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 09:40:11 -206.643976 128.738466 BFGS: 1 09:40:11 -233.225548 20.927569 BFGS: 2 09:40:11 -239.937975 21.292017 BFGS: 3 09:40:12 -242.032389 19.091490 BFGS: 4 09:40:12 -244.053556 15.006705 BFGS: 5 09:40:12 -245.300588 11.778600 BFGS: 6 09:40:12 -246.295641 8.894393 BFGS: 7 09:40:12 -247.012658 6.568221 BFGS: 8 09:40:12 -247.541999 4.496800 BFGS: 9 09:40:12 -247.911053 2.763871 BFGS: 10 09:40:12 -248.169224 1.863433 BFGS: 11 09:40:12 -248.359263 1.725648 BFGS: 12 09:40:12 -248.525780 2.686521 BFGS: 13 09:40:12 -248.692174 3.503266 BFGS: 14 09:40:12 -248.868110 4.257095 BFGS: 15 09:40:12 -249.053663 4.964724 BFGS: 16 09:40:12 -249.236203 5.675204 BFGS: 17 09:40:12 -249.417457 6.398197 BFGS: 18 09:40:12 -249.598587 7.126896 BFGS: 19 09:40:12 -249.780710 7.865801 BFGS: 20 09:40:12 -249.966546 8.580041 BFGS: 21 09:40:12 -250.161399 9.326162 BFGS: 22 09:40:12 -250.362210 10.094425 BFGS: 23 09:40:12 -250.571538 10.860227 BFGS: 24 09:40:12 -250.790379 11.635244 BFGS: 25 09:40:12 -251.021018 12.410975 BFGS: 26 09:40:12 -251.266229 13.200110 BFGS: 27 09:40:12 -251.528300 13.984215 BFGS: 28 09:40:12 -251.806263 14.765683 BFGS: 29 09:40:13 -252.100245 15.519147 BFGS: 30 09:40:13 -252.412845 16.272535 BFGS: 31 09:40:13 -252.744789 17.002785 BFGS: 32 09:40:13 -253.098793 17.715421 BFGS: 33 09:40:13 -253.474203 18.377316 BFGS: 34 09:40:13 -253.874235 19.034826 BFGS: 35 09:40:13 -254.298747 19.634566 BFGS: 36 09:40:13 -254.752784 20.229837 BFGS: 37 09:40:13 -255.233164 20.757188 BFGS: 38 09:40:13 -255.744589 21.278442 BFGS: 39 09:40:13 -256.285611 21.731268 BFGS: 40 09:40:13 -256.861193 22.171425 BFGS: 41 09:40:13 -257.470194 22.544804 BFGS: 42 09:40:13 -258.117572 22.898056 BFGS: 43 09:40:13 -258.802535 23.184287 BFGS: 44 09:40:14 -259.530110 23.448596 BFGS: 45 09:40:14 -260.299507 23.648317 BFGS: 46 09:40:14 -261.116309 23.816558 BFGS: 47 09:40:14 -261.978588 23.926387 BFGS: 48 09:40:14 -262.890637 23.998888 BFGS: 49 09:40:14 -263.850354 24.014491 BFGS: 50 09:40:14 -264.860377 23.987948 BFGS: 51 09:40:15 -265.920723 23.925197 BFGS: 52 09:40:15 -267.033828 23.817136 BFGS: 53 09:40:15 -268.199677 23.660025 BFGS: 54 09:40:15 -269.417703 23.439620 BFGS: 55 09:40:15 -270.686625 23.171501 BFGS: 56 09:40:16 -272.006635 22.859155 BFGS: 57 09:40:16 -273.377141 22.502233 BFGS: 58 09:40:16 -274.797716 22.102775 BFGS: 59 09:40:16 -276.267581 21.661834 BFGS: 60 09:40:16 -277.785919 21.181152 BFGS: 61 09:40:17 -279.351747 20.662317 BFGS: 62 09:40:17 -280.964376 20.105059 BFGS: 63 09:40:17 -282.622542 19.511084 BFGS: 64 09:40:17 -284.328052 20.185042 BFGS: 65 09:40:18 -286.076195 21.018389 BFGS: 66 09:40:18 -287.866658 