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 16:38:47 -206.643976 128.738466 BFGS: 1 16:38:47 -233.225548 20.927569 BFGS: 2 16:38:48 -239.937975 21.292017 BFGS: 3 16:38:48 -242.032389 19.091490 BFGS: 4 16:38:48 -244.053556 15.006705 BFGS: 5 16:38:49 -245.300588 11.778600 BFGS: 6 16:38:49 -246.295641 8.894393 BFGS: 7 16:38:49 -247.012658 6.568221 BFGS: 8 16:38:49 -247.541999 4.496800 BFGS: 9 16:38:49 -247.911053 2.763871 BFGS: 10 16:38:49 -248.169224 1.863433 BFGS: 11 16:38:49 -248.359263 1.725648 BFGS: 12 16:38:50 -248.525780 2.686521 BFGS: 13 16:38:50 -248.692174 3.503266 BFGS: 14 16:38:51 -248.868110 4.257095 BFGS: 15 16:38:51 -249.053663 4.964724 BFGS: 16 16:38:51 -249.236203 5.675204 BFGS: 17 16:38:51 -249.417457 6.398197 BFGS: 18 16:38:52 -249.598587 7.126896 BFGS: 19 16:38:52 -249.780710 7.865801 BFGS: 20 16:38:52 -249.966546 8.580041 BFGS: 21 16:38:52 -250.161399 9.326162 BFGS: 22 16:38:52 -250.362210 10.094425 BFGS: 23 16:38:52 -250.571538 10.860227 BFGS: 24 16:38:52 -250.790379 11.635244 BFGS: 25 16:38:52 -251.021018 12.410975 BFGS: 26 16:38:52 -251.266229 13.200110 BFGS: 27 16:38:52 -251.528300 13.984215 BFGS: 28 16:38:52 -251.806263 14.765683 BFGS: 29 16:38:53 -252.100245 15.519147 BFGS: 30 16:38:53 -252.412845 16.272535 BFGS: 31 16:38:53 -252.744789 17.002785 BFGS: 32 16:38:53 -253.098793 17.715421 BFGS: 33 16:38:54 -253.474203 18.377316 BFGS: 34 16:38:54 -253.874235 19.034826 BFGS: 35 16:38:54 -254.298747 19.634566 BFGS: 36 16:38:55 -254.752784 20.229837 BFGS: 37 16:38:55 -255.233164 20.757188 BFGS: 38 16:38:56 -255.744589 21.278442 BFGS: 39 16:38:56 -256.285611 21.731268 BFGS: 40 16:38:57 -256.861193 22.171425 BFGS: 41 16:38:57 -257.470194 22.544804 BFGS: 42 16:38:57 -258.117572 22.898056 BFGS: 43 16:38:58 -258.802535 23.184287 BFGS: 44 16:38:59 -259.530110 23.448596 BFGS: 45 16:38:59 -260.299507 23.648317 BFGS: 46 16:38:59 -261.116309 23.816558 BFGS: 47 16:39:00 -261.978588 23.926387 BFGS: 48 16:39:00 -262.890637 23.998888 BFGS: 49 16:39:01 -263.850354 24.014491 BFGS: 50 16:39:01 -264.860377 23.987948 BFGS: 51 16:39:02 -265.920723 23.925197 BFGS: 52 16:39:03 -267.033828 23.817136 BFGS: 53 16:39:03 -268.199677 23.660025 BFGS: 54 16:39:04 -269.417703 23.439620 BFGS: 55 16:39:04 -270.686625 23.171501 BFGS: 56 16:39:04 -272.006635 22.859155 BFGS: 57 16:39:05 -273.377141 22.502233 BFGS: 58 16:39:05 -274.797716 22.102775 BFGS: 59 16:39:06 -276.267581 21.661834 BFGS: 60 16:39:06 -277.785919 21.181152 BFGS: 61 16:39:07 -279.351747 20.662317 BFGS: 62 16:39:07 -280.964376 20.105059 BFGS: 63 16:39:08 -282.622542 19.511084 BFGS: 64 16:39:08 -284.328052 20.185042 BFGS: 65 16:39:09 -286.076195 21.018389 BFGS: 66 16:39:09 -287.866658 21.825904 BFGS: 67 16:39:10 -289.697638 22.627644 BFGS: 68 16:39:10 -291.567759 23.422637 BFGS: 69 16:39:10 -293.475713 24.209266 BFGS: 70 16:39:11 -295.420061 24.985195 BFGS: 71 16:39:11 -297.400083 25.768240 BFGS: 72 16:39:12 -299.412838 26.526191 BFGS: 73 16:39:12 -301.458411 27.253488 BFGS: 74 16:39:13 -303.536975 27.957197 BFGS: 75 16:39:13 -305.642806 28.648315 BFGS: 76 16:39:14 -307.772897 29.281090 BFGS: 77 16:39:14 -309.924861 29.869416 BFGS: 78 16:39:15 -312.094655 30.403759 BFGS: 79 16:39:16 -314.277428 30.873059 BFGS: 80 16:39:16 -316.468064 31.304336 BFGS: 