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 14:33:28 -290.996276 16.7348 BFGS: 1 14:33:28 -293.403179 15.9921 BFGS: 2 14:33:28 -295.735543 15.7947 BFGS: 3 14:33:28 -297.953629 14.9113 BFGS: 4 14:33:28 -300.155016 14.5844 BFGS: 5 14:33:28 -302.235924 13.7960 BFGS: 6 14:33:28 -304.238314 13.1771 BFGS: 7 14:33:28 -306.139179 12.3959 BFGS: 8 14:33:28 -307.915133 11.5729 BFGS: 9 14:33:28 -309.570792 10.6380 BFGS: 10 14:33:28 -311.076233 9.7108 BFGS: 11 14:33:28 -312.440228 8.5730 BFGS: 12 14:33:28 -313.629011 7.5690 BFGS: 13 14:33:28 -314.657875 6.3986 BFGS: 14 14:33:28 -315.495840 5.2528 BFGS: 15 14:33:28 -316.161369 3.9576 BFGS: 16 14:33:28 -316.609148 2.4008 BFGS: 17 14:33:29 -316.847873 1.1373 BFGS: 18 14:33:29 -316.885545 1.1409 BFGS: 19 14:33:29 -316.891403 0.6220 BFGS: 20 14:33:29 -316.895296 0.6135 BFGS: 21 14:33:29 -316.908744 0.5196 BFGS: 22 14:33:29 -316.938941 0.9190 BFGS: 23 14:33:29 -316.971005 1.4820 BFGS: 24 14:33:29 -317.003710 2.0415 BFGS: 25 14:33:29 -317.036285 2.5942 BFGS: 26 14:33:29 -317.068592 3.1369 BFGS: 27 14:33:29 -317.100323 3.6724 BFGS: 28 14:33:29 -317.131408 4.1957 BFGS: 29 14:33:29 -317.162669 4.6993 BFGS: 30 14:33:29 -317.195094 5.1803 BFGS: 31 14:33:29 -317.225143 5.6831 BFGS: 32 14:33:29 -317.255627 6.1763 BFGS: 33 14:33:29 -317.286448 6.6488 BFGS: 34 14:33:29 -317.318468 7.2425 BFGS: 35 14:33:29 -317.351722 7.8068 BFGS: 36 14:33:30 -317.387360 8.3702 BFGS: 37 14:33:30 -317.426742 8.9501 BFGS: 38 14:33:30 -317.469996 9.5063 BFGS: 39 14:33:30 -317.518383 10.0620 BFGS: 40 14:33:30 -317.571849 10.6014 BFGS: 41 14:33:30 -317.631333 11.1374 BFGS: 42 14:33:30 -317.696585 11.6612 BFGS: 43 14:33:30 -317.768141 12.1805 BFGS: 44 14:33:30 -317.845694 12.6908 BFGS: 45 14:33:30 -317.929473 13.1960 BFGS: 46 14:33:30 -318.019193 13.6941 BFGS: 47 14:33:30 -318.115322 14.1485 BFGS: 48 14:33:30 -318.209756 14.6877 BFGS: 49 14:33:30 -318.312833 15.1876 BFGS: 50 14:33:30 -318.425906 15.7150 BFGS: 51 14:33:30 -318.548355 16.2823 BFGS: 52 14:33:30 -318.678596 16.8337 BFGS: 53 14:33:30 -318.815370 17.3735 BFGS: 54 14:33:30 -318.956653 17.8864 BFGS: 55 14:33:30 -319.100305 18.3730 BFGS: 56 14:33:31 -319.243847 18.8262 BFGS: 57 14:33:31 -319.384863 19.2469 BFGS: 58 14:33:31 -319.520284 19.6262 BFGS: 59 14:33:31 -319.653499 20.0225 BFGS: 60 14:33:31 -319.794565 20.3569 BFGS: 61 14:33:31 -319.949181 20.6606 BFGS: 62 14:33:31 -320.122976 20.9011 BFGS: 63 14:33:31 -320.324401 21.1045 BFGS: 64 14:33:31 -320.545300 21.3146 BFGS: 65 14:33:31 -320.787306 21.4334 BFGS: 66 14:33:31 -321.054117 21.5430 BFGS: 67 14:33:31 -321.346194 21.5810 BFGS: 68 14:33:31 -321.666093 21.6032 BFGS: 69 14:33:31 -322.013853 21.5705 BFGS: 70 14:33:31 -322.391417 21.5253 BFGS: 71 14:33:31 -322.798429 21.4412 BFGS: 72 14:33:31 -323.236443 21.3522 BFGS: 73 