 BFGS: 304 12:01:04 -637.492545 51.924909 BFGS: 305 12:01:05 -637.793759 53.353440 BFGS: 306 12:01:07 -638.109412 54.720252 BFGS: 307 12:01:09 -638.438808 56.068804 BFGS: 308 12:01:11 -638.783098 57.385781 BFGS: 309 12:01:13 -639.143930 58.666139 BFGS: 310 12:01:15 -639.522637 59.910317 BFGS: 311 12:01:17 -639.919642 61.110056 BFGS: 312 12:01:18 -640.336094 62.265546 BFGS: 313 12:01:20 -640.773178 63.376043 BFGS: 314 12:01:22 -641.232138 64.440417 BFGS: 315 12:01:24 -641.714276 65.457420 BFGS: 316 12:01:26 -642.220965 66.425748 BFGS: 317 12:01:27 -642.753662 67.344048 BFGS: 318 12:01:29 -643.313926 68.210889 BFGS: 319 12:01:31 -643.903443 69.024719 BFGS: 320 12:01:33 -644.524054 69.783817 BFGS: 321 12:01:34 -645.177791 70.486226 BFGS: 322 12:01:36 -645.866924 71.129678 BFGS: 323 12:01:38 -646.594030 71.711507 BFGS: 324 12:01:40 -647.362072 72.228528 BFGS: 325 12:01:41 -648.174516 72.676903 BFGS: 326 12:01:43 -649.037114 73.051962 BFGS: 327 12:01:45 -649.954683 73.355992 BFGS: 328 12:01:46 -650.933360 73.565264 BFGS: 329 12:01:48 -651.979599 73.678092 BFGS: 330 12:01:50 -653.104080 73.684885 BFGS: 331 12:01:51 -654.322600 73.603392 BFGS: 332 12:01:53 -655.655556 73.359403 BFGS: 333 12:01:55 -657.134165 72.942786 BFGS: 334 12:01:57 -658.806123 72.315432 BFGS: 335 12:01:59 -660.744324 71.483393 BFGS: 336 12:02:01 -663.084723 70.366069 BFGS: 337 12:02:03 -666.063515 68.857329 BFGS: 338 12:02:05 -670.116293 66.852896 BFGS: 339 12:02:06 -675.997940 64.005787 BFGS: 340 12:02:08 -684.599531 58.291329 BFGS: 341 12:02:10 -695.024389 42.483627 BFGS: 342 12:02:12 -700.920184 21.742516 BFGS: 343 12:02:14 -702.869402 19.826441 BFGS: 344 12:02:16 -704.621791 18.669340 BFGS: 345 12:02:17 -706.389577 18.992494 BFGS: 346 12:02:19 -708.163428 21.204387 BFGS: 347 12:02:21 -709.915436 22.261902 BFGS: 348 12:02:23 -711.596864 21.757982 BFGS: 349 12:02:24 -713.133303 19.250190 BFGS: 350 12:02:26 -714.432831 14.353341 BFGS: 351 12:02:28 -715.400239 10.736421 BFGS: 352 12:02:29 -715.987769 9.164216 BFGS: 353 12:02:31 -716.290911 9.049779 BFGS: 354 12:02:32 -716.574000 11.078153 BFGS: 355 12:02:34 -716.939256 11.287839 BFGS: 356 12:02:36 -717.343604 11.041663 BFGS: 357 12:02:37 -717.773497 10.904851 BFGS: 358 12:02:39 -718.221018 10.504282 BFGS: 359 12:02:40 -718.681878 11.749456 BFGS: 360 12:02:42 -719.152949 14.308806 BFGS: 361 12:02:44 -719.629487 16.881420 BFGS: 362 12:02:46 -720.107575 19.501420 BFGS: 363 12:02:47 -720.590391 22.212541 BFGS: 364 12:02:49 -721.079810 24.968498 BFGS: 365 12:02:51 -721.575266 27.829385 BFGS: 366 12:02:53 -722.076496 30.802160 BFGS: 367 12:02:54 -722.585509 33.873959 BFGS: 368 12:02:56 -723.103537 37.054720 BFGS: 369 12:02:58 -723.631829 40.350407 BFGS: 370 12:03:00 -724.171674 43.766506 BFGS: 371 12:03:02 -724.725467 47.354160 BFGS: 372 12:03:03 -725.295072 51.029063 BFGS: 373 12:03:05 -725.879459 54.839011 BFGS: 374 12:03:07 -726.480814 58.725508 BFGS: 375 12:03:09 -727.100894 62.789577 BFGS: 376 12:03:11 -727.738612 66.982701 BFGS: 377 12:03:13 -728.396311 71.291599 BFGS: 378 12:03:15 -729.075532 75.736704 BFGS: 379 12:03:17 -729.768867 80.287077 BFGS: 380 12:03:19 -730.473687 84.850798 BFGS: 381 12:03:21 -731.179121 89.345862 BFGS: 382 12:03:23 -731.882115 93.770463 BFGS: 383 12:03:25 -732.576564 98.110064 BFGS: 384 12:03:27 -733.254722 102.324562 BFGS: 385 12:03:29 -733.906347 106.338791 BFGS: 386 12:03:31 -734.523558 110.074201 BFGS: 387 12:03:34 -735.100932 113.423534 BFGS: 388 12:03:36 -735.639087 116.233622 BFGS: 389 12:03:38 -736.141596 118.423424 BFGS: 390 12:03:39 -736.624062 119.858671 BFGS: 391 12:03:41 -737.107371 