81 16:39:17 -318.657986 31.603356 BFGS: 82 16:39:17 -320.842414 31.797008 BFGS: 83 16:39:17 -323.014886 31.911987 BFGS: 84 16:39:18 -325.165884 31.852492 BFGS: 85 16:39:18 -327.291784 31.651546 BFGS: 86 16:39:19 -329.384728 31.302228 BFGS: 87 16:39:19 -331.441013 30.821014 BFGS: 88 16:39:20 -333.457224 30.191986 BFGS: 89 16:39:20 -335.436722 29.403155 BFGS: 90 16:39:21 -337.378295 28.484865 BFGS: 91 16:39:21 -339.179049 27.508856 BFGS: 92 16:39:22 -340.856474 26.496311 BFGS: 93 16:39:22 -342.425721 25.461245 BFGS: 94 16:39:23 -343.899869 24.412906 BFGS: 95 16:39:23 -345.290931 23.357996 BFGS: 96 16:39:24 -346.610577 22.302011 BFGS: 97 16:39:24 -347.760844 21.346828 BFGS: 98 16:39:25 -348.778836 20.487297 BFGS: 99 16:39:25 -349.698983 19.709886 BFGS: 100 16:39:26 -350.546764 19.001842 BFGS: 101 16:39:26 -351.340040 18.374807 BFGS: 102 16:39:27 -352.094310 17.772376 BFGS: 103 16:39:27 -352.819151 17.224594 BFGS: 104 16:39:28 -353.521422 16.690200 BFGS: 105 16:39:28 -354.208389 16.197171 BFGS: 106 16:39:28 -354.882603 15.704989 BFGS: 107 16:39:28 -355.548675 15.225507 BFGS: 108 16:39:29 -356.208481 14.755312 BFGS: 109 16:39:29 -356.863913 14.290728 BFGS: 110 16:39:30 -357.516546 13.828054 BFGS: 111 16:39:30 -358.170908 13.600122 BFGS: 112 16:39:30 -358.828040 13.848564 BFGS: 113 16:39:31 -359.485578 14.090308 BFGS: 114 16:39:31 -360.144090 14.328251 BFGS: 115 16:39:32 -360.806050 14.564957 BFGS: 116 16:39:32 -361.471657 14.806575 BFGS: 117 16:39:32 -362.140884 15.039267 BFGS: 118 16:39:33 -362.811781 15.269786 BFGS: 119 16:39:33 -363.485750 15.497888 BFGS: 120 16:39:34 -364.163909 15.723251 BFGS: 121 16:39:34 -364.847287 15.945675 BFGS: 122 16:39:35 -365.536892 16.165032 BFGS: 123 16:39:35 -366.233717 16.381259 BFGS: 124 16:39:36 -366.938733 16.594349 BFGS: 125 16:39:36 -367.652882 16.804342 BFGS: 126 16:39:37 -368.377065 17.015960 BFGS: 127 16:39:37 -369.112519 17.220221 BFGS: 128 16:39:37 -369.859422 17.421571 BFGS: 129 16:39:37 -370.619426 17.629793 BFGS: 130 16:39:37 -371.394441 17.867386 BFGS: 131 16:39:38 -372.183639 18.170017 BFGS: 132 16:39:38 -372.987316 18.479284 BFGS: 133 16:39:38 -373.806329 18.792784 BFGS: 134 16:39:38 -374.641550 19.113436 BFGS: 135 16:39:38 -375.493000 19.440322 BFGS: 136 16:39:38 -376.361056 19.769073 BFGS: 137 16:39:38 -377.246258 20.103316 BFGS: 138 16:39:38 -378.149061 20.443007 BFGS: 139 16:39:39 -379.069911 20.788210 BFGS: 140 16:39:39 -380.009081 21.141127 BFGS: 141 16:39:39 -380.967305 21.498214 BFGS: 142 16:39:40 -381.944935 21.862602 BFGS: 143 16:39:40 -382.942367 22.233747 BFGS: 144 16:39:41 -383.961264 22.676859 BFGS: 145 16:39:41 -385.004382 23.066441 BFGS: 146 16:39:42 -386.068209 23.461780 BFGS: 147 16:39:42 -387.154547 23.895290 BFGS: 148 16:39:43 -388.263783 24.305188 BFGS: 149 16:39:43 -389.395695 24.723816 BFGS: 150 16:39:44 -390.550828 25.150679 BFGS: 151 16:39:44 -391.729889 25.585915 BFGS: 152 16:39:44 -392.933779 26.031830 BFGS: 153 16:39:45 -394.162463 26.485682 BFGS: 154 16:39:45 -395.416652 26.947962 BFGS: 155 16:39:46 -396.697008 27.419252 BFGS: 156 16:39:46 -398.004170 27.899723 BFGS: 157 16:39:46 -399.338791 28.389476 BFGS: 158 16:39:47 -400.703249 28.947747 BFGS: 159 16:39:47 -402.097860 29.454869 BFGS: 160 16:39:48 -403.522152 29.973438 BFGS: 161 