14:33:31 -323.704679 21.2390 BFGS: 74 14:33:31 -324.204907 21.1285 BFGS: 75 14:33:31 -324.736689 20.9640 BFGS: 76 14:33:32 -325.302410 20.8798 BFGS: 77 14:33:32 -325.896190 20.7386 BFGS: 78 14:33:32 -326.524778 20.6573 BFGS: 79 14:33:32 -327.180171 20.5326 BFGS: 80 14:33:32 -327.873394 20.4643 BFGS: 81 14:33:32 -328.588398 20.3685 BFGS: 82 14:33:32 -329.354790 20.2873 BFGS: 83 14:33:32 -330.043862 24.4976 BFGS: 84 14:33:32 -330.931843 23.6958 BFGS: 85 14:33:32 -331.787689 23.4872 BFGS: 86 14:33:32 -332.549272 22.6869 BFGS: 87 14:33:32 -333.565665 21.9943 BFGS: 88 14:33:32 -333.814501 16.4793 BFGS: 89 14:33:32 -335.268055 17.2148 BFGS: 90 14:33:32 -336.585529 17.9138 BFGS: 91 14:33:32 -337.890035 18.6324 BFGS: 92 14:33:32 -339.191819 19.4137 BFGS: 93 14:33:32 -340.492122 20.2524 BFGS: 94 14:33:32 -341.777505 21.0790 BFGS: 95 14:33:33 -343.045253 23.2982 BFGS: 96 14:33:33 -344.293009 26.2246 BFGS: 97 14:33:33 -345.522163 29.3140 BFGS: 98 14:33:33 -346.728119 32.3741 BFGS: 99 14:33:33 -347.919383 35.7502 BFGS: 100 14:33:33 -349.080199 39.0056 BFGS: 101 14:33:33 -350.223336 42.5839 BFGS: 102 14:33:33 -351.331894 45.9821 BFGS: 103 14:33:33 -352.425436 49.8590 BFGS: 104 14:33:33 -353.474428 54.2859 BFGS: 105 14:33:33 -354.520023 59.6100 BFGS: 106 14:33:33 -355.515402 65.1777 BFGS: 107 14:33:33 -356.525035 70.5496 BFGS: 108 14:33:33 -357.470475 76.3850 BFGS: 109 14:33:33 -358.410019 81.7749 BFGS: 110 14:33:33 -359.308342 87.5561 BFGS: 111 14:33:33 -360.196269 92.8202 BFGS: 112 14:33:33 -361.052404 98.7248 BFGS: 113 14:33:34 -361.902719 103.5036 BFGS: 114 14:33:34 -362.719443 109.8625 BFGS: 115 14:33:34 -363.539355 113.8924 BFGS: 116 14:33:34 -364.325270 120.3639 BFGS: 117 14:33:34 -365.113412 124.6443 BFGS: 118 14:33:34 -365.887008 130.2003 BFGS: 119 14:33:34 -366.663175 134.8275 BFGS: 120 14:33:34 -367.425346 139.9407 BFGS: 121 14:33:34 -368.186177 144.4370 BFGS: 122 14:33:34 -368.939017 148.9675 BFGS: 123 14:33:34 -369.693873 153.2304 BFGS: 124 14:33:34 -370.445290 157.3745 BFGS: 125 14:33:34 -371.203526 161.3276 BFGS: 126 14:33:34 -371.958277 165.3328 BFGS: 127 14:33:34 -372.720548 168.9325 BFGS: 128 14:33:34 -373.478234 172.6599 BFGS: 129 14:33:34 -374.246955 175.9127 BFGS: 130 14:33:34 -375.009164 179.3604 BFGS: 131 14:33:35 -375.783029 182.3430 BFGS: 132 14:33:35 -376.552553 185.4292 BFGS: 133 14:33:35 -377.330329 188.1998 BFGS: 134 14:33:35 -378.107625 190.9239 BFGS: 135 14:33:35 -378.889820 193.4615 BFGS: 136 14:33:35 -379.673170 195.8713 BFGS: 137 14:33:35 -380.459275 198.1390 BFGS: 138 14:33:35 -381.248567 200.3948 BFGS: 139 14:33:35 -382.038338 202.5107 BFGS: 140 14:33:35 -382.833072 204.5500 BFGS: 141 14:33:35 -383.629321 206.4907 BFGS: 142 14:33:35 -384.430645 208.2040 BFGS: 143 14:33:35 -385.238319 209.7173 BFGS: 144 14:33:35 -386.054751 