120.405004 BFGS: 392 12:03:43 -737.610570 119.975580 BFGS: 393 12:03:45 -738.159072 118.444695 BFGS: 394 12:03:47 -738.778286 115.701376 BFGS: 395 12:03:49 -739.496857 111.585798 BFGS: 396 12:03:51 -740.352013 105.861653 BFGS: 397 12:03:53 -741.392557 98.080389 BFGS: 398 12:03:55 -742.709038 87.187972 BFGS: 399 12:03:57 -744.506503 70.626928 BFGS: 400 12:03:59 -747.446312 34.096118 BFGS: 401 12:04:01 -749.508046 28.960420 BFGS: 402 12:04:03 -750.528017 27.919286 BFGS: 403 12:04:05 -751.365325 26.555282 BFGS: 404 12:04:07 -752.078477 24.529704 BFGS: 405 12:04:09 -752.679841 22.312138 BFGS: 406 12:04:11 -753.169116 19.733029 BFGS: 407 12:04:13 -753.550788 17.003664 BFGS: 408 12:04:15 -753.828602 15.505476 BFGS: 409 12:04:17 -754.011371 17.130289 BFGS: 410 12:04:19 -754.115997 18.309578 BFGS: 411 12:04:21 -754.171457 18.107739 BFGS: 412 12:04:23 -754.366479 15.578159 BFGS: 413 12:04:25 -754.560937 10.688481 BFGS: 414 12:04:27 -754.697813 4.965604 BFGS: 415 12:04:29 -754.733795 2.185361 BFGS: 416 12:04:31 -754.737967 0.574517 BFGS: 417 12:04:33 -754.738348 0.156614 BFGS: 418 12:04:34 -754.738446 0.070988 BFGS: 419 12:04:36 -754.738462 0.020159 BFGS: 420 12:04:38 -754.738463 0.002361 BFGS: 421 12:04:40 -754.738463 0.000900 BFGS: 422 12:04:42 -754.738463 0.000139 BFGS: 423 12:04:44 -754.738463 0.000015 BFGS: 424 12:04:46 -754.738463 0.000000 BFGS: 425 12:04:47 -754.738463 0.000000 BFGS: 426 12:04:49 -754.738463 0.000000 Minimization converged after 426 steps. Maximum force component: 1.7917150870156948e-09 eV/Angstrom Maximum stress component: 5.847838207705955e-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'] basis = [[0.00000000e+00 0.00000000e+00 3.37745415e-02] [0.00000000e+00 0.00000000e+00 5.33774541e-01] [1.72288497e-30 0.00000000e+00 9.66225459e-01] [0.00000000e+00 0.00000000e+00 4.66225459e-01] [3.33333333e-01 6.66666667e-01 9.12206545e-02] [6.66666667e-01 3.33333333e-01 5.91220655e-01] [6.66666667e-01 3.33333333e-01 9.08779345e-01] [3.33333333e-01 6.66666667e-01 4.08779345e-01] [3.33333333e-01 6.66666667e-01 1.58770967e-01] [6.66666667e-01 3.33333333e-01 6.58770967e-01] [6.66666667e-01 3.33333333e-01 8.41229033e-01] [3.33333333e-01 6.66666667e-01 3.41229033e-01] [3.33333333e-01 6.66666667e-01 7.83777484e-01] [6.66666667e-01 3.33333333e-01 2.83777484e-01] [6.66666667e-01 3.33333333e-01 2.16222516e-01] [3.33333333e-01 6.66666667e-01 7.16222516e-01]] cellpar = Cell([[1.472237408656913, -1.777225833688354e-16, -5.182035896513937e-15], [-0.7361187043284565, 1.274994996298681, 4.825277037113764e-15], [-3.899802318749307e-14, 2.0725584896796218e-14, 21.19885975818693]]) forces = [[-2.59224887e-24 1.37765293e-24 1.40915594e-09] [-2.59241147e-24 1.37770926e-24 1.40915594e-09] [ 2.59227365e-24 -1.37763148e-24 -1.40915594e-09] [ 2.59241147e-24 -1.37770926e-24 -1.40915594e-09] [-3.29606508e-24 1.75171418e-24 1.79171509e-09] [-3.29608675e-24 1.75168735e-24 1.79171509e-09] [ 3.29611463e-24 -1.75169272e-24 -1.79171509e-09] [ 3.29613321e-24 -1.75175173e-24 -1.79171509e-09] [ 1.08443471e-24 -5.76314474e-25 -5.89485759e-10] [ 1.08447187e-24 -5.76335931e-25 -5.89485759e-10] [-1.08439135e-24 5.76378845e-25 5.89485759e-10] [-1.08442852e-24 5.76314474e-25 5.89485759e-10] [-3.07253829e-24 1.63297329e-24 1.67017493e-09] [-3.07243299e-24 1.63287673e-24 1.67017493e-09] [ 3.07256307e-24 -1.63293037e-24 -1.67017493e-09] [ 3.07239583e-24 -1.63289819e-24 -1.67017493e-09]] stress = [ 2.29429756e-11 2.29429756e-11 -5.84783821e-10 1.00232508e-24 -2.01613726e-24 -5.50021435e-26] energy per atom = -47.17115391480178 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0