element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:29:24 -206.643976 128.7385 BFGS: 1 16:29:24 -233.225548 20.9276 BFGS: 2 16:29:24 -239.937975 21.2920 BFGS: 3 16:29:24 -242.032389 19.0915 BFGS: 4 16:29:24 -244.053556 15.0067 BFGS: 5 16:29:24 -245.300588 11.7786 BFGS: 6 16:29:24 -246.295641 8.8944 BFGS: 7 16:29:24 -247.012658 6.5682 BFGS: 8 16:29:24 -247.541999 4.4968 BFGS: 9 16:29:24 -247.911053 2.7639 BFGS: 10 16:29:24 -248.169224 1.8634 BFGS: 11 16:29:24 -248.359263 1.7256 BFGS: 12 16:29:24 -248.525780 2.6865 BFGS: 13 16:29:24 -248.692174 3.5033 BFGS: 14 16:29:24 -248.868110 4.2571 BFGS: 15 16:29:24 -249.053663 4.9647 BFGS: 16 16:29:24 -249.236203 5.6752 BFGS: 17 16:29:24 -249.417457 6.3982 BFGS: 18 16:29:24 -249.598587 7.1269 BFGS: 19 16:29:24 -249.780710 7.8658 BFGS: 20 16:29:24 -249.966546 8.5800 BFGS: 21 16:29:24 -250.161399 9.3262 BFGS: 22 16:29:24 -250.362210 10.0944 BFGS: 23 16:29:24 -250.571538 10.8602 BFGS: 24 16:29:24 -250.790379 11.6352 BFGS: 25 16:29:24 -251.021018 12.4110 BFGS: 26 16:29:24 -251.266229 13.2001 BFGS: 27 16:29:24 -251.528300 13.9842 BFGS: 28 16:29:24 -251.806263 14.7657 BFGS: 29 16:29:24 -252.100245 15.5191 BFGS: 30 16:29:25 -252.412845 16.2725 BFGS: 31 16:29:25 -252.744789 17.0028 BFGS: 32 16:29:25 -253.098793 17.7154 BFGS: 33 16:29:25 -253.474203 18.3773 BFGS: 34 16:29:25 -253.874235 19.0348 BFGS: 35 16:29:25 -254.298747 19.6346 BFGS: 36 16:29:25 -254.752784 20.2298 BFGS: 37 16:29:25 -255.233164 20.7572 BFGS: 38 16:29:25 -255.744589 21.2784 BFGS: 39 16:29:25 -256.285611 21.7313 BFGS: 40 16:29:25 -256.861193 22.1714 BFGS: 41 16:29:25 -257.470194 22.5448 BFGS: 42 16:29:25 -258.117572 22.8981 BFGS: 43 16:29:25 -258.802535 23.1843 BFGS: 44 16:29:25 -259.530110 23.4486 BFGS: 45 16:29:25 -260.299507 23.6483 BFGS: 46 16:29:25 -261.116309 23.8166 BFGS: 47 16:29:25 -261.978588 23.9264 BFGS: 48 16:29:25 -262.890637 23.9989 BFGS: 49 16:29:25 -263.850354 24.0145 BFGS: 50 16:29:25 -264.860377 23.9879 BFGS: 51 16:29:25 -265.920723 23.9252 BFGS: 52 16:29:25 -267.033828 23.8171 BFGS: 53 16:29:25 -268.199677 23.6600 BFGS: 54 16:29:25 -269.417703 23.4396 BFGS: 55 16:29:25 -270.686625 23.1715 BFGS: 56 16:29:25 -272.006635 22.8592 BFGS: 57 16:29:25 -273.377141 22.5022 BFGS: 58 16:29:25 -274.797716 22.1028 BFGS: 59 16:29:26 -276.267581 21.6618 BFGS: 60 16:29:26 -277.785919 21.1812 BFGS: 61 16:29:26 -279.351747 20.6623 BFGS: 62 16:29:26 -280.964376 20.1051 BFGS: 63 16:29:26 -282.622542 19.5111 BFGS: 64 16:29:26 -284.328052 20.1850 BFGS: 65 16:29:26 -286.076195 21.0184 BFGS: 66 16:29:26 -287.866658 21.8259 BFGS: 67 16:29:26 -289.697638 22.6276 BFGS: 68 16:29:26 -291.567759 23.4226 BFGS: 69 16:29:26 -293.475713 24.2093 BFGS: 70 16:29:26 -295.420061 24.9852 BFGS: 71 16:29:26 -297.400083 25.7682 BFGS: 72 16:29:26 -299.412838 26.5262 BFGS: 73 16:29:26 -301.458411 27.2535 BFGS: 74 16:29:26 -303.536975 27.9572 BFGS: 75 16:29:26 -305.642806 28.6483 BFGS: 76 16:29:26 -307.772897 29.2811 BFGS: 77 16:29:26 -309.924861 29.8694 BFGS: 78 16:29:26 -312.094655 30.4038 BFGS: 79 16:29:26 -314.277428 30.8731 BFGS: 80 16:29:26 -316.468064 31.3043 BFGS: 81 