16:39:48 -404.976835 30.522098 BFGS: 162 16:39:49 -406.461627 31.049772 BFGS: 163 16:39:49 -407.978878 31.594079 BFGS: 164 16:39:50 -409.528672 32.147870 BFGS: 165 16:39:50 -411.111635 32.710480 BFGS: 166 16:39:50 -412.728436 33.281113 BFGS: 167 16:39:51 -414.381082 33.888802 BFGS: 168 16:39:51 -416.068948 34.472086 BFGS: 169 16:39:51 -417.793984 35.117412 BFGS: 170 16:39:51 -419.555767 35.705625 BFGS: 171 16:39:51 -421.355699 36.305867 BFGS: 172 16:39:52 -423.193574 36.910068 BFGS: 173 16:39:52 -425.069957 37.516944 BFGS: 174 16:39:52 -426.985416 38.151166 BFGS: 175 16:39:52 -428.941270 38.781703 BFGS: 176 16:39:52 -430.936833 39.379589 BFGS: 177 16:39:52 -432.972628 39.988819 BFGS: 178 16:39:52 -435.048349 40.574654 BFGS: 179 16:39:52 -437.164293 41.198931 BFGS: 180 16:39:53 -439.320846 41.853836 BFGS: 181 16:39:53 -441.517192 42.374821 BFGS: 182 16:39:53 -443.752210 42.880672 BFGS: 183 16:39:53 -446.024147 43.384715 BFGS: 184 16:39:54 -448.331031 43.822254 BFGS: 185 16:39:54 -450.669156 44.210872 BFGS: 186 16:39:54 -453.035633 44.541603 BFGS: 187 16:39:54 -455.427283 44.857607 BFGS: 188 16:39:54 -457.843415 45.092437 BFGS: 189 16:39:54 -460.275427 45.176499 BFGS: 190 16:39:54 -462.716888 45.197623 BFGS: 191 16:39:54 -465.157950 45.032584 BFGS: 192 16:39:54 -467.593940 44.721618 BFGS: 193 16:39:54 -470.015801 44.243340 BFGS: 194 16:39:54 -472.413402 43.542597 BFGS: 195 16:39:54 -474.775651 42.597448 BFGS: 196 16:39:54 -477.088767 41.364551 BFGS: 197 16:39:55 -479.337484 39.852541 BFGS: 198 16:39:55 -481.501845 37.891877 BFGS: 199 16:39:55 -483.561102 35.462127 BFGS: 200 16:39:55 -485.489936 32.500247 BFGS: 201 16:39:56 -487.260285 31.474509 BFGS: 202 16:39:56 -488.836208 31.671170 BFGS: 203 16:39:56 -490.184318 31.871547 BFGS: 204 16:39:56 -491.267401 32.078125 BFGS: 205 16:39:56 -492.055312 32.295873 BFGS: 206 16:39:56 -492.549526 32.537023 BFGS: 207 16:39:56 -492.782326 32.657561 BFGS: 208 16:39:56 -493.213061 32.888444 BFGS: 209 16:39:56 -493.538694 33.033469 BFGS: 210 16:39:57 -493.737758 33.043525 BFGS: 211 16:39:57 -493.809548 32.970562 BFGS: 212 16:39:57 -493.836583 32.913392 BFGS: 213 16:39:57 -493.849540 32.876878 BFGS: 214 16:39:57 -493.855651 32.856240 BFGS: 215 16:39:57 -493.858342 32.848052 BFGS: 216 16:39:57 -493.859538 32.845403 BFGS: 217 16:39:57 -493.860004 32.845825 BFGS: 218 16:39:57 -493.860182 32.847288 BFGS: 219 16:39:57 -493.860199 32.847706 BFGS: 220 16:39:57 -493.860356 32.851481 BFGS: 221 16:39:57 -493.860544 32.854285 BFGS: 222 16:39:57 -493.861252 32.861006 BFGS: 223 16:39:57 -493.862891 32.870617 BFGS: 224 16:39:57 -493.867408 32.887087 BFGS: 225 16:39:57 -493.879044 32.913471 BFGS: 226 16:39:57 -493.909851 32.957087 BFGS: 227 16:39:57 -493.990811 33.029133 BFGS: 228 16:39:57 -494.205280 33.150182 BFGS: 229 16:39:58 -494.776527 33.356543 BFGS: 230 16:39:58 -495.814676 33.594107 BFGS: 231 16:39:58 -496.951585 33.733768 BFGS: 232 16:39:58 -498.187343 34.484567 BFGS: 233 16:39:58 -499.494439 37.281219 BFGS: 234 16:39:58 -500.853546 39.537524 BFGS: 235 16:39:58 -502.251617 41.370393 BFGS: 236 16:39:58 -503.678954 42.936639 BFGS: 237 16:39:58 -505.130346 44.279474 BFGS: 238 16:39:58 -506.600661 45.461516 BFGS: 239 16:39:58 -508.086825 46.548899 BFGS: 240 16:39:58 -509.585665 47.506110 