21.825904 BFGS: 67 09:40:18 -289.697638 22.627644 BFGS: 68 09:40:18 -291.567759 23.422637 BFGS: 69 09:40:19 -293.475713 24.209266 BFGS: 70 09:40:19 -295.420061 24.985195 BFGS: 71 09:40:19 -297.400083 25.768240 BFGS: 72 09:40:19 -299.412838 26.526191 BFGS: 73 09:40:19 -301.458411 27.253488 BFGS: 74 09:40:19 -303.536975 27.957197 BFGS: 75 09:40:19 -305.642806 28.648315 BFGS: 76 09:40:19 -307.772897 29.281090 BFGS: 77 09:40:19 -309.924861 29.869416 BFGS: 78 09:40:19 -312.094655 30.403759 BFGS: 79 09:40:20 -314.277428 30.873059 BFGS: 80 09:40:20 -316.468064 31.304336 BFGS: 81 09:40:20 -318.657986 31.603356 BFGS: 82 09:40:20 -320.842414 31.797008 BFGS: 83 09:40:20 -323.014886 31.911987 BFGS: 84 09:40:20 -325.165884 31.852492 BFGS: 85 09:40:20 -327.291784 31.651546 BFGS: 86 09:40:20 -329.384728 31.302228 BFGS: 87 09:40:20 -331.441013 30.821014 BFGS: 88 09:40:21 -333.457224 30.191986 BFGS: 89 09:40:21 -335.436722 29.403155 BFGS: 90 09:40:21 -337.378295 28.484865 BFGS: 91 09:40:21 -339.179049 27.508856 BFGS: 92 09:40:21 -340.856474 26.496311 BFGS: 93 09:40:22 -342.425721 25.461245 BFGS: 94 09:40:22 -343.899869 24.412906 BFGS: 95 09:40:22 -345.290931 23.357996 BFGS: 96 09:40:22 -346.610577 22.302011 BFGS: 97 09:40:22 -347.760844 21.346828 BFGS: 98 09:40:23 -348.778836 20.487297 BFGS: 99 09:40:23 -349.698983 19.709886 BFGS: 100 09:40:23 -350.546764 19.001842 BFGS: 101 09:40:23 -351.340040 18.374807 BFGS: 102 09:40:24 -352.094310 17.772376 BFGS: 103 09:40:24 -352.819151 17.224594 BFGS: 104 09:40:24 -353.521422 16.690200 BFGS: 105 09:40:24 -354.208389 16.197171 BFGS: 106 09:40:24 -354.882603 15.704989 BFGS: 107 09:40:24 -355.548675 15.225507 BFGS: 108 09:40:24 -356.208481 14.755312 BFGS: 109 09:40:25 -356.863913 14.290728 BFGS: 110 09:40:25 -357.516546 13.828054 BFGS: 111 09:40:25 -358.170908 13.600122 BFGS: 112 09:40:25 -358.828040 13.848564 BFGS: 113 09:40:25 -359.485578 14.090308 BFGS: 114 09:40:25 -360.144090 14.328251 BFGS: 115 09:40:26 -360.806050 14.564957 BFGS: 116 09:40:26 -361.471657 14.806575 BFGS: 117 09:40:26 -362.140884 15.039267 BFGS: 118 09:40:26 -362.811781 15.269786 BFGS: 119 09:40:26 -363.485750 15.497888 BFGS: 120 09:40:27 -364.163909 15.723251 BFGS: 121 09:40:27 -364.847287 15.945675 BFGS: 122 09:40:27 -365.536892 16.165032 BFGS: 123 09:40:28 -366.233717 16.381259 BFGS: 124 09:40:28 -366.938733 16.594349 BFGS: 125 09:40:28 -367.652882 16.804342 BFGS: 126 09:40:28 -368.377065 17.015960 BFGS: 127 09:40:29 -369.112519 17.220221 BFGS: 128 09:40:29 -369.859422 17.421571 BFGS: 129 09:40:29 -370.619426 17.629793 BFGS: 130 09:40:29 -371.394441 17.867386 BFGS: 131 09:40:30 -372.183639 18.170017 BFGS: 132 09:40:30 -372.987316 18.479284 BFGS: 