16:29:26 -318.657986 31.6034 BFGS: 82 16:29:26 -320.842414 31.7970 BFGS: 83 16:29:26 -323.014886 31.9120 BFGS: 84 16:29:26 -325.165884 31.8525 BFGS: 85 16:29:26 -327.291784 31.6515 BFGS: 86 16:29:26 -329.384728 31.3022 BFGS: 87 16:29:27 -331.441013 30.8210 BFGS: 88 16:29:27 -333.457224 30.1920 BFGS: 89 16:29:27 -335.436722 29.4032 BFGS: 90 16:29:27 -337.378295 28.4849 BFGS: 91 16:29:27 -339.179049 27.5089 BFGS: 92 16:29:27 -340.856474 26.4963 BFGS: 93 16:29:27 -342.425721 25.4612 BFGS: 94 16:29:27 -343.899869 24.4129 BFGS: 95 16:29:27 -345.290931 23.3580 BFGS: 96 16:29:27 -346.610577 22.3020 BFGS: 97 16:29:27 -347.760844 21.3468 BFGS: 98 16:29:27 -348.778836 20.4873 BFGS: 99 16:29:27 -349.698983 19.7099 BFGS: 100 16:29:27 -350.546764 19.0018 BFGS: 101 16:29:27 -351.340040 18.3748 BFGS: 102 16:29:27 -352.094310 17.7724 BFGS: 103 16:29:27 -352.819151 17.2246 BFGS: 104 16:29:27 -353.521422 16.6902 BFGS: 105 16:29:27 -354.208389 16.1972 BFGS: 106 16:29:27 -354.882603 15.7050 BFGS: 107 16:29:27 -355.548675 15.2255 BFGS: 108 16:29:27 -356.208481 14.7553 BFGS: 109 16:29:27 -356.863913 14.2907 BFGS: 110 16:29:27 -357.516546 13.8281 BFGS: 111 16:29:27 -358.170908 13.6001 BFGS: 112 16:29:27 -358.828040 13.8486 BFGS: 113 16:29:27 -359.485578 14.0903 BFGS: 114 16:29:28 -360.144090 14.3283 BFGS: 115 16:29:28 -360.806050 14.5650 BFGS: 116 16:29:28 -361.471657 14.8066 BFGS: 117 16:29:28 -362.140884 15.0393 BFGS: 118 16:29:28 -362.811781 15.2698 BFGS: 119 16:29:28 -363.485750 15.4979 BFGS: 120 16:29:28 -364.163909 15.7233 BFGS: 121 16:29:28 -364.847287 15.9457 BFGS: 122 16:29:28 -365.536892 16.1650 BFGS: 123 16:29:28 -366.233717 16.3813 BFGS: 124 16:29:28 -366.938733 16.5943 BFGS: 125 16:29:28 -367.652882 16.8043 BFGS: 126 16:29:28 -368.377065 17.0160 BFGS: 127 16:29:28 -369.112519 17.2202 BFGS: 128 16:29:28 -369.859422 17.4216 BFGS: 129 16:29:28 -370.619426 17.6298 BFGS: 130 16:29:28 -371.394441 17.8674 BFGS: 131 16:29:28 -372.183639 18.1700 BFGS: 132 16:29:28 -372.987316 18.4793 BFGS: 133 16:29:28 -373.806329 18.7928 BFGS: 134 16:29:28 -374.641550 19.1134 BFGS: 135 16:29:28 -375.493000 19.4403 BFGS: 136 16:29:28 -376.361056 19.7691 BFGS: 137 16:29:28 -377.246258 20.1033 BFGS: 138 16:29:28 -378.149061 20.4430 BFGS: 139 16:29:28 -379.069911 20.7882 BFGS: 140 16:29:29 -380.009081 21.1411 BFGS: 141 16:29:29 -380.967305 21.4982 BFGS: 142 16:29:29 -381.944935 21.8626 BFGS: 143 16:29:29 -382.942367 22.2337 BFGS: 144 16:29:29 -383.961264 22.6769 BFGS: 145 16:29:29 -385.004382 23.0664 BFGS: 146 16:29:29 -386.068209 23.4618 BFGS: 147 16:29:29 -387.154547 23.8953 BFGS: 148 16:29:29 -388.263783 24.3052 BFGS: 149 16:29:29 -389.395695 24.7238 BFGS: 150 16:29:29 -390.550828 25.1507 BFGS: 151 16:29:29 -391.729889 25.5859 BFGS: 152 16:29:29 -392.933779 26.0318 BFGS: 153 16:29:29 -394.162463 26.4857 BFGS: 154 16:29:29 -395.416652 26.9480 BFGS: 155 16:29:29 -396.697008 27.4193 BFGS: 156 16:29:29 -398.004170 27.8997 BFGS: 157 16:29:29 -399.338791 28.3895 BFGS: 158 16:29:29 -400.703249 28.9477 BFGS: 159 16:29:29 -402.097860 29.4549 BFGS: 160 16:29:29 -403.522152 29.9734 BFGS: 161 16:29:29 -404.976835 30.5221 BFGS: 162 16:29:29 -406.461627 31.0498 BFGS: 163 16:29:30 -407.978878 31.5941 BFGS: 164 16:29:30 -409.528672 32.1479 BFGS: 165 16:29:30 -411.111635 32.7105 BFGS: 166 16:29:30 -412.728436 33.2811 BFGS: 167 16:29:30 -414.381082 33.8888 BFGS: 168 16:29:30 -416.068948 34.4721 BFGS: 169 16:29:30 -417.793984 35.1174 BFGS: 170 16:29:30 -419.555767 35.7056 BFGS: 171 16:29:30 -421.355699 36.3059 BFGS: 172 16:29:30 -423.193574 36.9101 BFGS: 173 16:29:30 -425.069957 37.5169 BFGS: 174 16:29:30 -426.985416 38.1512 BFGS: 175 16:29:30 -428.941270 38.7817 BFGS: 176 16:29:30 -430.936833 39.3796 BFGS: 177 16:29:30 -432.972628 39.9888 BFGS: 178 16:29:30 -435.048349 40.5747 BFGS: 179 16:29:30 -437.164293 41.1989 BFGS: 180 16:29:30 -439.320846 41.8538 BFGS: 181 16:29:30 -441.517192 42.3748 BFGS: 182 16:29:30 -443.752210 42.8807 BFGS: 183 16:29:30 -446.024147 43.3847 BFGS: 184 16:29:31 -448.331031 43.8223 BFGS: 185 16:29:31 -450.669156 44.2109 BFGS: 186 16:29:31 -453.035633 44.5416 BFGS: 187 16:29:31 -455.427283 44.8576 BFGS: 188 16:29:31 -457.843415 45.0924 BFGS: 189 16:29:31 -460.275427 45.1765 BFGS: 190 16:29:31 -462.716888 45.1976 BFGS: 191 16:29:31 -465.157950 45.0326 BFGS: 192 16:29:31 -467.593940 44.7216 BFGS: 193 16:29:31 -470.015801 44.2433 BFGS: 194 16:29:31 -472.413402 43.5426 BFGS: 195 16:29:31 -474.775651 42.5974 BFGS: 196 16:29:31 -477.088767 41.3646 BFGS: 197 16:29:31 -479.337484 39.8525 BFGS: 198 16:29:31 -481.501845 37.8919 BFGS: 199 16:29:31 -483.561102 35.4621 BFGS: 200 16:29:31 -485.489936 32.5002 BFGS: 201 16:29:31 -487.260285 31.4745 BFGS: 202 16:29:31 -488.836208 31.6712 BFGS: 203 16:29:31 -490.184318 31.8715 BFGS: 204 16:29:31 -491.267401 32.0781 BFGS: 205 16:29:31 -492.055312 32.2959 BFGS: 206 16:29:32 -492.549526 32.5370 BFGS: 207 16:29:32 -492.782326 32.6576 BFGS: 208 16:29:32 -493.213061 32.8884 BFGS: 209 16:29:32 -493.538694 33.0335 BFGS: 210 16:29:32 -493.737758 33.0435 BFGS: 211 16:29:32 -493.809548 32.9706 BFGS: 212 16:29:32 -493.836583 32.9134 BFGS: 213 16:29:32 -493.849540 32.8769 BFGS: 214 16:29:32 -493.855651 32.8562 BFGS: 215 16:29:32 -493.858342 32.8481 BFGS: 216 16:29:32 -493.859538 32.8454 BFGS: 217 16:29:32 -493.860004 32.8458 BFGS: 218 16:29:32 -493.860182 32.8473 BFGS: 219 16:29:32 -493.860199 32.8477 BFGS: 220 16:29:32 -493.860356 32.8515 BFGS: 221 16:29:32 -493.860544 32.8543 BFGS: 222 16:29:32 -493.861252 32.8610 BFGS: 223 16:29:32 -493.862891 32.8706 BFGS: 224 16:29:32 -493.867408 32.8871 BFGS: 225 16:29:33 -493.879044 32.9135 BFGS: 226 16:29:33 -493.909851 32.9571 BFGS: 227 16:29:33 -493.990811 33.0291 BFGS: 228 16:29:33 -494.205280 33.1502 BFGS: 229 16:29:33 -494.776527 33.3565 BFGS: 230 16:29:33 -495.814676 33.5941 BFGS: 231 16:29:33 -496.951585 33.7338 BFGS: 232 16:29:33 -498.187343 34.4846 BFGS: 233 16:29:33 -499.494439 37.2812 BFGS: 234 16:29:33 -500.853546 39.5375 BFGS: 235 16:29:33 -502.251617 41.3704 BFGS: 236 16:29:33 -503.678954 42.9366 BFGS: 237 16:29:33 -505.130346 44.2795 BFGS: 238 16:29:33 -506.600661 45.4615 BFGS: 239 16:29:33 -508.086825 46.5489 BFGS: 240 16:29:33 -509.585665 47.5061 BFGS: 241 