211.2939 BFGS: 145 14:33:35 -386.881928 212.5533 BFGS: 146 14:33:35 -387.719426 214.0477 BFGS: 147 14:33:36 -388.571963 214.9612 BFGS: 148 14:33:36 -389.435552 216.5445 BFGS: 149 14:33:36 -390.323887 216.7410 BFGS: 150 14:33:36 -391.212843 219.9159 BFGS: 151 14:33:36 -392.061298 227.4645 BFGS: 152 14:33:36 -393.029035 226.7368 BFGS: 153 14:33:36 -393.973185 228.7511 BFGS: 154 14:33:36 -394.986234 227.2534 BFGS: 155 14:33:36 -395.679349 193.9356 BFGS: 156 14:33:36 -396.937439 192.0843 BFGS: 157 14:33:36 -398.180715 195.3026 BFGS: 158 14:33:36 -399.452633 200.9419 BFGS: 159 14:33:36 -400.692173 203.5575 BFGS: 160 14:33:36 -401.913893 204.7547 BFGS: 161 14:33:36 -403.037275 207.6476 BFGS: 162 14:33:36 -404.412278 208.9574 BFGS: 163 14:33:36 -405.725560 208.9635 BFGS: 164 14:33:37 -407.384425 214.6691 BFGS: 165 14:33:37 -408.863093 217.0999 BFGS: 166 14:33:37 -410.290484 200.8799 BFGS: 167 14:33:37 -411.935525 201.2405 BFGS: 168 14:33:37 -413.396503 215.0515 BFGS: 169 14:33:37 -415.461889 211.8493 BFGS: 170 14:33:37 -417.510715 209.5046 BFGS: 171 14:33:37 -419.558120 213.2125 BFGS: 172 14:33:37 -421.404458 234.8050 BFGS: 173 14:33:37 -424.724934 214.7543 BFGS: 174 14:33:37 -427.539354 210.1651 BFGS: 175 14:33:37 -430.303347 206.6635 BFGS: 176 14:33:37 -433.062627 203.4720 BFGS: 177 14:33:37 -435.820113 200.3241 BFGS: 178 14:33:37 -438.571767 197.2810 BFGS: 179 14:33:38 -441.305896 194.1653 BFGS: 180 14:33:38 -444.024212 191.0845 BFGS: 181 14:33:38 -446.724718 187.9719 BFGS: 182 14:33:38 -449.406118 184.8133 BFGS: 183 14:33:38 -452.067721 181.6039 BFGS: 184 14:33:38 -454.709164 178.3421 BFGS: 185 14:33:38 -457.331871 175.0280 BFGS: 186 14:33:38 -459.932022 171.6271 BFGS: 187 14:33:38 -462.512002 168.2081 BFGS: 188 14:33:38 -465.072486 164.7048 BFGS: 189 14:33:38 -467.611338 161.1972 BFGS: 190 14:33:38 -470.129214 157.6505 BFGS: 191 14:33:38 -472.626097 154.0622 BFGS: 192 14:33:38 -475.101860 150.4340 BFGS: 193 14:33:38 -477.556341 150.1085 BFGS: 194 14:33:39 -479.989361 154.5506 BFGS: 195 14:33:39 -482.402421 158.9398 BFGS: 196 14:33:39 -484.798786 163.3727 BFGS: 197 14:33:39 -487.174535 167.7520 BFGS: 198 14:33:39 -489.524199 172.0221 BFGS: 199 14:33:39 -491.850022 176.2087 BFGS: 200 14:33:39 -494.153205 180.3151 BFGS: 201 14:33:39 -496.427824 184.2848 BFGS: 202 14:33:39 -498.681965 188.1897 BFGS: 203 14:33:39 -500.914558 192.0152 BFGS: 204 14:33:39 -503.124981 195.7505 BFGS: 205 14:33:39 -505.312889 199.3873 BFGS: 206 14:33:39 -507.478116 202.9188 BFGS: 207 14:33:39 -509.620612 206.3393 BFGS: 208 14:33:40 -511.740418 209.6442 BFGS: 209 14:33:40 -513.837857 212.8293 BFGS: 210 14:33:40 -515.908593 215.8296 BFGS: 211 14:33:40 -517.960401 218.7385 BFGS: 212 14:33:40 -519.986585 221.4887 BFGS: 213 14:33:40 -521.993211 224.1364 BFGS: 214 14:33:40 -523.980314 226.6685 BFGS: 215 14:33:40 -525.945437 229.0584 BFGS: 216 14:33:40 -527.891322 231.3331 BFGS: 217 14:33:40 -529.818045 233.4881 BFGS: 218 14:33:40 -531.725943 235.5222 BFGS: 219 14:33:40 -533.615700 237.4370 BFGS: 220 14:33:40 -535.490374 239.2970 BFGS: 221 14:33:41 -537.348889 240.9534 BFGS: 222 14:33:41 -539.195641 242.5139 BFGS: 223 14:33:41 -541.030847 243.9663 BFGS: 224 14:33:41 -542.858467 245.3670 BFGS: 225 14:33:41 -544.682379 246.6342 BFGS: 226 14:33:41 -546.503725 247.7816 BFGS: 227 14:33:41 -548.322197 248.8193 BFGS: 228 14:33:41 -550.139146 249.7403 BFGS: 229 14:33:41 -551.952605 250.4817 BFGS: 230 14:33:41 -553.765304 251.1044 BFGS: 231 14:33:41 -555.574965 251.5690 BFGS: 232 14:33:41 -557.379375 251.8387 BFGS: 233 14:33:41 -559.174712 251.8853 BFGS: 234 14:33:41 -560.960268 251.6047 BFGS: 235 14:33:42 -562.748049 251.2099 BFGS: 236 14:33:42 -564.537606 250.5030 BFGS: 237 14:33:42 -566.339027 249.6145 BFGS: 238 14:33:42 -568.141942 248.2559 BFGS: 239 14:33:42 -569.954667 246.4662 BFGS: 240 14:33:42 -571.778946 244.1904 BFGS: 241 14:33:42 -573.608530 241.4190 BFGS: 242 14:33:42 -575.428442 246.2084 BFGS: 243 14:33:42 -577.208517 255.9001 BFGS: 244 14:33:42 -578.900529 269.5334 BFGS: 245 14:33:42 -580.206612 284.2162 BFGS: 246 14:33:42 -581.566667 295.9100 BFGS: 247 14:33:42 -583.525803 299.9822 BFGS: 248 14:33:43 -586.491504 293.7917 BFGS: 249 14:33:43 -591.223241 270.0539 BFGS: 250 14:33:43 -598.962692 221.7132 BFGS: 251 14:33:43 -607.802302 166.7390 BFGS: 252 14:33:43 -614.586156 128.0929 BFGS: 253 14:33:43 -619.865460 96.5776 BFGS: 254 14:33:43 -623.536028 70.2409 BFGS: 255 14:33:43 -625.674355 47.7306 BFGS: 256 14:33:43 -626.348582 36.4318 BFGS: 257 14:33:43 -626.654703 31.3606 BFGS: 258 14:33:43 -626.918080 30.6722 BFGS: 259 14:33:43 -627.081655 32.7691 BFGS: 260 14:33:43 -627.149517 33.5813 BFGS: 261 14:33:44 -627.188406 37.0052 BFGS: 262 14:33:44 -627.214228 39.5826 BFGS: 263 14:33:44 -627.236471 41.5287 BFGS: 264 14:33:44 -627.260034 42.7702 BFGS: 265 14:33:44 -627.300523 43.7783 BFGS: 266 14:33:44 -627.380283 46.0884 BFGS: 267 14:33:44 -627.585312 51.7716 BFGS: 268 14:33:44 -628.044091 57.3355 BFGS: 269 14:33:44 -628.824506 59.1125 BFGS: 270 14:33:44 -630.081794 53.1203 BFGS: 271 14:33:44 -631.573956 34.7577 BFGS: 272 14:33:44 -632.352090 9.8674 BFGS: 273 14:33:45 -632.393788 5.1732 BFGS: 274 14:33:45 -632.404274 5.0645 BFGS: 275 14:33:45 -632.408465 5.1042 BFGS: 276 14:33:45 -632.410377 5.1785 BFGS: 277 14:33:45 -632.413418 5.5947 BFGS: 278 14:33:45 -632.415591 5.7451 BFGS: 279 14:33:45 -632.428230 6.8088 BFGS: 280 14:33:45 -632.454807 8.6923 BFGS: 281 14:33:45 -632.533178 12.2401 BFGS: 282 14:33:45 -632.661305 15.6053 BFGS: 283 14:33:45 -632.813293 18.1047 BFGS: 284 14:33:45 -632.983916 20.1317 BFGS: 285 