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 16:49:32 -290.996276 16.734783 BFGS: 1 16:49:32 -293.403179 15.992101 BFGS: 2 16:49:32 -295.735543 15.794738 BFGS: 3 16:49:32 -297.953629 14.911350 BFGS: 4 16:49:32 -300.155016 14.584354 BFGS: 5 16:49:32 -302.235924 13.795967 BFGS: 6 16:49:32 -304.238314 13.177115 BFGS: 7 16:49:32 -306.139179 12.395921 BFGS: 8 16:49:32 -307.915133 11.572864 BFGS: 9 16:49:32 -309.570792 10.638026 BFGS: 10 16:49:32 -311.076233 9.710830 BFGS: 11 16:49:32 -312.440228 8.572954 BFGS: 12 16:49:32 -313.629011 7.568970 BFGS: 13 16:49:32 -314.657875 6.398551 BFGS: 14 16:49:32 -315.495840 5.252812 BFGS: 15 16:49:32 -316.161369 3.957644 BFGS: 16 16:49:32 -316.609148 2.400799 BFGS: 17 16:49:32 -316.847873 1.137289 BFGS: 18 16:49:33 -316.885545 1.140949 BFGS: 19 16:49:33 -316.891403 0.621973 BFGS: 20 16:49:33 -316.895296 0.613479 BFGS: 21 16:49:33 -316.908744 0.519603 BFGS: 22 16:49:33 -316.938941 0.918973 BFGS: 23 16:49:33 -316.971005 1.482009 BFGS: 24 16:49:33 -317.003710 2.041529 BFGS: 25 16:49:33 -317.036285 2.594160 BFGS: 26 16:49:33 -317.068592 3.136912 BFGS: 27 16:49:33 -317.100323 3.672434 BFGS: 28 16:49:33 -317.131408 4.195664 BFGS: 29 16:49:33 -317.162669 4.699348 BFGS: 30 16:49:33 -317.195094 5.180300 BFGS: 31 16:49:33 -317.225143 5.683141 BFGS: 32 16:49:33 -317.255627 6.176263 BFGS: 33 16:49:33 -317.286448 6.648804 BFGS: 34 16:49:33 -317.318468 7.242456 BFGS: 35 16:49:33 -317.351722 7.806779 BFGS: 36 16:49:33 -317.387360 8.370231 BFGS: 37 16:49:33 -317.426742 8.950123 BFGS: 38 16:49:34 -317.469996 9.506309 BFGS: 39 16:49:34 -317.518383 10.062017 BFGS: 40 16:49:34 -317.571849 10.601382 BFGS: 41 16:49:34 -317.631333 11.137368 BFGS: 42 16:49:34 -317.696585 11.661242 BFGS: 43 16:49:34 -317.768141 12.180543 BFGS: 44 16:49:34 -317.845694 12.690825 BFGS: 45 16:49:34 -317.929473 13.196043 BFGS: 46 16:49:34 -318.019193 13.694060 BFGS: 47 16:49:34 -318.115322 14.148471 BFGS: 48 16:49:34 -318.209756 14.687656 BFGS: 49 16:49:34 -318.312833 15.187631 BFGS: 50 16:49:34 -318.425906 15.714984 BFGS: 51 16:49:34 -318.548355 16.282340 BFGS: 52 16:49:34 -318.678596 16.833721 BFGS: 53 16:49:34 -318.815370 17.373513 BFGS: 54 16:49:34 -318.956653 17.886398 BFGS: 55 16:49:34 -319.100305 18.373012 BFGS: 56 16:49:34 -319.243847 18.826171 BFGS: 57 16:49:34 -319.384863 19.246884 BFGS: 58 16:49:34 -319.520284 19.626221 BFGS: 59 16:49:35 -319.653499 20.022464 BFGS: 60 16:49:35 -319.794565 20.356941 BFGS: 61 16:49:35 -319.949181 20.660631 BFGS: 62 16:49:35 -320.122976 20.901050 BFGS: 63 16:49:35 -320.324401 21.104458 BFGS: 64 16:49:35 -320.545300 21.314601 BFGS: 65 16:49:35 -320.787306 21.433410 BFGS: 66 16:49:35 -321.054117 21.542983 BFGS: 67 16:49:35 -321.346194 21.580951 BFGS: 68 16:49:35 -321.666093 21.603160 BFGS: 69 16:49:35 -322.013853 21.570457 BFGS: 70 16:49:35 -322.391417 21.525257 BFGS: 