16:29:33 -511.096381 48.3457 BFGS: 242 16:29:33 -512.615996 49.0782 BFGS: 243 16:29:33 -514.143284 49.7128 BFGS: 244 16:29:34 -515.676115 50.2357 BFGS: 245 16:29:34 -517.212270 50.6834 BFGS: 246 16:29:34 -518.750836 51.0636 BFGS: 247 16:29:34 -520.290782 51.3425 BFGS: 248 16:29:34 -521.829879 51.5363 BFGS: 249 16:29:34 -523.365907 51.6770 BFGS: 250 16:29:34 -524.898033 51.7658 BFGS: 251 16:29:34 -526.424143 51.7567 BFGS: 252 16:29:34 -527.944756 51.6842 BFGS: 253 16:29:34 -529.453787 51.5640 BFGS: 254 16:29:34 -530.953046 51.3671 BFGS: 255 16:29:34 -532.439882 51.0804 BFGS: 256 16:29:34 -533.911269 50.7331 BFGS: 257 16:29:34 -535.366970 50.3357 BFGS: 258 16:29:34 -536.805826 49.8561 BFGS: 259 16:29:34 -538.222857 49.3009 BFGS: 260 16:29:34 -539.618918 48.6762 BFGS: 261 16:29:34 -540.990118 47.9651 BFGS: 262 16:29:34 -542.334509 47.1689 BFGS: 263 16:29:35 -543.649394 46.1458 BFGS: 264 16:29:35 -544.927592 45.1589 BFGS: 265 16:29:35 -546.172793 44.0980 BFGS: 266 16:29:35 -547.380026 42.9357 BFGS: 267 16:29:35 -548.546136 41.6579 BFGS: 268 16:29:35 -549.667929 40.2606 BFGS: 269 16:29:35 -550.741453 38.7332 BFGS: 270 16:29:35 -551.763040 37.0668 BFGS: 271 16:29:35 -552.728195 35.2478 BFGS: 272 16:29:35 -553.632480 33.2621 BFGS: 273 16:29:35 -554.470649 31.0898 BFGS: 274 16:29:35 -555.237208 28.7070 BFGS: 275 16:29:35 -555.926195 26.0592 BFGS: 276 16:29:35 -556.529337 23.0859 BFGS: 277 16:29:35 -557.038084 19.7799 BFGS: 278 16:29:35 -557.442653 16.0582 BFGS: 279 16:29:35 -557.731900 11.6067 BFGS: 280 16:29:36 -557.878311 6.4374 BFGS: 281 16:29:36 -557.931961 4.3702 BFGS: 282 16:29:36 -558.027415 1.0372 BFGS: 283 16:29:36 -558.040428 0.3583 BFGS: 284 16:29:36 -558.041800 0.1345 BFGS: 285 16:29:36 -558.041875 0.0409 BFGS: 286 16:29:36 -558.041886 0.0019 BFGS: 287 16:29:36 -558.041886 0.0001 BFGS: 288 16:29:36 -558.041886 0.0000 BFGS: 289 16:29:36 -558.041886 0.0000 BFGS: 290 16:29:36 -558.041886 0.0000 BFGS: 291 16:29:36 -558.041886 0.0000 BFGS: 292 16:29:36 -558.041886 0.0000 Minimization converged after 292 steps. Maximum force component: 8.218109861311939e-09 eV/Angstrom Maximum stress component: 1.0589340765002784e-09 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 = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.75 0.75 0.75] [0.25 0.25 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [1. 0.75 0.75] [1. 0.25 0.75] [1. 0.75 0.25] [1. 0.25 0.25] [0.5 0.25 0.75] [0.5 0.75 0.75] [0.5 0.25 0.25] [0.5 0.75 0.25]] cellpar = Cell([[5.788016545895213, 7.951738920592839e-36, 0.0], [3.595777700929604e-35, 2.8940082729483194, 0.0], [0.0, 0.0, 2.8940082729395145]]) forces = [[-3.65275198e-29 9.13187994e-29 8.21810986e-09] [ 1.59807899e-29 1.09582559e-28 8.21810986e-09] [-2.05467299e-29 1.64373839e-28 -8.21810986e-09] [ 3.65275198e-29 1.64373839e-28 -8.21810986e-09] [-2.28296999e-30 -9.13187994e-29 -8.21810986e-09] [-1.82637599e-29 -1.09582559e-28 -8.21810986e-09] [ 1.82637599e-29 -5.47912797e-29 8.21810986e-09] [ 2.05467299e-29 -1.27846319e-28 8.21810986e-09] [ 4.65479012e-44 3.74633869e-09 7.74493220e-10] [-4.65479012e-44 -3.74633869e-09 7.74493220e-10] [ 