BFGS: 241 16:39:58 -511.096381 48.345731 BFGS: 242 16:39:58 -512.615996 49.078210 BFGS: 243 16:39:58 -514.143284 49.712843 BFGS: 244 16:39:58 -515.676115 50.235697 BFGS: 245 16:39:58 -517.212270 50.683352 BFGS: 246 16:39:58 -518.750836 51.063648 BFGS: 247 16:39:59 -520.290782 51.342457 BFGS: 248 16:39:59 -521.829879 51.536251 BFGS: 249 16:39:59 -523.365907 51.677008 BFGS: 250 16:39:59 -524.898033 51.765774 BFGS: 251 16:39:59 -526.424143 51.756655 BFGS: 252 16:39:59 -527.944756 51.684168 BFGS: 253 16:39:59 -529.453787 51.564048 BFGS: 254 16:39:59 -530.953046 51.367077 BFGS: 255 16:39:59 -532.439882 51.080368 BFGS: 256 16:39:59 -533.911269 50.733142 BFGS: 257 16:39:59 -535.366970 50.335701 BFGS: 258 16:39:59 -536.805826 49.856128 BFGS: 259 16:39:59 -538.222857 49.300932 BFGS: 260 16:39:59 -539.618918 48.676189 BFGS: 261 16:39:59 -540.990118 47.965051 BFGS: 262 16:39:59 -542.334509 47.168949 BFGS: 263 16:39:59 -543.649394 46.145783 BFGS: 264 16:39:59 -544.927592 45.158852 BFGS: 265 16:40:00 -546.172793 44.098000 BFGS: 266 16:40:00 -547.380026 42.935661 BFGS: 267 16:40:00 -548.546136 41.657857 BFGS: 268 16:40:00 -549.667929 40.260611 BFGS: 269 16:40:00 -550.741453 38.733228 BFGS: 270 16:40:00 -551.763040 37.066808 BFGS: 271 16:40:00 -552.728195 35.247814 BFGS: 272 16:40:00 -553.632480 33.262117 BFGS: 273 16:40:00 -554.470649 31.089766 BFGS: 274 16:40:00 -555.237208 28.706977 BFGS: 275 16:40:00 -555.926195 26.059205 BFGS: 276 16:40:00 -556.529337 23.085909 BFGS: 277 16:40:00 -557.038084 19.779878 BFGS: 278 16:40:00 -557.442653 16.058180 BFGS: 279 16:40:00 -557.731900 11.606695 BFGS: 280 16:40:00 -557.878311 6.437392 BFGS: 281 16:40:00 -557.931961 4.370173 BFGS: 282 16:40:00 -558.027415 1.037152 BFGS: 283 16:40:00 -558.040428 0.358255 BFGS: 284 16:40:00 -558.041800 0.134467 BFGS: 285 16:40:01 -558.041875 0.040939 BFGS: 286 16:40:01 -558.041886 0.001866 BFGS: 287 16:40:01 -558.041886 0.000116 BFGS: 288 16:40:01 -558.041886 0.000028 BFGS: 289 16:40:01 -558.041886 0.000001 BFGS: 290 16:40:01 -558.041886 0.000000 BFGS: 291 16:40:01 -558.041886 0.000000 BFGS: 292 16:40:01 -558.041886 0.000000 Minimization converged after 292 steps. Maximum force component: 8.21763317179617e-09 eV/Angstrom Maximum stress component: 1.0588851753032555e-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([[5.788016545895212, -2.1560009967395898e-35, 0.0], [-1.8426537922382244e-37, 2.8940082729483194, 0.0], [0.0, 0.0, 2.894008272939515]]) forces = [[ 7.30550395e-29 2.73956398e-29 8.21763317e-09] [ 1.96335419e-28 -8.21869195e-29 8.21763317e-09] [ 6.39231596e-29 -7.30550395e-29 -8.21763317e-09] [ 2.92220158e-28 5.47912797e-29 -8.21763317e-09] [-3.19615798e-28 -4.56593997e-29 -8.21763317e-09] [ 2.19165119e-28 2.73956398e-29 -8.21763317e-09] [-4.65151212e-66 7.30550395e-29 8.21763317e-09] [-2.92220158e-28 -5.47912797e-29 8.21763317e-09] [-2.38536167e-46 3.74636649e-09 7.74802887e-10] [ 2.38536167e-46 -3.74636649e-09 7.74802887e-10] [-2.38536167e-46 3.74636649e-09 -7.74802887e-10] [ 2.38536167e-46 -3.74636649e-09 -7.74802887e-10] [-2.38536167e-46 3.74636649e-09 7.74802887e-10] [ 2.38536167e-46 -3.74636649e-09 7.74802887e-10] [-2.38536167e-46 3.74636649e-09 -7.74802887e-10] [ 2.38536167e-46 -3.74636649e-09 -7.74802887e-10]] stress = [-1.01941095e-10 -1.75609713e-11 -1.05888518e-09 0.00000000e+00 0.00000000e+00 -2.94341107e-33] energy per atom = -34.87761785414819 =============================================== ==== 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 16:40:07 -168.899019 86.714337 BFGS: 1 16:40:08 -195.220404 8.262034 BFGS: 2 16:40:08 -196.033937 4.882556 BFGS: 3 16:40:08 -196.005084 9.849743 BFGS: 4 16:40:08 -196.552985 4.042213 BFGS: 5 16:40:08 -196.704205 1.331715 BFGS: 6 16:40:08 -196.831037 2.002458 BFGS: 7 16:40:08 -196.948673 2.662535 BFGS: 8 16:40:08 -197.071105 3.579840 BFGS: 9 16:40:09 -197.193849 4.444668 BFGS: 10 16:40:09 -197.318746 5.272106 BFGS: 11 16:40:09 -197.448428 6.064715 BFGS: 12 16:40:09 -197.583801 6.829224 BFGS: 13 16:40:09 -197.724413 7.557755 BFGS: 14 16:40:09 -197.871912 8.259869 BFGS: 15 16:40:09 -198.027681 8.939638 BFGS: 16 16:40:09 -198.193258 9.601639 BFGS: 17 16:40:09 -198.370471 10.251335 BFGS: 18 16:40:09 -198.561634 10.895349 BFGS: 19 16:40:09 -198.769881 11.541824 BFGS: 20 16:40:09 -198.999837 12.197124 BFGS: 21 16:40:09 -199.258678 12.877444 BFGS: 22 16:40:09 -199.557334 13.596703 BFGS: 23 16:40:09 -199.913668 14.377598 BFGS: 24 16:40:09 -200.355798 15.244444 BFGS: 25 16:40:09 -200.929503 16.197309 BFGS: 26 16:40:09 -201.697985 17.245303 BFGS: 27 16:40:09 -202.759381 18.424020 BFGS: 28 16:40:09 -204.261083 19.767090 BFGS: 29 16:40:09 -206.439165 21.328801 BFGS: 30 16:40:09 -209.652958 23.207251 BFGS: 31 16:40:09 -214.416504 25.470686 BFGS: 32 16:40:09 -221.278323 27.805424 BFGS: 33 16:40:09 -229.025553 28.144212 BFGS: 34 16:40:09 -234.970872 23.097018 BFGS: 35 16:40:09 -235.766674 21.628926 BFGS: 36 16:40:10 -236.207362 20.883145 BFGS: 37 16:40:10 -236.601274 20.248845 BFGS: 38 16:40:10 -236.971642 19.695834 BFGS: 39 16:40:10 -237.335259 19.196602 BFGS: 40 16:40:10 -237.701576 18.733288 BFGS: 41 16:40:10 -238.046072 18.325334 BFGS: 42 16:40:10 -238.377014 17.954986 BFGS: 43 16:40:10 -238.700701 17.608896 BFGS: 44 16:40:10 -239.020501 17.279497 BFGS: 45 16:40:10 -239.338153 16.962579 BFGS: 46 16:40:10 -239.654475 16.656101 BFGS: 47 16:40:10 -239.969826 16.359208 BFGS: 48 16:40:10 -240.284354 16.071622 BFGS: 49 16:40:10 -240.598105 15.793327 BFGS: 50 16:40:10 -240.911078 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-399.234916 10.478518 BFGS: 369 16:40:24 -399.301732 10.297567 BFGS: 370 16:40:24 -399.367590 10.126557 BFGS: 371 16:40:25 -399.432738 9.958682 BFGS: 372 16:40:25 -399.497286 9.791603 BFGS: 373 16:40:25 -399.561290 9.624446 BFGS: 374 16:40:25 -399.624780 9.456849 BFGS: 375 16:40:25 -399.687771 9.288651 BFGS: 376 16:40:25 -399.750277 9.119769 BFGS: 377 16:40:25 -399.812305 8.950161 BFGS: 378 16:40:25 -399.873862 8.779803 BFGS: 379 16:40:25 -399.934956 8.608685 BFGS: 380 16:40:25 -399.995594 8.436802 BFGS: 381 16:40:25 -400.055782 8.264156 BFGS: 382 16:40:25 -400.115527 8.090751 BFGS: 383 16:40:25 -400.174837 7.916596 BFGS: 384 16:40:25 -400.233719 7.741703 BFGS: 385 16:40:25 -400.292182 7.566086 BFGS: 386 16:40:25 -400.350234 7.389764 BFGS: 387 16:40:25 -400.407884 7.212757 BFGS: 388 16:40:25 -400.465143 7.035089 BFGS: 389 16:40:26 -400.523102 6.856787 BFGS: 390 16:40:26 -400.583581 6.688328 BFGS: 391 16:40:26 -400.644223 6.501845 BFGS: 392 16:40:26 -400.704368 6.319496 BFGS: 