71 16:49:35 -322.798429 21.441156 BFGS: 72 16:49:35 -323.236443 21.352250 BFGS: 73 16:49:35 -323.704679 21.238995 BFGS: 74 16:49:35 -324.204907 21.128480 BFGS: 75 16:49:35 -324.736689 20.963982 BFGS: 76 16:49:35 -325.302410 20.879799 BFGS: 77 16:49:35 -325.896190 20.738564 BFGS: 78 16:49:35 -326.524778 20.657270 BFGS: 79 16:49:36 -327.180171 20.532617 BFGS: 80 16:49:36 -327.873394 20.464284 BFGS: 81 16:49:36 -328.588398 20.368457 BFGS: 82 16:49:36 -329.354790 20.287310 BFGS: 83 16:49:36 -330.043862 24.497620 BFGS: 84 16:49:36 -330.931842 23.695789 BFGS: 85 16:49:36 -331.787689 23.487199 BFGS: 86 16:49:36 -332.549274 22.686948 BFGS: 87 16:49:36 -333.565667 21.994372 BFGS: 88 16:49:36 -333.814217 16.478873 BFGS: 89 16:49:36 -335.267835 17.214374 BFGS: 90 16:49:36 -336.585351 17.913336 BFGS: 91 16:49:36 -337.889882 18.631872 BFGS: 92 16:49:36 -339.191691 19.413207 BFGS: 93 16:49:36 -340.492019 20.251823 BFGS: 94 16:49:36 -341.777424 21.078369 BFGS: 95 16:49:36 -343.045192 23.295678 BFGS: 96 16:49:36 -344.292965 26.222002 BFGS: 97 16:49:36 -345.522131 29.311408 BFGS: 98 16:49:37 -346.728094 32.371497 BFGS: 99 16:49:37 -347.919360 35.747555 BFGS: 100 16:49:37 -349.080171 39.002936 BFGS: 101 16:49:37 -350.223295 42.581306 BFGS: 102 16:49:37 -351.331834 45.979473 BFGS: 103 16:49:37 -352.425347 49.856441 BFGS: 104 16:49:37 -353.474303 54.285637 BFGS: 105 16:49:37 -354.519849 59.610142 BFGS: 106 16:49:37 -355.515167 65.178163 BFGS: 107 16:49:37 -356.524737 70.550386 BFGS: 108 16:49:37 -357.470095 76.386182 BFGS: 109 16:49:37 -358.409553 81.776439 BFGS: 110 16:49:37 -359.307774 87.557838 BFGS: 111 16:49:37 -360.195591 92.822257 BFGS: 112 16:49:37 -361.051604 98.727053 BFGS: 113 16:49:37 -361.901786 103.506186 BFGS: 114 16:49:37 -362.718367 109.865123 BFGS: 115 16:49:37 -363.538128 113.895023 BFGS: 116 16:49:38 -364.323879 120.366904 BFGS: 117 16:49:38 -365.111850 124.647073 BFGS: 118 16:49:38 -365.885256 130.203223 BFGS: 119 16:49:38 -366.661232 134.830311 BFGS: 120 16:49:38 -367.423204 139.943376 BFGS: 121 16:49:38 -368.183831 144.439478 BFGS: 122 16:49:38 -368.936460 148.969725 BFGS: 123 16:49:38 -369.691099 153.232296 BFGS: 124 16:49:38 -370.442290 157.376026 BFGS: 125 16:49:38 -371.200295 161.328692 BFGS: 126 16:49:38 -371.954812 165.333417 BFGS: 127 16:49:38 -372.716842 168.932621 BFGS: 128 16:49:38 -373.474287 172.659473 BFGS: 129 16:49:38 -374.242761 175.911710 BFGS: 130 16:49:38 -375.004720 179.358737 BFGS: 131 16:49:38 -375.778333 182.340582 BFGS: 132 16:49:38 -376.547600 185.426210 BFGS: 133 16:49:38 -377.325119 188.195999 BFGS: 134 16:49:39 -378.102153 190.919418 BFGS: 135 16:49:39 -378.884085 193.456243 BFGS: 136 16:49:39 -379.667170 195.865251 BFGS: 137 16:49:39 -380.453001 198.132145 BFGS: 138 16:49:39 -381.242022 200.387157 BFGS: 139 16:49:39 -382.031515 202.502789 BFGS: 140 16:49:39 -382.825975 