4.65479012e-44 3.74633869e-09 -7.74493220e-10] [-4.65479012e-44 -3.74633869e-09 -7.74493220e-10] [ 4.65479012e-44 3.74633869e-09 7.74493220e-10] [-4.65479012e-44 -3.74633869e-09 7.74493220e-10] [ 4.65479012e-44 3.74633869e-09 -7.74493220e-10] [-4.65479012e-44 -3.74633869e-09 -7.74493220e-10]] stress = [-1.01878947e-10 -1.75610446e-11 -1.05893408e-09 0.00000000e+00 0.00000000e+00 1.21128764e-45] energy per atom = -34.877617854148234 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:29:41 -168.899019 86.7143 BFGS: 1 16:29:41 -195.220404 8.2620 BFGS: 2 16:29:41 -196.033937 4.8826 BFGS: 3 16:29:41 -196.005084 9.8497 BFGS: 4 16:29:41 -196.552985 4.0422 BFGS: 5 16:29:41 -196.704205 1.3317 BFGS: 6 16:29:41 -196.831037 2.0025 BFGS: 7 16:29:41 -196.948673 2.6625 BFGS: 8 16:29:42 -197.071105 3.5798 BFGS: 9 16:29:42 -197.193849 4.4447 BFGS: 10 16:29:42 -197.318746 5.2721 BFGS: 11 16:29:42 -197.448428 6.0647 BFGS: 12 16:29:42 -197.583801 6.8292 BFGS: 13 16:29:42 -197.724413 7.5578 BFGS: 14 16:29:42 -197.871912 8.2599 BFGS: 15 16:29:42 -198.027681 8.9396 BFGS: 16 16:29:42 -198.193258 9.6016 BFGS: 17 16:29:42 -198.370471 10.2513 BFGS: 18 16:29:42 -198.561634 10.8953 BFGS: 19 16:29:42 -198.769881 11.5418 BFGS: 20 16:29:42 -198.999837 12.1971 BFGS: 21 16:29:42 -199.258678 12.8774 BFGS: 22 16:29:43 -199.557334 13.5967 BFGS: 23 16:29:43 -199.913668 14.3776 BFGS: 24 16:29:43 -200.355798 15.2444 BFGS: 25 16:29:43 -200.929503 16.1973 BFGS: 26 16:29:43 -201.697985 17.2453 BFGS: 27 16:29:43 -202.759381 18.4240 BFGS: 28 16:29:43 -204.261083 19.7671 BFGS: 29 16:29:43 -206.439165 21.3288 BFGS: 30 16:29:43 -209.652958 23.2073 BFGS: 31 16:29:43 -214.416504 25.4707 BFGS: 32 16:29:43 -221.278323 27.8054 BFGS: 33 16:29:43 -229.025553 28.1442 BFGS: 34 16:29:43 -234.970872 23.0970 BFGS: 35 16:29:43 -235.766674 21.6289 BFGS: 36 16:29:43 -236.207362 20.8831 BFGS: 37 16:29:43 -236.601274 20.2488 BFGS: 38 16:29:43 -236.971642 19.6958 BFGS: 39 16:29:43 -237.335259 19.1966 BFGS: 40 16:29:43 -237.701576 18.7333 BFGS: 41 16:29:43 -238.046072 18.3253 BFGS: 42 16:29:43 -238.377014 17.9550 BFGS: 43 16:29:43 -238.700701 17.6089 BFGS: 44 16:29:43 -239.020501 17.2795 BFGS: 45 16:29:43 -239.338153 16.9626 BFGS: 46 16:29:43 -239.654475 16.6561 BFGS: 47 16:29:43 -239.969826 16.3592 BFGS: 48 16:29:43 -240.284354 16.0716 BFGS: 49 16:29:43 -240.598105 15.7933 BFGS: 50 16:29:43 -240.911078 15.5244 BFGS: 51 16:29:44 -241.223248 15.2651 BFGS: 52 16:29:44 -241.534578 15.0156 BFGS: 53 16:29:44 -241.845027 14.7760 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16:29:53 -400.407884 7.2128 BFGS: 388 16:29:53 -400.465143 7.0351 BFGS: 389 16:29:53 -400.523102 6.8568 BFGS: 390 16:29:53 -400.583581 6.6883 BFGS: 391 16:29:53 -400.644223 6.5018 BFGS: 392 16:29:53 -400.704368 6.3195 BFGS: 393 16:29:53 -400.764147 6.1389 BFGS: 394 16:29:53 -400.823636 5.9591 BFGS: 395 16:29:53 -400.882879 5.7796 BFGS: 396 16:29:53 -400.941908 5.6002 BFGS: 397 16:29:53 -401.000750 5.4208 BFGS: 398 16:29:53 -401.059428 5.2415 BFGS: 399 16:29:53 -401.117965 5.0624 BFGS: 400 16:29:53 -401.176381 4.8835 BFGS: 401 16:29:53 -401.240024 