14:33:46 -633.167535 21.8997 BFGS: 286 14:33:46 -633.359789 23.5310 BFGS: 287 14:33:46 -633.556979 25.1069 BFGS: 288 14:33:46 -633.755768 26.7003 BFGS: 289 14:33:46 -633.956789 28.2968 BFGS: 290 14:33:46 -634.160277 29.8974 BFGS: 291 14:33:46 -634.365428 31.5104 BFGS: 292 14:33:46 -634.573404 33.1751 BFGS: 293 14:33:46 -634.785812 34.7946 BFGS: 294 14:33:46 -635.001840 36.4173 BFGS: 295 14:33:46 -635.221909 38.0300 BFGS: 296 14:33:46 -635.446503 39.6347 BFGS: 297 14:33:46 -635.676246 41.2301 BFGS: 298 14:33:47 -635.911830 42.8139 BFGS: 299 14:33:47 -636.154000 44.3835 BFGS: 300 14:33:47 -636.403542 45.9363 BFGS: 301 14:33:47 -636.661283 47.4695 BFGS: 302 14:33:47 -636.928091 48.9804 BFGS: 303 14:33:47 -637.204867 50.4664 BFGS: 304 14:33:47 -637.492545 51.9249 BFGS: 305 14:33:47 -637.793759 53.3534 BFGS: 306 14:33:47 -638.109412 54.7203 BFGS: 307 14:33:47 -638.438808 56.0688 BFGS: 308 14:33:47 -638.783098 57.3858 BFGS: 309 14:33:48 -639.143930 58.6661 BFGS: 310 14:33:48 -639.522637 59.9103 BFGS: 311 14:33:48 -639.919642 61.1101 BFGS: 312 14:33:48 -640.336094 62.2655 BFGS: 313 14:33:48 -640.773178 63.3760 BFGS: 314 14:33:48 -641.232138 64.4404 BFGS: 315 14:33:48 -641.714276 65.4574 BFGS: 316 14:33:48 -642.220965 66.4257 BFGS: 317 14:33:48 -642.753662 67.3440 BFGS: 318 14:33:48 -643.313926 68.2109 BFGS: 319 14:33:48 -643.903443 69.0247 BFGS: 320 14:33:48 -644.524054 69.7838 BFGS: 321 14:33:49 -645.177791 70.4862 BFGS: 322 14:33:49 -645.866924 71.1297 BFGS: 323 14:33:49 -646.594030 71.7115 BFGS: 324 14:33:49 -647.362072 72.2285 BFGS: 325 14:33:49 -648.174516 72.6769 BFGS: 326 14:33:49 -649.037114 73.0520 BFGS: 327 14:33:49 -649.954683 73.3560 BFGS: 328 14:33:49 -650.933360 73.5653 BFGS: 329 14:33:49 -651.979599 73.6781 BFGS: 330 14:33:49 -653.104080 73.6849 BFGS: 331 14:33:49 -654.322600 73.6034 BFGS: 332 14:33:49 -655.655556 73.3594 BFGS: 333 14:33:50 -657.134165 72.9428 BFGS: 334 14:33:50 -658.806123 72.3154 BFGS: 335 14:33:50 -660.744324 71.4834 BFGS: 336 14:33:50 -663.084723 70.3661 BFGS: 337 14:33:50 -666.063515 68.8573 BFGS: 338 14:33:50 -670.116293 66.8529 BFGS: 339 14:33:50 -675.997940 64.0058 BFGS: 340 14:33:50 -684.599531 58.2913 BFGS: 341 14:33:50 -695.024389 42.4836 BFGS: 342 14:33:50 -700.920184 21.7425 BFGS: 343 14:33:50 -702.869402 19.8264 BFGS: 344 14:33:50 -704.621791 18.6693 BFGS: 345 14:33:51 -706.389577 18.9925 BFGS: 346 14:33:51 -708.163428 21.2044 BFGS: 347 14:33:51 -709.915436 22.2619 BFGS: 348 14:33:51 -711.596864 21.7580 BFGS: 349 14:33:51 -713.133303 19.2502 BFGS: 350 14:33:51 -714.432831 14.3533 BFGS: 351 14:33:51 -715.400239 10.7364 BFGS: 352 14:33:51 -715.987769 9.1642 BFGS: 353 14:33:51 -716.290911 9.0498 BFGS: 354 14:33:51 -716.574000 11.0782 BFGS: 355 14:33:51 -716.939256 11.2878 BFGS: 356 14:33:52 -717.343604 