393 16:40:26 -400.764147 6.138936 BFGS: 394 16:40:26 -400.823636 5.959122 BFGS: 395 16:40:26 -400.882879 5.779594 BFGS: 396 16:40:26 -400.941908 5.600169 BFGS: 397 16:40:26 -401.000750 5.420801 BFGS: 398 16:40:26 -401.059428 5.241515 BFGS: 399 16:40:26 -401.117964 5.062380 BFGS: 400 16:40:26 -401.176381 4.883494 BFGS: 401 16:40:26 -401.240024 4.728930 BFGS: 402 16:40:26 -401.308614 4.508076 BFGS: 403 16:40:26 -401.376094 4.306684 BFGS: 404 16:40:26 -401.443038 4.117476 BFGS: 405 16:40:26 -401.509758 3.936245 BFGS: 406 16:40:27 -401.576443 3.760624 BFGS: 407 16:40:27 -401.643215 3.589427 BFGS: 408 16:40:27 -401.710152 3.422234 BFGS: 409 16:40:27 -401.777310 3.259123 BFGS: 410 16:40:27 -401.844734 3.100527 BFGS: 411 16:40:27 -401.912458 2.947172 BFGS: 412 16:40:27 -401.980513 2.800054 BFGS: 413 16:40:27 -402.048924 2.660448 BFGS: 414 16:40:27 -402.117709 2.529937 BFGS: 415 16:40:27 -402.186883 2.410433 BFGS: 416 16:40:27 -402.256454 2.304181 BFGS: 417 16:40:27 -402.327047 2.213717 BFGS: 418 16:40:27 -402.400337 2.130232 BFGS: 419 16:40:27 -402.473756 2.074631 BFGS: 420 16:40:27 -402.547283 2.048696 BFGS: 421 16:40:27 -402.620900 2.176658 BFGS: 422 16:40:27 -402.694581 2.370914 BFGS: 423 16:40:28 -402.768288 2.577294 BFGS: 424 16:40:28 -402.841975 2.795804 BFGS: 425 16:40:28 -402.915583 3.026448 BFGS: 426 16:40:28 -402.989047 3.269237 BFGS: 427 16:40:28 -403.068490 3.524135 BFGS: 428 16:40:28 -403.151282 3.782191 BFGS: 429 16:40:28 -403.233895 4.055646 BFGS: 430 16:40:28 -403.316251 4.342855 BFGS: 431 16:40:28 -403.398256 4.643160 BFGS: 432 16:40:28 -403.479804 4.956293 BFGS: 433 16:40:28 -403.560785 5.282139 BFGS: 434 16:40:28 -403.641080 5.620642 BFGS: 435 16:40:28 -403.720569 5.971762 BFGS: 436 16:40:28 -403.799129 6.335457 BFGS: 437 16:40:29 -403.883232 6.711473 BFGS: 438 16:40:29 -403.969202 7.091823 BFGS: 439 16:40:29 -404.054136 7.488367 BFGS: 440 16:40:29 -404.139127 7.912529 BFGS: 441 16:40:29 -404.223638 8.336384 BFGS: 442 16:40:29 -404.306493 8.776998 BFGS: 443 16:40:29 -404.387579 9.232008 BFGS: 444 16:40:29 -404.466796 9.700344 BFGS: 445 16:40:29 -404.544067 10.181396 BFGS: 446 16:40:29 -404.619347 10.674670 BFGS: 447 16:40:29 -404.692637 11.179641 BFGS: 448 16:40:29 -404.763992 11.695682 BFGS: 449 16:40:29 -404.833536 12.222026 BFGS: 450 16:40:29 -404.901476 12.757736 BFGS: 451 16:40:29 -404.968116 13.301688 BFGS: 452 16:40:30 -405.033870 13.852557 BFGS: 453 16:40:30 -405.099279 14.408818 BFGS: 454 16:40:30 -405.165373 14.968764 BFGS: 455 16:40:30 -405.232417 15.536206 BFGS: 456 16:40:30 -405.301392 16.103145 BFGS: 457 16:40:30 -405.372642 16.670820 BFGS: 458 16:40:30 -405.452857 17.236255 BFGS: 459 16:40:30 -405.533968 17.813741 BFGS: 460 16:40:30 -405.620614 18.386528 BFGS: 461 16:40:30 -405.713855 18.952307 BFGS: 462 16:40:31 -405.814658 19.509864 BFGS: 463 16:40:31 -405.923884 20.058607 BFGS: 464 16:40:31 -406.042271 20.598377 BFGS: 465 16:40:31 -406.170440 21.129349 BFGS: 466 16:40:31 -406.308896 21.651961 BFGS: 467 16:40:31 -406.458045 22.166863 BFGS: 468 16:40:31 -406.619094 22.667714 BFGS: 469 16:40:31 -406.790832 23.179904 BFGS: 470 16:40:31 -406.975749 23.709144 BFGS: 471 16:40:32 -407.170662 24.232391 BFGS: 472 16:40:32 -407.374327 24.760212 BFGS: 473 16:40:32 -407.587072 25.288239 