204.541533 BFGS: 141 16:49:39 -383.621949 206.482295 BFGS: 142 16:49:39 -384.422995 208.195454 BFGS: 143 16:49:39 -385.230371 209.709156 BFGS: 144 16:49:39 -386.046491 211.285144 BFGS: 145 16:49:39 -386.873337 212.545369 BFGS: 146 16:49:39 -387.710496 214.038397 BFGS: 147 16:49:39 -388.562662 214.954056 BFGS: 148 16:49:39 -389.425885 216.533019 BFGS: 149 16:49:39 -390.313759 216.740262 BFGS: 150 16:49:40 -391.202633 219.856527 BFGS: 151 16:49:40 -392.044600 227.919766 BFGS: 152 16:49:40 -393.013008 227.215713 BFGS: 153 16:49:40 -393.959579 229.074337 BFGS: 154 16:49:40 -394.963813 228.245725 BFGS: 155 16:49:40 -395.916003 232.211967 BFGS: 156 16:49:40 -396.847086 237.517001 BFGS: 157 16:49:40 -397.930379 236.604196 BFGS: 158 16:49:40 -398.974482 238.011679 BFGS: 159 16:49:40 -400.090273 237.254027 BFGS: 160 16:49:40 -401.181531 239.099210 BFGS: 161 16:49:40 -402.466975 226.210317 BFGS: 162 16:49:40 -403.652061 224.603813 BFGS: 163 16:49:40 -404.855003 225.964705 BFGS: 164 16:49:40 -406.113755 225.277403 BFGS: 165 16:49:40 -407.361312 227.093556 BFGS: 166 16:49:41 -408.746084 221.681465 BFGS: 167 16:49:41 -410.098473 218.932890 BFGS: 168 16:49:41 -411.431696 220.771648 BFGS: 169 16:49:41 -412.863995 217.933388 BFGS: 170 16:49:41 -414.298305 214.929292 BFGS: 171 16:49:41 -415.719009 210.570384 BFGS: 172 16:49:41 -417.017974 199.287169 BFGS: 173 16:49:41 -418.963709 228.428885 BFGS: 174 16:49:41 -420.829061 242.436659 BFGS: 175 16:49:41 -422.768971 251.824289 BFGS: 176 16:49:41 -424.745445 259.234084 BFGS: 177 16:49:41 -426.747177 265.813303 BFGS: 178 16:49:41 -428.756174 272.340459 BFGS: 179 16:49:41 -430.765280 278.798064 BFGS: 180 16:49:41 -432.774578 285.251751 BFGS: 181 16:49:42 -434.780304 291.741956 BFGS: 182 16:49:42 -436.784185 298.312439 BFGS: 183 16:49:42 -438.784309 304.928023 BFGS: 184 16:49:42 -440.779643 311.567163 BFGS: 185 16:49:42 -442.769580 318.215476 BFGS: 186 16:49:42 -444.752032 324.846147 BFGS: 187 16:49:42 -446.729271 331.470737 BFGS: 188 16:49:42 -448.700281 338.082308 BFGS: 189 16:49:42 -450.664912 344.670100 BFGS: 190 16:49:42 -452.622967 351.225815 BFGS: 191 16:49:42 -454.574312 357.741576 BFGS: 192 16:49:42 -456.518830 364.209787 BFGS: 193 16:49:42 -458.456418 370.622901 BFGS: 194 16:49:42 -460.386977 376.973333 BFGS: 195 16:49:42 -462.310891 383.253402 BFGS: 196 16:49:43 -464.226460 389.423406 BFGS: 197 16:49:43 -466.137221 395.586615 BFGS: 198 16:49:43 -468.040663 401.633277 BFGS: 199 16:49:43 -469.935050 407.559265 BFGS: 200 16:49:43 -471.821537 413.371654 BFGS: 201 16:49:43 -473.700729 419.085571 BFGS: 202 16:49:43 -475.576579 424.777930 BFGS: 203 16:49:43 -477.440822 430.202225 BFGS: 204 16:49:43 -479.299582 435.623734 BFGS: 205 16:49:43 -481.148393 440.820171 BFGS: 206 16:49:43 -482.988721 445.838110 BFGS: 207 16:49:43 -484.818523 450.628627 BFGS: 208 16:49:43 -486.639744 455.245281 BFGS: 209 16:49:43 -488.452100 459.677317 BFGS: 210 16:49:44 -490.255365 463.914950 BFGS: 211 16:49:44 -492.049318 467.949144 BFGS: 212 16:49:44 -493.833734 471.771298 BFGS: 213 16:49:44 -495.608385 475.373120 BFGS: 214 16:49:44 -497.373034 478.746583 BFGS: 215 16:49:44 -499.127435 481.883931 BFGS: 216 16:49:44 -500.871336 484.777699 BFGS: 217 16:49:44 -502.605441 487.477845 BFGS: 218 16:49:44 -504.324093 489.731193 BFGS: 219 16:49:44 -506.033750 491.793750 BFGS: 220 16:49:44 -507.732594 493.622506 BFGS: 221 16:49:44 -509.419881 495.192648 BFGS: 222 16:49:44 -511.097122 496.432950 BFGS: 223 16:49:44 -512.758848 497.282162 BFGS: 224 16:49:45 -514.404728 497.844503 BFGS: 225 16:49:45 -516.040141 498.217759 BFGS: 226 16:49:45 -517.663169 498.344934 BFGS: 227 16:49:45 -519.272971 498.198981 BFGS: 228 16:49:45 -520.869052 497.767686 BFGS: 229 16:49:45 -522.451045 497.046102 BFGS: 230 16:49:45 -524.018640 496.033079 BFGS: 231 16:49:45 -525.571553 494.729742 BFGS: 232 16:49:45 -527.109519 493.138844 BFGS: 233 16:49:45 -528.632291 491.264528 BFGS: 234 16:49:45 -530.139637 489.112258 BFGS: 235 16:49:45 -531.632601 486.688545 BFGS: 236 16:49:45 -533.107056 483.949235 BFGS: 237 16:49:45 -534.564411 480.849855 BFGS: 238 16:49:46 -536.007607 477.606865 BFGS: 239 16:49:46 -537.434590 474.170881 BFGS: 240 16:49:46 -538.849986 470.826303 BFGS: 241 16:49:46 -540.247020 467.152649 BFGS: 242 16:49:46 -541.626930 463.242515 BFGS: 243 16:49:46 -542.990173 459.150249 BFGS: 244 16:49:46 -544.336946 454.915922 BFGS: 245 16:49:46 -545.667394 450.575655 BFGS: 246 16:49:46 -546.981741 446.166591 BFGS: 247 16:49:46 -548.282008 441.696387 BFGS: 248 16:49:46 -549.564469 437.256550 BFGS: 249 16:49:46 -550.835656 432.900016 BFGS: 250 16:49:46 -552.094316 428.573712 BFGS: 251 16:49:47 -553.347225 424.424594 BFGS: 252 16:49:47 -554.600630 420.614225 BFGS: 253 16:49:47 -555.860386 417.199555 BFGS: 254 16:49:47 -557.133636 414.283723 BFGS: 255 16:49:47 -558.428482 412.017107 BFGS: 256 16:49:47 -559.753401 410.611170 BFGS: 257 16:49:47 -561.116501 410.365855 BFGS: 258 16:49:47 -562.520492 411.671356 BFGS: 259 16:49:47 -563.965443 415.225353 BFGS: 260 16:49:47 -565.437606 421.981552 BFGS: 261 16:49:47 -566.905088 433.364263 BFGS: 262 16:49:47 -568.321915 451.351011 BFGS: 263 16:49:47 -569.691289 477.334629 BFGS: 264 16:49:47 -571.301805 506.801620 BFGS: 265 16:49:48 -573.610880 523.152023 BFGS: 266 16:49:48 -576.992718 520.470977 BFGS: 267 16:49:48 -581.862469 492.690086 BFGS: 268 16:49:48 -588.853896 426.056687 BFGS: 269 16:49:48 -600.371088 290.339517 BFGS: 270 16:49:48 -614.575669 131.328264 BFGS: 271 16:49:48 -621.796334 45.962229 BFGS: 272 16:49:48 -623.558267 27.202796 BFGS: 273 16:49:48 -624.066086 25.197457 BFGS: 274 16:49:48 -624.213196 25.133828 BFGS: 275 16:49:48 -624.244527 25.265435 BFGS: 276 16:49:48 -624.264608 25.029341 BFGS: 277 16:49:49 -624.283156 24.756479 BFGS: 278 16:49:49 -624.358824 23.024595 BFGS: 279 16:49:49 -624.444338 23.939465 BFGS: 280 16:49:49 -624.931645 27.911319 BFGS: 281 16:49:49 -625.506092 27.448762 BFGS: 282 16:49:49 -626.420831 17.382768 BFGS: 283 16:49:49 -626.739439 2.806103 BFGS: 284 16:49:49 -626.762646 2.469415 BFGS: 285 16:49:49 -626.764489 2.561398 BFGS: 286 16:49:49 -626.765923 2.660880 BFGS: 287 16:49:49 -626.767119 2.699054 BFGS: 288 16:49:49 -626.774941 2.854254 BFGS: 289 16:49:50 -626.791257 3.074150 BFGS: 290 16:49:50 -626.842975 3.559278 BFGS: 291 16:49:50 -626.915778 3.956081 BFGS: 292 16:49:50 -626.999950 4.238723 BFGS: 293 16:49:50 -627.092259 4.564000 BFGS: 294 16:49:50 -627.189678 5.006200 BFGS: 295 16:49:50 -627.289439 5.433562 BFGS: 296 16:49:50 -627.399600 5.752979 BFGS: 297 16:49:50 -627.523769 5.993536 BFGS: 298 16:49:50 -627.661956 6.139065 BFGS: 299 16:49:50 -627.812465 6.203832 BFGS: 300 16:49:50 -627.973325 6.206614 BFGS: 301 16:49:51 -628.142841 6.163259 BFGS: 302 16:49:51 -628.319708 6.085908 BFGS: 303 16:49:51 -628.502965 5.983565 BFGS: 304 16:49:51 -628.691928 5.862867 BFGS: 305 16:49:51 -628.886116 5.808690 BFGS: 306 16:49:51 -629.085206 5.850202 BFGS: 307 16:49:51 -629.290021 5.911693 BFGS: 308 16:49:51 -629.500449 5.953402 BFGS: 309 16:49:51 -629.715265 5.995599 BFGS: 310 16:49:51 -629.934512 6.039096 BFGS: 311 16:49:51 -630.158264 6.084584 BFGS: 312 16:49:52 -630.386619 6.132444 BFGS: 313 16:49:52 -630.619689 6.182955 BFGS: 314 16:49:52 -630.857898 6.253022 BFGS: 315 16:49:52 -631.102231 6.311524 BFGS: 316 16:49:52 -631.351614 6.370634 BFGS: 317 16:49:52 -631.606533 6.441348 BFGS: 318 16:49:52 -631.867376 6.509149 BFGS: 319 16:49:52 -632.133973 6.580447 BFGS: 320 16:49:52 -632.406514 6.655788 BFGS: 321 16:49:52 -632.685204 6.735222 BFGS: 322 16:49:52 -632.970261 6.818862 BFGS: 323 16:49:52 -633.261913 6.906850 BFGS: 324 16:49:53 -633.560397 6.999335 BFGS: 325 16:49:53 -633.865961 7.096473 BFGS: 326 16:49:53 -634.178861 7.198424 BFGS: 327 16:49:53 -634.499536 7.323888 BFGS: 328 16:49:53 -634.830280 7.458032 BFGS: 329 16:49:53 -635.169810 7.576853 BFGS: 330 16:49:53 -635.518379 7.718889 BFGS: 331 16:49:53 -635.876479 7.852556 BFGS: 332 16:49:53 -636.244349 8.007007 BFGS: 333 16:49:53 -636.622275 8.149768 BFGS: 334 16:49:53 -637.010104 8.299568 BFGS: 335 16:49:53 -637.408207 8.455655 BFGS: 336 16:49:54 -637.816983 8.618395 BFGS: 337 16:49:54 -638.236844 8.788134 BFGS: 338 16:49:54 -638.668218 8.965181 BFGS: 339 16:49:54 -639.111552 9.149838 BFGS: 340 16:49:54 -639.567316 9.342412 BFGS: 341 16:49:54 -640.036002 9.543221 BFGS: 342 16:49:54 -640.518126 9.752600 BFGS: 343 16:49:54 -641.014233 9.970904 BFGS: 344 16:49:54 -641.524895 10.198505 BFGS: 345 16:49:54 -642.050718 10.435798 BFGS: 346 16:49:54 -642.592767 10.713271 BFGS: 347 16:49:54 -643.153022 10.975756 BFGS: 348 16:49:55 -643.731214 11.263211 BFGS: 349 16:49:55 -644.327722 11.545201 BFGS: 350 16:49:55 -644.943023 11.839622 BFGS: 351 16:49:55 -645.577979 12.146543 BFGS: 352 16:49:55 -646.233510 12.466557 BFGS: 353 16:49:55 -646.910597 12.800348 BFGS: 354 16:49:55 -647.610288 13.148635 BFGS: 355 16:49:55 -648.333703 13.512172 BFGS: 356 16:49:55 -649.082049 13.891756 BFGS: 357 16:49:55 -649.856671 14.282061 BFGS: 358 16:49:55 -650.659190 14.698674 BFGS: 359 16:49:55 -651.490817 15.133149 BFGS: 360 16:49:56 -652.353255 15.587025 BFGS: 361 16:49:56 -653.248337 16.061607 BFGS: 362 16:49:56 -654.178065 16.558176 BFGS: 363 16:49:56 -655.144640 17.078057 BFGS: 364 16:49:56 -656.151770 17.654024 BFGS: 365 16:49:56 -657.202257 18.234961 BFGS: 366 16:49:56 -658.299538 18.838967 BFGS: 367 16:49:56 -659.445436 19.460090 BFGS: 368 16:49:56 -660.644827 20.128055 BFGS: 369 16:49:56 -661.901296 20.834447 BFGS: 370 16:49:56 -663.220860 21.576172 BFGS: 371 16:49:56 -664.609903 22.356493 BFGS: 372 16:49:57 -666.076503 23.170972 BFGS: 373 16:49:57 -667.627021 24.025740 BFGS: 374 16:49:57 -669.271590 24.922700 BFGS: 375 16:49:57 -671.022422 25.862997 BFGS: 376 16:49:57 -672.894384 26.846609 BFGS: 377 16:49:57 -674.908198 27.914310 BFGS: 378 16:49:57 -677.090980 28.982566 BFGS: 379 16:49:57 -679.463575 30.075542 BFGS: 380 16:49:57 -682.057342 31.173216 BFGS: 381 16:49:57 -684.905485 32.243674 BFGS: 382 16:49:57 -688.031308 33.221619 BFGS: 383 16:49:57 -691.422200 34.018638 BFGS: 384 16:49:58 -694.980793 34.505953 BFGS: 385 16:49:58 -698.469201 34.562550 BFGS: 386 16:49:58 -701.588333 34.127813 BFGS: 387 16:49:58 -704.127736 33.281783 BFGS: 388 16:49:58 -706.106539 32.272081 BFGS: 389 16:49:58 -707.720146 31.275982 BFGS: 390 16:49:58 -709.154968 30.387991 BFGS: 391 16:49:58 -710.516174 29.606091 BFGS: 392 16:49:58 -711.850655 28.904333 BFGS: 393 16:49:58 -713.177316 28.258644 BFGS: 394 16:49:58 -714.502917 27.651637 BFGS: 395 16:49:59 -715.829403 27.084204 BFGS: 396 16:49:59 -717.155102 26.525347 BFGS: 397 16:49:59 -718.478923 25.978912 BFGS: 398 16:49:59 -719.799182 25.442092 BFGS: 399 16:49:59 -721.114264 24.912766 BFGS: 400 16:49:59 -722.422960 24.389661 BFGS: 401 16:49:59 -723.724653 23.872170 BFGS: 402 16:49:59 -725.019408 23.690566 BFGS: 403 16:49:59 -726.307962 24.734746 BFGS: 404 16:49:59 -727.591611 25.779154 BFGS: 405 16:49:59 -728.872279 26.825851 BFGS: 406 16:50:00 -730.152266 27.926752 BFGS: 407 16:50:00 -731.433201 28.977016 BFGS: 408 16:50:00 -732.715514 30.005599 BFGS: 409 16:50:00 -733.999841 31.019422 BFGS: 410 16:50:00 -735.286686 31.997251 BFGS: 411 16:50:00 -736.575923 32.922170 BFGS: 412 16:50:00 -737.866906 33.774675 BFGS: 413 16:50:00 -739.158730 34.491087 BFGS: 414 16:50:00 -740.448569 35.128801 BFGS: 415 16:50:00 -741.734535 35.612501 BFGS: 416 16:50:00 -743.013037 35.901150 