4.7289 BFGS: 402 16:29:53 -401.308614 4.5081 BFGS: 403 16:29:53 -401.376094 4.3067 BFGS: 404 16:29:53 -401.443038 4.1175 BFGS: 405 16:29:53 -401.509758 3.9362 BFGS: 406 16:29:53 -401.576443 3.7606 BFGS: 407 16:29:53 -401.643215 3.5894 BFGS: 408 16:29:53 -401.710152 3.4222 BFGS: 409 16:29:54 -401.777310 3.2591 BFGS: 410 16:29:54 -401.844734 3.1005 BFGS: 411 16:29:54 -401.912458 2.9472 BFGS: 412 16:29:54 -401.980513 2.8001 BFGS: 413 16:29:54 -402.048924 2.6604 BFGS: 414 16:29:54 -402.117709 2.5299 BFGS: 415 16:29:54 -402.186883 2.4104 BFGS: 416 16:29:54 -402.256454 2.3042 BFGS: 417 16:29:54 -402.327047 2.2137 BFGS: 418 16:29:54 -402.400337 2.1302 BFGS: 419 16:29:54 -402.473756 2.0746 BFGS: 420 16:29:54 -402.547283 2.0487 BFGS: 421 16:29:54 -402.620900 2.1767 BFGS: 422 16:29:54 -402.694581 2.3709 BFGS: 423 16:29:54 -402.768288 2.5773 BFGS: 424 16:29:54 -402.841975 2.7958 BFGS: 425 16:29:54 -402.915583 3.0264 BFGS: 426 16:29:54 -402.989047 3.2692 BFGS: 427 16:29:54 -403.068490 3.5241 BFGS: 428 16:29:54 -403.151282 3.7822 BFGS: 429 16:29:54 -403.233895 4.0556 BFGS: 430 16:29:54 -403.316251 4.3429 BFGS: 431 16:29:54 -403.398256 4.6432 BFGS: 432 16:29:54 -403.479804 4.9563 BFGS: 433 16:29:54 -403.560785 5.2821 BFGS: 434 16:29:54 -403.641080 5.6206 BFGS: 435 16:29:54 -403.720569 5.9718 BFGS: 436 16:29:55 -403.799129 6.3355 BFGS: 437 16:29:55 -403.883232 6.7115 BFGS: 438 16:29:55 -403.969202 7.0918 BFGS: 439 16:29:55 -404.054136 7.4884 BFGS: 440 16:29:55 -404.139127 7.9125 BFGS: 441 16:29:55 -404.223638 8.3364 BFGS: 442 16:29:55 -404.306493 8.7770 BFGS: 443 16:29:55 -404.387579 9.2320 BFGS: 444 16:29:55 -404.466796 9.7003 BFGS: 445 16:29:55 -404.544067 10.1814 BFGS: 446 16:29:55 -404.619347 10.6747 BFGS: 447 16:29:55 -404.692637 11.1796 BFGS: 448 16:29:55 -404.763992 11.6957 BFGS: 449 16:29:55 -404.833536 12.2220 BFGS: 450 16:29:55 -404.901476 12.7577 BFGS: 451 16:29:55 -404.968116 13.3017 BFGS: 452 16:29:55 -405.033870 13.8526 BFGS: 453 16:29:55 -405.099279 14.4088 BFGS: 454 16:29:55 -405.165373 14.9688 BFGS: 455 16:29:55 -405.232416 15.5362 BFGS: 456 16:29:55 -405.301392 16.1031 BFGS: 457 16:29:55 -405.372642 16.6708 BFGS: 458 16:29:55 -405.452857 17.2363 BFGS: 459 16:29:55 -405.533968 17.8137 BFGS: 460 16:29:55 -405.620614 18.3865 BFGS: 461 16:29:56 -405.713854 18.9523 BFGS: 462 16:29:56 -405.814658 19.5099 BFGS: 463 16:29:56 -405.923883 20.0586 BFGS: 464 16:29:56 -406.042271 20.5984 BFGS: 465 16:29:56 -406.170440 21.1293 BFGS: 466 16:29:56 -406.308896 21.6520 BFGS: 467 16:29:56 -406.458045 22.1669 BFGS: 468 16:29:56 -406.619094 22.6677 BFGS: 469 16:29:56 -406.790832 23.1799 BFGS: 470 16:29:56 -406.975749 23.7091 BFGS: 471 16:29:56 -407.170662 24.2324 BFGS: 472 16:29:56 -407.374327 24.7602 BFGS: 473 16:29:56 -407.587072 25.2882 BFGS: 474 16:29:56 -407.810292 25.8228 BFGS: 475 16:29:56 -408.045708 26.3689 BFGS: 476 16:29:56 -408.288726 27.1435 BFGS: 477 16:29:56 -408.542859 27.9677 BFGS: 478 16:29:56 -408.808311 28.8053 BFGS: 479 16:29:56 -409.085275 29.6581 BFGS: 480 16:29:56 -409.373942 30.5276 BFGS: 481 16:29:56 -409.674508 31.4153 BFGS: 482 16:29:56 -409.987168 