BFGS: 474 16:40:32 -407.810292 25.822773 BFGS: 475 16:40:32 -408.045708 26.368872 BFGS: 476 16:40:32 -408.288726 27.143541 BFGS: 477 16:40:32 -408.542859 27.967659 BFGS: 478 16:40:32 -408.808311 28.805344 BFGS: 479 16:40:33 -409.085274 29.658136 BFGS: 480 16:40:33 -409.373942 30.527604 BFGS: 481 16:40:33 -409.674508 31.415294 BFGS: 482 16:40:33 -409.987168 32.322729 BFGS: 483 16:40:33 -410.312358 33.235617 BFGS: 484 16:40:33 -410.649450 34.175276 BFGS: 485 16:40:33 -410.998532 35.158025 BFGS: 486 16:40:34 -411.360426 36.166235 BFGS: 487 16:40:34 -411.735317 37.201790 BFGS: 488 16:40:34 -412.123398 38.266476 BFGS: 489 16:40:34 -412.524871 39.362079 BFGS: 490 16:40:34 -412.939940 40.490418 BFGS: 491 16:40:34 -413.368813 41.653363 BFGS: 492 16:40:34 -413.812357 42.821925 BFGS: 493 16:40:34 -414.270576 43.973952 BFGS: 494 16:40:35 -414.738604 45.278967 BFGS: 495 16:40:35 -415.220514 46.625724 BFGS: 496 16:40:35 -415.716502 48.017715 BFGS: 497 16:40:35 -416.226821 49.457631 BFGS: 498 16:40:35 -416.751758 50.947977 BFGS: 499 16:40:35 -417.291621 52.491234 BFGS: 500 16:40:35 -417.846734 54.089924 BFGS: 501 16:40:35 -418.417443 55.746627 BFGS: 502 16:40:35 -419.006133 57.344029 BFGS: 503 16:40:35 -419.606738 59.148149 BFGS: 504 16:40:35 -420.223249 61.017609 BFGS: 505 16:40:35 -420.856033 62.956802 BFGS: 506 16:40:35 -421.505609 64.964672 BFGS: 507 16:40:35 -422.172477 67.049472 BFGS: 508 16:40:35 -422.858277 69.128099 BFGS: 509 16:40:35 -423.560084 71.366953 BFGS: 510 16:40:35 -424.279495 73.732028 BFGS: 511 16:40:35 -425.017902 76.188841 BFGS: 512 16:40:36 -425.776176 78.738882 BFGS: 513 16:40:36 -426.555615 81.366830 BFGS: 514 16:40:36 -427.356932 84.099301 BFGS: 515 16:40:36 -428.179800 86.953914 BFGS: 516 16:40:36 -429.026478 89.915919 BFGS: 517 16:40:36 -429.898510 92.982823 BFGS: 518 16:40:36 -430.799032 96.078974 BFGS: 519 16:40:36 -431.727812 99.296632 BFGS: 520 16:40:36 -432.679851 102.750542 BFGS: 521 16:40:36 -433.662606 106.363328 BFGS: 522 16:40:36 -434.679034 110.107024 BFGS: 523 16:40:36 -435.732354 113.982166 BFGS: 524 16:40:37 -436.833934 117.821115 BFGS: 525 16:40:37 -437.969273 121.974759 BFGS: 526 16:40:37 -439.154360 126.284202 BFGS: 527 16:40:37 -440.397136 130.715574 BFGS: 528 16:40:37 -441.706753 135.260065 BFGS: 529 16:40:37 -443.095086 139.903026 BFGS: 530 16:40:37 -444.577746 144.621986 BFGS: 531 16:40:37 -446.178425 149.274103 BFGS: 532 16:40:38 -447.915663 154.026339 BFGS: 533 16:40:38 -449.836042 158.643660 BFGS: 534 16:40:38 -451.987190 163.116880 BFGS: 535 16:40:38 -454.446501 167.333751 BFGS: 536 16:40:38 -457.345350 170.917578 BFGS: 537 16:40:38 -460.879663 173.492615 BFGS: 538 16:40:39 -465.361782 174.378833 BFGS: 539 16:40:39 -470.993866 172.111129 BFGS: 540 16:40:39 -478.833398 164.112346 BFGS: 541 16:40:39 -492.149849 142.606610 BFGS: 542 16:40:39 -514.526881 86.697347 BFGS: 543 16:40:39 -520.715890 64.848806 BFGS: 544 16:40:39 -524.598176 53.356334 BFGS: 545 16:40:39 -527.533092 45.771522 BFGS: 546 16:40:40 -529.983274 40.249877 BFGS: 547 16:40:40 -532.131127 35.982681 BFGS: 548 16:40:40 -534.066292 32.556116 BFGS: 549 16:40:40 -535.838184 29.728697 BFGS: 550 16:40:40 -537.478278 27.987342 BFGS: 551 16:40:40 -539.002948 27.275146 BFGS: 552 16:40:40 -540.425132 26.502227 BFGS: 