BFGS: 417 16:50:01 -744.279325 35.946030 BFGS: 418 16:50:01 -745.527009 35.705177 BFGS: 419 16:50:01 -746.748422 35.117078 BFGS: 420 16:50:01 -747.933061 34.089109 BFGS: 421 16:50:01 -749.070698 32.632348 BFGS: 422 16:50:01 -750.146759 30.577713 BFGS: 423 16:50:01 -751.145993 27.930538 BFGS: 424 16:50:01 -752.050830 24.638104 BFGS: 425 16:50:01 -752.844874 20.594366 BFGS: 426 16:50:01 -753.509390 15.875395 BFGS: 427 16:50:01 -754.030574 10.518850 BFGS: 428 16:50:02 -754.395033 6.727776 BFGS: 429 16:50:02 -754.597805 5.991011 BFGS: 430 16:50:02 -754.656808 4.899697 BFGS: 431 16:50:02 -754.693902 3.400825 BFGS: 432 16:50:02 -754.717806 2.608995 BFGS: 433 16:50:02 -754.725026 1.868248 BFGS: 434 16:50:02 -754.730029 1.192725 BFGS: 435 16:50:02 -754.734454 0.665042 BFGS: 436 16:50:02 -754.737447 0.621194 BFGS: 437 16:50:02 -754.738340 0.335317 BFGS: 438 16:50:02 -754.738454 0.082096 BFGS: 439 16:50:03 -754.738462 0.014184 BFGS: 440 16:50:03 -754.738463 0.003892 BFGS: 441 16:50:03 -754.738463 0.000489 BFGS: 442 16:50:03 -754.738463 0.000043 BFGS: 443 16:50:03 -754.738463 0.000002 BFGS: 444 16:50:03 -754.738463 0.000000 BFGS: 445 16:50:03 -754.738463 0.000000 BFGS: 446 16:50:03 -754.738463 0.000000 BFGS: 447 16:50:03 -754.738463 0.000000 BFGS: 448 16:50:03 -754.738463 0.000000 Minimization converged after 448 steps. Maximum force component: 5.5585133468185714e-09 eV/Angstrom Maximum stress component: 3.729918441417483e-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 3.86698040e-30 3.37745415e-02] [0.00000000e+00 3.95978793e-29 5.33774541e-01] [2.06397659e-29 8.41454935e-29 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([[1.472237408655497, -5.515090889273961e-17, -5.411666396912482e-15], [-0.7361187043277485, 1.2749949962974378, 4.7657040627166005e-15], [-4.538392796555717e-14, 2.2915173237917114e-14, 21.198859758223268]]) forces = [[ 6.36059403e-24 -3.21150665e-24 -2.97104883e-09] [ 6.36069313e-24 -3.21161394e-24 -2.97104883e-09] [-6.36053828e-24 3.21153884e-24 2.97104883e-09] [-6.36066836e-24 3.21157102e-24 2.97104883e-09] [ 5.89527980e-24 -2.97655990e-24 -2.75368436e-09] [ 5.89530303e-24 -2.97664305e-24 -2.75368436e-09] [-5.89523025e-24 2.97660281e-24 2.75368436e-09] [-5.89537736e-24 2.97660013e-24 2.75368436e-09] [-1.00507178e-23 5.07485401e-24 4.69471505e-09] [-1.00507493e-23 5.07483892e-24 4.69471505e-09] [ 1.00506899e-23 -5.07483255e-24 -4.69471505e-09] [ 1.00507321e-23 -5.07485200e-24 -4.69471505e-09] [ 1.19000534e-23 -6.00856615e-24 -5.55851335e-09] [ 1.19000387e-23 -6.00855140e-24 -5.55851335e-09] [-1.19000534e-23 6.00854469e-24 5.55851335e-09] [-1.19000077e-23 6.00854063e-24 5.55851335e-09]] stress = [-3.72991844e-10 -3.72991844e-10 5.76425964e-11 3.10073916e-25 -5.86641365e-25 -2.73614567e-24] energy per atom = -47.17115391480149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0