133 09:40:30 -373.806329 18.792784 BFGS: 134 09:40:30 -374.641550 19.113436 BFGS: 135 09:40:31 -375.493000 19.440322 BFGS: 136 09:40:31 -376.361056 19.769073 BFGS: 137 09:40:31 -377.246258 20.103316 BFGS: 138 09:40:32 -378.149061 20.443007 BFGS: 139 09:40:32 -379.069911 20.788210 BFGS: 140 09:40:32 -380.009081 21.141127 BFGS: 141 09:40:32 -380.967305 21.498214 BFGS: 142 09:40:33 -381.944935 21.862602 BFGS: 143 09:40:33 -382.942367 22.233747 BFGS: 144 09:40:33 -383.961264 22.676859 BFGS: 145 09:40:33 -385.004382 23.066441 BFGS: 146 09:40:33 -386.068209 23.461780 BFGS: 147 09:40:33 -387.154547 23.895290 BFGS: 148 09:40:33 -388.263783 24.305188 BFGS: 149 09:40:34 -389.395695 24.723816 BFGS: 150 09:40:34 -390.550828 25.150679 BFGS: 151 09:40:34 -391.729889 25.585915 BFGS: 152 09:40:34 -392.933779 26.031830 BFGS: 153 09:40:34 -394.162463 26.485682 BFGS: 154 09:40:34 -395.416652 26.947962 BFGS: 155 09:40:34 -396.697008 27.419252 BFGS: 156 09:40:35 -398.004170 27.899723 BFGS: 157 09:40:35 -399.338791 28.389476 BFGS: 158 09:40:35 -400.703249 28.947747 BFGS: 159 09:40:35 -402.097860 29.454869 BFGS: 160 09:40:35 -403.522152 29.973438 BFGS: 161 09:40:35 -404.976835 30.522098 BFGS: 162 09:40:35 -406.461627 31.049772 BFGS: 163 09:40:36 -407.978878 31.594079 BFGS: 164 09:40:36 -409.528672 32.147870 BFGS: 165 09:40:36 -411.111635 32.710480 BFGS: 166 09:40:36 -412.728436 33.281113 BFGS: 167 09:40:36 -414.381082 33.888802 BFGS: 168 09:40:36 -416.068948 34.472086 BFGS: 169 09:40:37 -417.793984 35.117412 BFGS: 170 09:40:37 -419.555767 35.705625 BFGS: 171 09:40:37 -421.355699 36.305867 BFGS: 172 09:40:37 -423.193574 36.910068 BFGS: 173 09:40:38 -425.069957 37.516944 BFGS: 174 09:40:38 -426.985416 38.151166 BFGS: 175 09:40:38 -428.941270 38.781703 BFGS: 176 09:40:39 -430.936833 39.379589 BFGS: 177 09:40:39 -432.972628 39.988819 BFGS: 178 09:40:39 -435.048349 40.574654 BFGS: 179 09:40:39 -437.164293 41.198931 BFGS: 180 09:40:40 -439.320846 41.853836 BFGS: 181 09:40:40 -441.517192 42.374821 BFGS: 182 09:40:40 -443.752210 42.880672 BFGS: 183 09:40:40 -446.024147 43.384715 BFGS: 184 09:40:41 -448.331031 43.822254 BFGS: 185 09:40:41 -450.669156 44.210872 BFGS: 186 09:40:41 -453.035633 44.541603 BFGS: 187 09:40:41 -455.427283 44.857607 BFGS: 188 09:40:41 -457.843415 45.092437 BFGS: 189 09:40:41 -460.275427 45.176499 BFGS: 190 09:40:41 -462.716888 45.197623 BFGS: 191 09:40:42 -465.157950 45.032584 BFGS: 192 09:40:42 -467.593940 44.721618 BFGS: 193 09:40:42 -470.015801 44.243340 BFGS: 194 09:40:42 -472.413402 43.542597 BFGS: 195 09:40:42 -474.775651 42.597448 BFGS: 196 09:40:43 -477.088767 41.364551 BFGS: 197 09:40:43 -479.337484 39.852541 BFGS: 198 09:40:43 -481.501845 