553 16:40:41 -541.751253 25.684435 BFGS: 554 16:40:41 -542.985926 24.818605 BFGS: 555 16:40:41 -544.131806 23.901676 BFGS: 556 16:40:41 -545.190089 22.930612 BFGS: 557 16:40:41 -546.161277 21.895330 BFGS: 558 16:40:41 -547.047493 20.804990 BFGS: 559 16:40:41 -547.842676 20.596141 BFGS: 560 16:40:42 -548.545619 21.157065 BFGS: 561 16:40:42 -549.155365 21.658722 BFGS: 562 16:40:42 -549.667160 22.114807 BFGS: 563 16:40:42 -550.078553 22.513743 BFGS: 564 16:40:42 -550.386655 22.841930 BFGS: 565 16:40:42 -550.589262 23.081519 BFGS: 566 16:40:42 -550.687854 23.153493 BFGS: 567 16:40:42 -550.713500 23.018802 BFGS: 568 16:40:42 -550.800687 22.181323 BFGS: 569 16:40:42 -550.848673 21.540646 BFGS: 570 16:40:42 -550.898045 20.819056 BFGS: 571 16:40:42 -550.930721 20.505113 BFGS: 572 16:40:42 -550.995602 20.146616 BFGS: 573 16:40:42 -551.137947 19.596334 BFGS: 574 16:40:43 -551.492045 18.398327 BFGS: 575 16:40:43 -552.290361 15.720518 BFGS: 576 16:40:43 -553.848469 14.051453 BFGS: 577 16:40:43 -554.971642 12.675777 BFGS: 578 16:40:43 -555.779143 11.138957 BFGS: 579 16:40:43 -556.445722 9.489697 BFGS: 580 16:40:43 -556.998457 7.736563 BFGS: 581 16:40:43 -557.441770 5.883147 BFGS: 582 16:40:43 -557.769887 3.992211 BFGS: 583 16:40:43 -557.973071 2.070825 BFGS: 584 16:40:43 -558.040913 0.477884 BFGS: 585 16:40:43 -558.041350 0.268131 BFGS: 586 16:40:43 -558.041657 0.126088 BFGS: 587 16:40:43 -558.041840 0.058552 BFGS: 588 16:40:43 -558.041879 0.026700 BFGS: 589 16:40:43 -558.041885 0.005141 BFGS: 590 16:40:43 -558.041886 0.001331 BFGS: 591 16:40:43 -558.041886 0.000243 BFGS: 592 16:40:43 -558.041886 0.000025 BFGS: 593 16:40:44 -558.041886 0.000006 BFGS: 594 16:40:44 -558.041886 0.000002 BFGS: 595 16:40:44 -558.041886 0.000001 BFGS: 596 16:40:44 -558.041886 0.000000 BFGS: 597 16:40:44 -558.041886 0.000000 BFGS: 598 16:40:44 -558.041886 0.000000 BFGS: 599 16:40:44 -558.041886 0.000000 Minimization converged after 599 steps. Maximum force component: 2.085714077523001e-09 eV/Angstrom Maximum stress component: 7.661657063230518e-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([[5.788016545894424, -3.33083709677187e-35, 0.0], [1.0458847539000648e-34, 2.894008272955898, 0.0], [0.0, 0.0, 2.8940082729486645]]) forces = [[-2.64018430e-63 -7.30550395e-29 8.21793062e-10] [-1.25563349e-28 3.65275198e-28 8.21793062e-10] [ 1.41544139e-28 7.30550395e-29 -8.21793062e-10] [-3.96027645e-63 -1.09582559e-28 -8.21793062e-10] [-6.84890996e-29 -2.19165119e-28 -8.21793062e-10] [ 7.30550395e-29 -1.46110079e-28 -8.21793062e-10] [ 7.92055290e-63 2.19165119e-28 8.21793062e-10] [ 1.09582559e-28 3.65275198e-29 8.21793062e-10] [-7.53769979e-44 -2.08571408e-09 -1.43687603e-09] [ 7.53769979e-44 2.08571408e-09 -1.43687603e-09] [-7.53769979e-44 -2.08571408e-09 1.43687603e-09] [ 7.53769979e-44 2.08571408e-09 1.43687603e-09] [-7.53769979e-44 -2.08571408e-09 -1.43687603e-09] [ 7.53769979e-44 2.08571408e-09 -1.43687603e-09] [-7.53769979e-44 -2.08571408e-09 1.43687603e-09] [ 7.53769979e-44 2.08571408e-09 1.43687603e-09]] stress = [-2.61129680e-10 7.66165706e-10 -8.93118344e-11 0.00000000e+00 0.00000000e+00 1.63593800e-44] energy per atom = -34.877617854148326 =============================================== 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.