32.3227 BFGS: 483 16:29:56 -410.312358 33.2356 BFGS: 484 16:29:57 -410.649450 34.1753 BFGS: 485 16:29:57 -410.998533 35.1580 BFGS: 486 16:29:57 -411.360427 36.1662 BFGS: 487 16:29:57 -411.735317 37.2018 BFGS: 488 16:29:57 -412.123399 38.2665 BFGS: 489 16:29:57 -412.524872 39.3621 BFGS: 490 16:29:57 -412.939941 40.4904 BFGS: 491 16:29:57 -413.368813 41.6534 BFGS: 492 16:29:57 -413.812357 42.8219 BFGS: 493 16:29:57 -414.270576 43.9740 BFGS: 494 16:29:57 -414.738604 45.2790 BFGS: 495 16:29:57 -415.220515 46.6257 BFGS: 496 16:29:57 -415.716502 48.0177 BFGS: 497 16:29:57 -416.226821 49.4576 BFGS: 498 16:29:57 -416.751759 50.9480 BFGS: 499 16:29:57 -417.291621 52.4912 BFGS: 500 16:29:57 -417.846735 54.0899 BFGS: 501 16:29:57 -418.417443 55.7466 BFGS: 502 16:29:57 -419.006134 57.3440 BFGS: 503 16:29:57 -419.606739 59.1481 BFGS: 504 16:29:57 -420.223250 61.0176 BFGS: 505 16:29:57 -420.856034 62.9568 BFGS: 506 16:29:58 -421.505610 64.9647 BFGS: 507 16:29:58 -422.172478 67.0495 BFGS: 508 16:29:58 -422.858278 69.1281 BFGS: 509 16:29:58 -423.560085 71.3669 BFGS: 510 16:29:58 -424.279496 73.7320 BFGS: 511 16:29:58 -425.017903 76.1888 BFGS: 512 16:29:58 -425.776177 78.7389 BFGS: 513 16:29:58 -426.555615 81.3668 BFGS: 514 16:29:58 -427.356933 84.0993 BFGS: 515 16:29:58 -428.179801 86.9539 BFGS: 516 16:29:58 -429.026479 89.9159 BFGS: 517 16:29:58 -429.898511 92.9828 BFGS: 518 16:29:58 -430.799033 96.0790 BFGS: 519 16:29:58 -431.727813 99.2966 BFGS: 520 16:29:58 -432.679852 102.7505 BFGS: 521 16:29:58 -433.662607 106.3633 BFGS: 522 16:29:58 -434.679034 110.1070 BFGS: 523 16:29:58 -435.732354 113.9822 BFGS: 524 16:29:58 -436.833935 117.8211 BFGS: 525 16:29:58 -437.969274 121.9747 BFGS: 526 16:29:59 -439.154360 126.2842 BFGS: 527 16:29:59 -440.397136 130.7156 BFGS: 528 16:29:59 -441.706753 135.2601 BFGS: 529 16:29:59 -443.095086 139.9030 BFGS: 530 16:29:59 -444.577746 144.6220 BFGS: 531 16:29:59 -446.178424 149.2741 BFGS: 532 16:29:59 -447.915663 154.0263 BFGS: 533 16:29:59 -449.836041 158.6436 BFGS: 534 16:29:59 -451.987189 163.1169 BFGS: 535 16:29:59 -454.446500 167.3337 BFGS: 536 16:29:59 -457.345349 170.9176 BFGS: 537 16:29:59 -460.879661 173.4926 BFGS: 538 16:29:59 -465.361778 174.3788 BFGS: 539 16:29:59 -470.993860 172.1111 BFGS: 540 16:29:59 -478.833389 164.1123 BFGS: 541 16:29:59 -492.149833 142.6066 BFGS: 542 16:29:59 -514.526866 86.6973 BFGS: 543 16:29:59 -520.715875 64.8488 BFGS: 544 16:29:59 -524.598160 53.3563 BFGS: 545 16:30:00 -527.533076 45.7715 BFGS: 546 16:30:00 -529.983259 40.2499 BFGS: 547 16:30:00 -532.131111 35.9827 BFGS: 548 16:30:00 -534.066277 32.5561 BFGS: 549 16:30:00 -535.838169 29.7287 BFGS: 550 16:30:00 -537.478263 27.9873 BFGS: 551 16:30:00 -539.002933 27.2752 BFGS: 552 16:30:00 -540.425117 26.5022 BFGS: 553 16:30:00 -541.751238 25.6844 BFGS: 554 16:30:00 -542.985912 24.8186 BFGS: 555 16:30:00 -544.131793 23.9017 BFGS: 556 16:30:00 -545.190076 22.9306 BFGS: 557 16:30:00 -546.161265 21.8953 BFGS: 558 16:30:00 -547.047481 20.8050 BFGS: 559 16:30:00 -547.842664 20.5961 BFGS: 560 16:30:00 -548.545608 21.1571 BFGS: 561 16:30:00 -549.155354 21.6587 