37.891877 BFGS: 199 09:40:43 -483.561102 35.462127 BFGS: 200 09:40:43 -485.489936 32.500247 BFGS: 201 09:40:43 -487.260285 31.474509 BFGS: 202 09:40:43 -488.836208 31.671170 BFGS: 203 09:40:43 -490.184318 31.871547 BFGS: 204 09:40:43 -491.267401 32.078125 BFGS: 205 09:40:43 -492.055312 32.295873 BFGS: 206 09:40:43 -492.549526 32.537023 BFGS: 207 09:40:43 -492.782326 32.657561 BFGS: 208 09:40:43 -493.213061 32.888444 BFGS: 209 09:40:43 -493.538694 33.033469 BFGS: 210 09:40:44 -493.737758 33.043525 BFGS: 211 09:40:44 -493.809548 32.970562 BFGS: 212 09:40:44 -493.836583 32.913392 BFGS: 213 09:40:44 -493.849540 32.876878 BFGS: 214 09:40:44 -493.855651 32.856240 BFGS: 215 09:40:44 -493.858342 32.848052 BFGS: 216 09:40:44 -493.859538 32.845403 BFGS: 217 09:40:44 -493.860004 32.845825 BFGS: 218 09:40:44 -493.860182 32.847288 BFGS: 219 09:40:44 -493.860199 32.847706 BFGS: 220 09:40:44 -493.860356 32.851481 BFGS: 221 09:40:44 -493.860544 32.854285 BFGS: 222 09:40:44 -493.861252 32.861006 BFGS: 223 09:40:45 -493.862891 32.870617 BFGS: 224 09:40:45 -493.867408 32.887087 BFGS: 225 09:40:45 -493.879044 32.913471 BFGS: 226 09:40:45 -493.909851 32.957087 BFGS: 227 09:40:45 -493.990811 33.029133 BFGS: 228 09:40:45 -494.205280 33.150182 BFGS: 229 09:40:45 -494.776527 33.356543 BFGS: 230 09:40:45 -495.814676 33.594107 BFGS: 231 09:40:45 -496.951585 33.733768 BFGS: 232 09:40:45 -498.187343 34.484567 BFGS: 233 09:40:45 -499.494439 37.281219 BFGS: 234 09:40:45 -500.853546 39.537524 BFGS: 235 09:40:45 -502.251617 41.370393 BFGS: 236 09:40:45 -503.678954 42.936639 BFGS: 237 09:40:46 -505.130346 44.279474 BFGS: 238 09:40:46 -506.600661 45.461516 BFGS: 239 09:40:46 -508.086825 46.548899 BFGS: 240 09:40:46 -509.585665 47.506110 BFGS: 241 09:40:46 -511.096381 48.345731 BFGS: 242 09:40:46 -512.615996 49.078210 BFGS: 243 09:40:46 -514.143284 49.712842 BFGS: 244 09:40:46 -515.676115 50.235697 BFGS: 245 09:40:46 -517.212270 50.683352 BFGS: 246 09:40:46 -518.750836 51.063648 BFGS: 247 09:40:46 -520.290782 51.342457 BFGS: 248 09:40:47 -521.829879 51.536251 BFGS: 249 09:40:47 -523.365907 51.677007 BFGS: 250 09:40:47 -524.898033 51.765774 BFGS: 251 09:40:47 -526.424143 51.756655 BFGS: 252 09:40:47 -527.944756 51.684168 BFGS: 253 09:40:47 -529.453787 51.564048 BFGS: 254 09:40:47 -530.953046 51.367077 BFGS: 255 09:40:47 -532.439882 51.080368 BFGS: 256 09:40:47 -533.911269 50.733142 BFGS: 257 09:40:47 -535.366970 50.335701 BFGS: 258 09:40:47 -536.805826 49.856128 BFGS: 259 09:40:47 -538.222857 49.300932 BFGS: 260 09:40:47 -539.618918 48.676188 BFGS: 261 09:40:47 -540.990118 47.965051 BFGS: 262 09:40:47 -542.334509 47.168949 BFGS: 263 09:40:47 -543.649394 46.145783 BFGS: 264 