11.0417 BFGS: 357 14:33:52 -717.773497 10.9049 BFGS: 358 14:33:52 -718.221018 10.5043 BFGS: 359 14:33:52 -718.681878 11.7495 BFGS: 360 14:33:52 -719.152949 14.3088 BFGS: 361 14:33:52 -719.629487 16.8814 BFGS: 362 14:33:52 -720.107575 19.5014 BFGS: 363 14:33:52 -720.590391 22.2125 BFGS: 364 14:33:52 -721.079810 24.9685 BFGS: 365 14:33:52 -721.575266 27.8294 BFGS: 366 14:33:52 -722.076496 30.8022 BFGS: 367 14:33:53 -722.585509 33.8740 BFGS: 368 14:33:53 -723.103537 37.0547 BFGS: 369 14:33:53 -723.631829 40.3504 BFGS: 370 14:33:53 -724.171674 43.7665 BFGS: 371 14:33:53 -724.725467 47.3542 BFGS: 372 14:33:53 -725.295072 51.0291 BFGS: 373 14:33:53 -725.879459 54.8390 BFGS: 374 14:33:53 -726.480814 58.7255 BFGS: 375 14:33:53 -727.100894 62.7896 BFGS: 376 14:33:53 -727.738612 66.9827 BFGS: 377 14:33:53 -728.396311 71.2916 BFGS: 378 14:33:54 -729.075532 75.7367 BFGS: 379 14:33:54 -729.768867 80.2871 BFGS: 380 14:33:54 -730.473687 84.8508 BFGS: 381 14:33:54 -731.179121 89.3459 BFGS: 382 14:33:54 -731.882115 93.7705 BFGS: 383 14:33:54 -732.576564 98.1101 BFGS: 384 14:33:54 -733.254722 102.3246 BFGS: 385 14:33:54 -733.906347 106.3388 BFGS: 386 14:33:54 -734.523558 110.0742 BFGS: 387 14:33:54 -735.100932 113.4235 BFGS: 388 14:33:54 -735.639087 116.2336 BFGS: 389 14:33:55 -736.141596 118.4234 BFGS: 390 14:33:55 -736.624062 119.8587 BFGS: 391 14:33:55 -737.107371 120.4050 BFGS: 392 14:33:55 -737.610570 119.9756 BFGS: 393 14:33:55 -738.159072 118.4447 BFGS: 394 14:33:55 -738.778286 115.7014 BFGS: 395 14:33:55 -739.496857 111.5858 BFGS: 396 14:33:55 -740.352013 105.8617 BFGS: 397 14:33:55 -741.392557 98.0804 BFGS: 398 14:33:55 -742.709038 87.1880 BFGS: 399 14:33:55 -744.506503 70.6269 BFGS: 400 14:33:56 -747.446312 34.0961 BFGS: 401 14:33:56 -749.508046 28.9604 BFGS: 402 14:33:56 -750.528017 27.9193 BFGS: 403 14:33:56 -751.365325 26.5553 BFGS: 404 14:33:56 -752.078477 24.5297 BFGS: 405 14:33:56 -752.679841 22.3121 BFGS: 406 14:33:56 -753.169116 19.7330 BFGS: 407 14:33:56 -753.550788 17.0037 BFGS: 408 14:33:56 -753.828602 15.5055 BFGS: 409 14:33:56 -754.011371 17.1303 BFGS: 410 14:33:56 -754.115997 18.3096 BFGS: 411 14:33:57 -754.171457 18.1077 BFGS: 412 14:33:57 -754.366479 15.5782 BFGS: 413 14:33:57 -754.560937 10.6885 BFGS: 414 14:33:57 -754.697813 4.9656 BFGS: 415 14:33:57 -754.733795 2.1854 BFGS: 416 14:33:57 -754.737967 0.5745 BFGS: 417 14:33:57 -754.738348 0.1566 BFGS: 418 14:33:57 -754.738446 0.0710 BFGS: 419 14:33:57 -754.738462 0.0202 BFGS: 420 14:33:57 -754.738463 0.0024 BFGS: 421 14:33:57 -754.738463 0.0009 BFGS: 422 14:33:58 -754.738463 0.0001 BFGS: 423 14:33:58 -754.738463 0.0000 BFGS: 424 14:33:58 -754.738463 0.0000 BFGS: 425 14:33:58 -754.738463 0.0000 BFGS: 426 14:33:58 -754.738463 0.0000 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