BFGS: 562 16:30:00 -549.667151 22.1148 BFGS: 563 16:30:01 -550.078544 22.5137 BFGS: 564 16:30:01 -550.386647 22.8419 BFGS: 565 16:30:01 -550.589254 23.0815 BFGS: 566 16:30:01 -550.687848 23.1535 BFGS: 567 16:30:01 -550.713494 23.0188 BFGS: 568 16:30:01 -550.800676 22.1814 BFGS: 569 16:30:01 -550.848660 21.5407 BFGS: 570 16:30:01 -550.898030 20.8191 BFGS: 571 16:30:01 -550.930703 20.5052 BFGS: 572 16:30:01 -550.995577 20.1467 BFGS: 573 16:30:01 -551.137907 19.5965 BFGS: 574 16:30:01 -551.491966 18.3986 BFGS: 575 16:30:01 -552.290208 15.7211 BFGS: 576 16:30:01 -553.848212 14.0517 BFGS: 577 16:30:01 -554.971489 12.6760 BFGS: 578 16:30:01 -555.779022 11.1392 BFGS: 579 16:30:01 -556.445621 9.4900 BFGS: 580 16:30:02 -556.998374 7.7369 BFGS: 581 16:30:02 -557.441705 5.8835 BFGS: 582 16:30:02 -557.769842 3.9924 BFGS: 583 16:30:02 -557.973047 2.0711 BFGS: 584 16:30:02 -558.040913 0.4778 BFGS: 585 16:30:02 -558.041350 0.2681 BFGS: 586 16:30:02 -558.041657 0.1261 BFGS: 587 16:30:02 -558.041840 0.0586 BFGS: 588 16:30:02 -558.041879 0.0267 BFGS: 589 16:30:02 -558.041885 0.0051 BFGS: 590 16:30:02 -558.041886 0.0013 BFGS: 591 16:30:02 -558.041886 0.0002 BFGS: 592 16:30:02 -558.041886 0.0000 BFGS: 593 16:30:02 -558.041886 0.0000 BFGS: 594 16:30:02 -558.041886 0.0000 BFGS: 595 16:30:02 -558.041886 0.0000 BFGS: 596 16:30:02 -558.041886 0.0000 BFGS: 597 16:30:03 -558.041886 0.0000 BFGS: 598 16:30:03 -558.041886 0.0000 BFGS: 599 16:30:03 -558.041886 0.0000 Minimization converged after 599 steps. Maximum force component: 2.0862202616340124e-09 eV/Angstrom Maximum stress component: 7.661899645414309e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [9.03851199e-17 2.50000000e-01 7.50000000e-01] [9.03851199e-17 7.50000000e-01 7.50000000e-01] [9.03851199e-17 2.50000000e-01 2.50000000e-01] [9.03851199e-17 7.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.788016545894428, -7.794440713483022e-35, 0.0], [3.808468508417031e-35, 2.8940082729558982, 0.0], [0.0, 0.0, 2.894008272948666]]) forces = [[ 1.46110079e-28 1.82637599e-28 8.21328041e-10] [ 1.25563349e-28 2.37428879e-28 8.21328041e-10] [ 5.47912797e-29 1.64373839e-28 -8.21328041e-10] [-1.46110079e-28 1.46110079e-28 -8.21328041e-10] [-6.39231596e-29 -1.27846319e-28 -8.21328041e-10] [-4.80696306e-64 -3.65275198e-29 -8.21328041e-10] [ 2.92220158e-28 1.46110079e-28 8.21328041e-10] [-1.23280379e-28 1.64373839e-28 8.21328041e-10] [-2.74543243e-44 -2.08622026e-09 -1.43650787e-09] [ 2.74543243e-44 2.08622026e-09 -1.43650787e-09] [-2.74543243e-44 -2.08622026e-09 1.43650787e-09] [ 2.74543243e-44 2.08622026e-09 1.43650787e-09] [-2.74543243e-44 -2.08622026e-09 -1.43650787e-09] [ 2.74543243e-44 2.08622026e-09 -1.43650787e-09] [-2.74543243e-44 -2.08622026e-09 1.43650787e-09] [ 2.74543243e-44 2.08622026e-09 1.43650787e-09]] stress = [-2.60902049e-10 7.66189965e-10 -8.91954902e-11 0.00000000e+00 0.00000000e+00 -2.35472886e-32] energy per atom = -34.87761785414836 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_cP1_221_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_cP1_221_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.