09:40:48 -544.927592 45.158852 BFGS: 265 09:40:48 -546.172793 44.098000 BFGS: 266 09:40:48 -547.380026 42.935661 BFGS: 267 09:40:48 -548.546136 41.657857 BFGS: 268 09:40:48 -549.667929 40.260611 BFGS: 269 09:40:48 -550.741453 38.733228 BFGS: 270 09:40:48 -551.763040 37.066808 BFGS: 271 09:40:48 -552.728195 35.247814 BFGS: 272 09:40:48 -553.632480 33.262117 BFGS: 273 09:40:48 -554.470649 31.089766 BFGS: 274 09:40:48 -555.237208 28.706976 BFGS: 275 09:40:48 -555.926195 26.059205 BFGS: 276 09:40:48 -556.529337 23.085909 BFGS: 277 09:40:48 -557.038084 19.779878 BFGS: 278 09:40:48 -557.442653 16.058180 BFGS: 279 09:40:49 -557.731900 11.606695 BFGS: 280 09:40:49 -557.878311 6.437392 BFGS: 281 09:40:49 -557.931961 4.370173 BFGS: 282 09:40:49 -558.027415 1.037152 BFGS: 283 09:40:49 -558.040428 0.358255 BFGS: 284 09:40:49 -558.041800 0.134467 BFGS: 285 09:40:49 -558.041875 0.040939 BFGS: 286 09:40:49 -558.041886 0.001866 BFGS: 287 09:40:49 -558.041886 0.000116 BFGS: 288 09:40:49 -558.041886 0.000028 BFGS: 289 09:40:49 -558.041886 0.000001 BFGS: 290 09:40:49 -558.041886 0.000000 BFGS: 291 09:40:49 -558.041886 0.000000 BFGS: 292 09:40:50 -558.041886 0.000000 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 09:40:55 -168.899019 86.714337 BFGS: 1 09:40:55 -195.220404 8.262034 BFGS: 2 09:40:55 -196.033937 4.882556 BFGS: 3 09:40:55 -196.005084 9.849743 BFGS: 4 09:40:55 -196.552985 4.042213 BFGS: 5 09:40:55 -196.704205 1.331715 BFGS: 6 09:40:55 -196.831037 2.002458 BFGS: 7 09:40:55 -196.948673 2.662535 BFGS: 8 09:40:55 -197.071105 3.579840 BFGS: 9 09:40:55 -197.193849 4.444668 BFGS: 10 09:40:55 -197.318746 5.272106 BFGS: 11 09:40:55 -197.448428 6.064715 BFGS: 12 09:40:55 -197.583801 6.829224 BFGS: 13 09:40:55 -197.724413 7.557755 BFGS: 14 09:40:55 -197.871912 8.259869 BFGS: 15 09:40:55 -198.027681 8.939638 BFGS: 16 09:40:55 -198.193258 9.601639 BFGS: 17 09:40:55 -198.370471 10.251335 BFGS: 18 09:40:56 -198.561634 10.895349 BFGS: 19 09:40:56 -198.769881 11.541824 BFGS: 20 09:40:56 -198.999837 12.197124 BFGS: 21 09:40:56 -199.258678 12.877444 BFGS: 22 09:40:56 -199.557334 13.596703 BFGS: 23 09:40:56 -199.913668 14.377598 BFGS: 24 09:40:56 -200.355798 15.244444 BFGS: 25 09:40:56 -200.929503 16.197309 BFGS: 26 09:40:56 -201.697985 17.245303 BFGS: 27 09:40:56 -202.759381 18.424020 BFGS: 28 09:40:56 -204.261083 19.767090 BFGS: 29 09:40:56 -206.439165 21.328801 BFGS: 30 09:40:56 -209.652958 23.207251 BFGS: 31 09:40:56 -214.416504 25.470686 BFGS: 32 09:40:56 -221.278323 27.805424 BFGS: 33 09:40:56 -229.025553 28.144212 BFGS: 34 09:40:56 -234.970872 23.097018 BFGS: 35 09:40:56 -235.766674 21.628926 BFGS: 36 09:40:56 -236.207362 20.883145 BFGS: 37 09:40:56 -236.601274 20.248845 BFGS: 38 09:40:56 -236.971642 19.695834 BFGS: 39 09:40:56 -237.335259 19.196602 BFGS: 40 09:40:56 -237.701576 18.733288 BFGS: 41 09:40:56 -238.046072 18.325334 BFGS: 42 09:40:56 -238.377014 17.954986 BFGS: 43 09:40:56 -238.700701 17.608896 BFGS: 44 09:40:56 -239.020501 17.279497 BFGS: 45 09:40:56 -239.338153 16.962579 BFGS: 46 09:40:56 -239.654475 16.656101 BFGS: 47 09:40:56 -239.969826 16.359208 BFGS: 48 09:40:56 -240.284354 16.071622 BFGS: 49 09:40:56 -240.598105 15.793327 BFGS: 50 09:40:56 -240.911078 15.524439 BFGS: 51 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-402.400337 2.130232 BFGS: 419 09:41:07 -402.473756 2.074631 BFGS: 420 09:41:07 -402.547283 2.048696 BFGS: 421 09:41:07 -402.620900 2.176658 BFGS: 422 09:41:07 -402.694581 2.370914 BFGS: 423 09:41:07 -402.768288 2.577294 BFGS: 424 09:41:07 -402.841975 2.795804 BFGS: 425 09:41:07 -402.915583 3.026448 BFGS: 426 09:41:07 -402.989047 3.269237 BFGS: 427 09:41:07 -403.068490 3.524135 BFGS: 428 09:41:07 -403.151282 3.782191 BFGS: 429 09:41:07 -403.233895 4.055646 BFGS: 430 09:41:07 -403.316251 4.342855 BFGS: 431 09:41:07 -403.398256 4.643161 BFGS: 432 09:41:07 -403.479804 4.956294 BFGS: 433 09:41:07 -403.560785 5.282140 BFGS: 434 09:41:07 -403.641080 5.620642 BFGS: 435 09:41:07 -403.720569 5.971763 BFGS: 436 09:41:07 -403.799129 6.335457 BFGS: 437 09:41:08 -403.883232 6.711473 BFGS: 438 09:41:08 -403.969202 7.091824 BFGS: 439 09:41:08 -404.054136 7.488367 BFGS: 440 09:41:08 -404.139127 7.912529 BFGS: 441 09:41:08 -404.223638 8.336384 BFGS: 442 09:41:08 -404.306493 8.776999 BFGS: 443 09:41:08 -404.387579 9.232009 BFGS: 444 09:41:08 -404.466796 9.700345 BFGS: 445 09:41:08 -404.544067 10.181397 BFGS: 446 09:41:08 -404.619347 10.674671 BFGS: 447 09:41:08 -404.692637 11.179642 BFGS: 448 09:41:08 -404.763992 11.695683 BFGS: 449 09:41:08 -404.833536 12.222027 BFGS: 450 09:41:08 -404.901476 12.757737 BFGS: 451 09:41:08 -404.968116 13.301689 BFGS: 452 09:41:08 -405.033870 13.852558 BFGS: 453 09:41:08 -405.099279 14.408819 BFGS: 454 09:41:08 -405.165373 14.968765 BFGS: 455 09:41:08 -405.232416 15.536207 BFGS: 456 09:41:08 -405.301392 16.103146 BFGS: 457 09:41:08 -405.372642 16.670821 BFGS: 458 09:41:08 -405.452857 17.236256 BFGS: 459 09:41:08 -405.533968 17.813741 BFGS: 460 09:41:08 -405.620614 18.386528 BFGS: 461 09:41:08 -405.713854 18.952308 BFGS: 462 09:41:08 -405.814658 19.509864 BFGS: 463 09:41:08 -405.923883 20.058607 BFGS: 464 09:41:09 -406.042271 20.598377 BFGS: 465 09:41:09 -406.170440 21.129349 BFGS: 466 09:41:09 -406.308896 21.651961 BFGS: 467 09:41:09 -406.458045 22.166863 BFGS: 468 09:41:09 -406.619094 22.667714 BFGS: 469 09:41:09 -406.790832 23.179904 BFGS: 470 09:41:09 -406.975749 23.709144 BFGS: 471 09:41:09 -407.170662 24.232391 BFGS: 472 09:41:09 -407.374327 24.760212 BFGS: 473 09:41:09 -407.587072 25.288238 BFGS: 474 09:41:09 -407.810292 25.822773 BFGS: 475 09:41:09 -408.045708 26.368872 BFGS: 476 09:41:09 -408.288726 27.143541 BFGS: 477 09:41:09 -408.542859 27.967659 BFGS: 478 09:41:09 -408.808311 28.805344 BFGS: 479 09:41:09 -409.085275 29.658136 BFGS: 480 09:41:09 -409.373942 30.527604 BFGS: 481 09:41:09 -409.674508 31.415294 BFGS: 482 09:41:09 -409.987168 32.322728 BFGS: 483 09:41:09 -410.312358 33.235616 BFGS: 484 09:41:09 -410.649450 34.175276 BFGS: 485 09:41:09 -410.998533 35.158024 BFGS: 486 09:41:09 -411.360427 36.166234 BFGS: 487 09:41:09 -411.735317 37.201789 BFGS: 488 09:41:10 -412.123399 38.266475 BFGS: 489 09:41:10 -412.524872 39.362078 BFGS: 490 09:41:10 -412.939941 40.490417 BFGS: 491 09:41:10 -413.368813 41.653362 BFGS: 492 09:41:10 -413.812357 42.821924 BFGS: 493 09:41:10 -414.270576 43.973951 BFGS: 494 09:41:10 -414.738604 45.278965 BFGS: 495 09:41:10 -415.220515 46.625722 BFGS: 496 09:41:10 -415.716502 48.017713 BFGS: 497 09:41:10 -416.226821 49.457629 BFGS: 498 09:41:10 -416.751759 50.947975 BFGS: 499 09:41:10 -417.291621 52.491232 BFGS: 500 09:41:10 -417.846735 54.089921 BFGS: 501 09:41:10 -418.417443 55.746625 BFGS: 502 09:41:10 -419.006134 57.344026 BFGS: 503 09:41:10 -419.606739 59.148146 BFGS: 504 09:41:10 -420.223250 61.017606 BFGS: 505 09:41:10 -420.856034 62.956798 BFGS: 506 09:41:10 -421.505610 64.964668 BFGS: 507 09:41:10 -422.172478 67.049468 BFGS: 508 09:41:10 -422.858278 69.128094 BFGS: 509 09:41:10 -423.560085 71.366948 BFGS: 510 09:41:10 -424.279496 73.732023 BFGS: 511 09:41:11 -425.017903 76.188835 BFGS: 512 09:41:11 -425.776177 78.738876 BFGS: 513 09:41:11 -426.555615 81.366824 BFGS: 514 09:41:11 -427.356933 84.099295 BFGS: 515 09:41:11 -428.179801 86.953907 BFGS: 516 09:41:11 -429.026479 89.915911 BFGS: 517 09:41:11 -429.898511 92.982815 BFGS: 518 09:41:11 -430.799033 96.078965 BFGS: 519 09:41:11 -431.727813 99.296623 BFGS: 520 09:41:11 -432.679852 102.750532 BFGS: 521 09:41:11 -433.662607 106.363318 BFGS: 522 09:41:11 -434.679034 110.107014 BFGS: 523 09:41:11 -435.732354 113.982154 BFGS: 524 09:41:11 -436.833935 117.821103 BFGS: 525 09:41:11 -437.969274 121.974747 BFGS: 526 09:41:11 -439.154360 126.284189 BFGS: 527 09:41:11 -440.397136 130.715560 BFGS: 528 09:41:11 -441.706753 135.260051 BFGS: 529 09:41:11 -443.095086 139.903011 BFGS: 530 09:41:11 -444.577746 144.621970 BFGS: 531 09:41:11 -446.178424 149.274087 BFGS: 532 09:41:12 -447.915663 154.026321 BFGS: 533 09:41:12 -449.836041 158.643641 BFGS: 534 09:41:12 -451.987189 163.116860 BFGS: 535 09:41:12 -454.446500 167.333730 BFGS: 536 09:41:12 -457.345349 170.917555 BFGS: 537 09:41:12 -460.879661 173.492590 BFGS: 538 09:41:12 -465.361778 174.378804 BFGS: 539 09:41:12 -470.993860 172.111095 BFGS: 540 09:41:12 -478.833389 164.112310 BFGS: 541 09:41:12 -492.149833 142.606582 BFGS: 542 09:41:12 -514.526866 86.697333 BFGS: 543 09:41:12 -520.715875 64.848792 BFGS: 544 09:41:12 -524.598160 53.356321 BFGS: 545 09:41:12 -527.533076 45.771510 BFGS: 546 09:41:12 -529.983259 40.249865 BFGS: 547 09:41:12 -532.131111 35.982671 BFGS: 548 09:41:12 -534.066277 32.556107 BFGS: 549 09:41:12 -535.838169 29.728688 BFGS: 550 09:41:12 -537.478263 27.987349 BFGS: 551 09:41:13 -539.002933 27.275153 BFGS: 552 09:41:13 -540.425117 26.502234 BFGS: 553 09:41:13 -541.751238 25.684443 BFGS: 554 09:41:13 -542.985912 24.818614 BFGS: 555 09:41:13 -544.131793 23.901685 BFGS: 556 09:41:13 -545.190076 22.930622 BFGS: 557 09:41:13 -546.161265 21.895341 BFGS: 558 09:41:13 -547.047481 20.805001 BFGS: 559 09:41:13 -547.842664 20.596146 BFGS: 560 09:41:13 -548.545608 21.157070 BFGS: 561 09:41:13 -549.155354 21.658727 BFGS: 562 09:41:13 -549.667151 22.114813 BFGS: 563 09:41:13 -550.078544 22.513749 BFGS: 564 09:41:13 -550.386647 22.841937 BFGS: 565 09:41:13 -550.589254 23.081527 BFGS: 566 09:41:13 -550.687848 23.153502 BFGS: 567 09:41:13 -550.713494 23.018812 BFGS: 568 09:41:13 -550.800676 22.181378 BFGS: 569 09:41:13 -550.848660 21.540722 BFGS: 570 09:41:14 -550.898030 20.819139 BFGS: 571 09:41:14 -550.930703 20.505206 BFGS: 572 09:41:14 -550.995577 20.146738 BFGS: 573 09:41:14 -551.137907 19.596511 BFGS: 574 09:41:14 -551.491966 18.398631 BFGS: 575 09:41:14 -552.290208 15.721078 BFGS: 576 09:41:14 -553.848212 14.051677 BFGS: 577 09:41:14 -554.971489 12.676035 BFGS: 578 09:41:14 -555.779022 11.139238 BFGS: 579 09:41:14 -556.445621 9.489997 BFGS: 580 09:41:14 -556.998374 7.736881 BFGS: 581 09:41:14 -557.441705 5.883483 BFGS: 582 09:41:14 -557.769842 3.992415 BFGS: 583 09:41:14 -557.973047 2.071113 BFGS: 584 09:41:14 -558.040913 0.477842 BFGS: 585 09:41:14 -558.041350 0.268105 BFGS: 586 09:41:14 -558.041657 0.126074 BFGS: 587 09:41:14 -558.041840 0.058565 BFGS: 588 09:41:14 -558.041879 0.026708 BFGS: 589 09:41:15 -558.041885 0.005143 BFGS: 590 09:41:15 -558.041886 0.001331 BFGS: 591 09:41:15 -558.041886 0.000243 BFGS: 592 09:41:15 -558.041886 0.000025 BFGS: 593 09:41:15 -558.041886 0.000006 BFGS: 594 09:41:15 -558.041886 0.000002 BFGS: 595 09:41:15 -558.041886 0.000001 BFGS: 596 09:41:15 -558.041886 0.000000 BFGS: 597 09:41:15 -558.041886 0.000000 BFGS: 598 09:41:15 -558.041886 0.000000 BFGS: 599 09:41:15 -558.041886 0.000000 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.