element(s): ['Cl', 'F'] AFLOW prototype label: AB_mP8_14_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3771', '0.44880687', '0.88105669', '131.3752', '0.84604872', '0.010888948', '0.63647374', '0.63092975', '0.2791981', '0.47825765'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'F'] representative atom coordinates = [[0.15395128 0.01088895 0.20957498] [0.36907025 0.2791981 0.1526721 ]] spacegroup = 14 cell = [[6.5509, 0, 0], [0, 3.7597, 0], [2.0770675659331, 0, 7.0824093934585]] ========================================= Step Time Energy fmax BFGS: 0 14:35:14 -19.917442 4.870131 BFGS: 1 14:35:14 -21.160919 4.227666 BFGS: 2 14:35:14 -22.212692 4.354023 BFGS: 3 14:35:14 -23.275509 6.029102 BFGS: 4 14:35:14 -24.339107 7.994238 BFGS: 5 14:35:14 -25.388537 10.166752 BFGS: 6 14:35:14 -26.406899 12.448394 BFGS: 7 14:35:14 -27.378471 14.698163 BFGS: 8 14:35:14 -28.298247 16.752186 BFGS: 9 14:35:14 -29.168002 18.412903 BFGS: 10 14:35:14 -29.994088 19.460879 BFGS: 11 14:35:14 -30.779042 19.644662 BFGS: 12 14:35:14 -31.514392 18.687167 BFGS: 13 14:35:14 -32.177717 16.263399 BFGS: 14 14:35:14 -32.742173 12.643672 BFGS: 15 14:35:14 -33.254081 9.266985 BFGS: 16 14:35:14 -33.788497 6.582556 BFGS: 17 14:35:14 -34.309966 4.691837 BFGS: 18 14:35:14 -34.714013 3.353364 BFGS: 19 14:35:14 -35.033957 2.401796 BFGS: 20 14:35:14 -35.303383 2.431388 BFGS: 21 14:35:14 -35.543977 2.492413 BFGS: 22 14:35:14 -35.768082 2.574766 BFGS: 23 14:35:14 -35.983147 2.670421 BFGS: 24 14:35:14 -36.193659 2.776733 BFGS: 25 14:35:14 -36.402361 2.891799 BFGS: 26 14:35:14 -36.610876 3.014647 BFGS: 27 14:35:14 -36.827691 3.138537 BFGS: 28 14:35:14 -37.097525 3.281053 BFGS: 29 14:35:14 -37.354877 3.445891 BFGS: 30 14:35:14 -37.629105 3.592374 BFGS: 31 14:35:14 -37.917114 3.743460 BFGS: 32 14:35:14 -38.218268 3.901784 BFGS: 33 14:35:14 -38.532723 4.075262 BFGS: 34 14:35:14 -38.861030 4.249947 BFGS: 35 14:35:14 -39.203864 4.438152 BFGS: 36 14:35:14 -39.561997 4.631214 BFGS: 37 14:35:14 -39.935749 4.843147 BFGS: 38 14:35:14 -40.326325 5.057301 BFGS: 39 14:35:14 -40.734913 5.282483 BFGS: 40 14:35:14 -41.162432 5.523102 BFGS: 41 14:35:14 -41.610256 5.784614 BFGS: 42 14:35:14 -42.079220 6.049658 BFGS: 43 14:35:14 -42.571267 6.327580 BFGS: 44 14:35:14 -43.087597 6.620727 BFGS: 45 14:35:14 -43.630573 6.943532 BFGS: 46 14:35:14 -44.202923 7.271086 BFGS: 47 14:35:14 -44.805976 7.618525 BFGS: 48 14:35:14 -45.442192 7.986106 BFGS: 49 14:35:14 -46.115192 8.384724 BFGS: 50 14:35:14 -46.826219 8.790620 BFGS: 51 14:35:14 -47.578328 9.226637 BFGS: 52 14:35:14 -48.374130 9.676317 BFGS: 53 14:35:14 -49.216777 10.146597 BFGS: 54 14:35:14 -50.108434 10.637435 BFGS: 55 14:35:14 -51.051462 11.147291 BFGS: 56 14:35:14 -52.048228 11.689418 BFGS: 57 14:35:15 -53.099843 12.237595 BFGS: 58 14:35:15 -54.205608 12.803921 BFGS: 59 14:35:15 -55.362024 13.350842 BFGS: 60 14:35:15 -56.565662 13.893846 BFGS: 61 14:35:15 -57.810101 14.423637 BFGS: 62 14:35:15 -59.084291 14.946330 BFGS: 63 14:35:15 -60.370139 15.403189 BFGS: 64 14:35:15 -61.653024 15.815480 BFGS: 65 14:35:15 -62.915183 16.197500 BFGS: 66 14:35:15 -64.143821 16.618681 BFGS: 67 14:35:15 -65.350142 17.030154 BFGS: 68 14:35:15 -66.562293 17.448395 BFGS: 69 14:35:15 -67.795033 17.850052 BFGS: 70 14:35:15 -69.053144 18.214193 BFGS: 71 14:35:15 -70.339627 18.571078 BFGS: 72 14:35:15 -71.661637 18.799862 BFGS: 73 14:35:15 -73.020198 18.369135 BFGS: 74 14:35:15 -74.337248 18.674687 BFGS: 75 14:35:15 -75.690897 18.913702 BFGS: 76 14:35:15 -77.079184 19.055821 BFGS: 77 14:35:15 -78.510422 19.100320 BFGS: 78 14:35:15 -80.000661 19.041187 BFGS: 79 14:35:15 -81.511834 18.679938 BFGS: 80 14:35:15 -82.934734 17.840329 BFGS: 81 14:35:15 -84.213312 16.346563 BFGS: 82 14:35:15 -85.647164 14.788437 BFGS: 83 14:35:15 -86.993455 12.379218 BFGS: 84 14:35:16 -88.415506 13.199114 BFGS: 85 14:35:16 -89.518605 13.893738 BFGS: 86 14:35:16 -90.504159 14.649233 BFGS: 87 14:35:16 -91.439018 15.373966 BFGS: 88 14:35:16 -92.365756 16.100458 BFGS: 89 14:35:16 -93.292406 16.857490 BFGS: 90 14:35:16 -94.229679 17.636542 BFGS: 91 14:35:16 -95.184534 18.427646 BFGS: 92 14:35:16 -96.174617 19.247873 BFGS: 93 14:35:16 -97.218871 20.104574 BFGS: 94 14:35:16 -98.379009 20.988192 BFGS: 95 14:35:16 -99.689257 21.872002 BFGS: 96 14:35:16 -100.833201 22.528194 BFGS: 97 14:35:16 -101.788387 23.040374 BFGS: 98 14:35:16 -102.780753 26.716323 BFGS: 99 14:35:17 -103.844090 30.303112 BFGS: 100 14:35:17 -104.838448 33.976127 BFGS: 101 14:35:17 -105.820456 37.548646 BFGS: 102 14:35:17 -106.813483 41.188840 BFGS: 103 14:35:17 -107.828997 44.836163 BFGS: 104 14:35:17 -108.860609 48.655902 BFGS: 105 14:35:17 -109.917156 52.630746 BFGS: 106 14:35:17 -111.003438 56.759640 BFGS: 107 14:35:17 -112.124304 61.098315 BFGS: 108 14:35:17 -113.292657 65.664771 BFGS: 109 14:35:18 -114.510787 70.599425 BFGS: 110 14:35:18 -115.792667 76.051312 BFGS: 111 14:35:18 -117.153680 82.286002 BFGS: 112 14:35:18 -118.422429 88.554326 BFGS: 113 14:35:18 -119.608759 94.808140 BFGS: 114 14:35:18 -120.735350 101.101942 BFGS: 115 14:35:18 -121.821914 107.326305 BFGS: 116 14:35:18 -122.898494 113.584630 BFGS: 117 14:35:18 -123.975732 119.849396 BFGS: 118 14:35:18 -125.075188 126.307312 BFGS: 119 14:35:18 -126.195499 132.785022 BFGS: 120 14:35:18 -127.355228 139.400322 BFGS: 121 14:35:18 -128.574439 145.909657 BFGS: 122 14:35:19 -129.936924 151.874166 BFGS: 123 14:35:19 -131.724845 155.607244 BFGS: 124 14:35:19 -133.760485 152.869869 BFGS: 125 14:35:19 -135.944546 145.922920 BFGS: 126 14:35:19 -137.996622 138.813408 BFGS: 127 14:35:19 -139.868333 131.905944 BFGS: 128 14:35:19 -141.542988 125.918271 BFGS: 129 14:35:19 -143.060921 120.408318 BFGS: 130 14:35:19 -144.451624 115.502073 BFGS: 131 14:35:19 -145.751475 110.883369 BFGS: 132 14:35:19 -146.983512 106.582749 BFGS: 133 14:35:19 -148.166629 102.451670 BFGS: 134 14:35:19 -149.310577 98.439199 BFGS: 135 14:35:19 -150.428925 94.534575 BFGS: 136 14:35:19 -151.526986 90.712452 BFGS: 137 14:35:19 -152.611446 86.970074 BFGS: 138 14:35:19 -153.687063 83.247132 BFGS: 139 14:35:19 -154.766639 79.592318 BFGS: 140 14:35:20 -155.857273 75.930170 BFGS: 141 14:35:20 -156.964700 72.254574 BFGS: 142 14:35:20 -158.093874 68.572313 BFGS: 143 14:35:20 -159.255278 64.866785 BFGS: 144 14:35:20 -160.458919 61.128903 BFGS: 145 14:35:20 -161.715621 57.346475 BFGS: 146 14:35:20 -163.033988 53.517794 BFGS: 147 14:35:20 -164.413850 49.583498 BFGS: 148 14:35:20 -165.854801 45.583942 BFGS: 149 14:35:20 -167.341336 41.386994 BFGS: 150 14:35:20 -169.003066 38.172423 BFGS: 151 14:35:20 -170.733405 34.746309 BFGS: 152 14:35:20 -172.492068 31.332125 BFGS: 153 14:35:20 -174.251443 27.952081 BFGS: 154 14:35:20 -175.993444 24.696720 BFGS: 155 14:35:20 -177.704142 21.520833 BFGS: 156 14:35:20 -179.378318 18.428142 BFGS: 157 14:35:20 -181.022364 17.421474 BFGS: 158 14:35:20 -182.644323 17.667071 BFGS: 159 14:35:21 -184.254440 18.070454 BFGS: 160 14:35:21 -185.860072 19.803036 BFGS: 161 14:35:21 -187.467377 21.487296 BFGS: 162 14:35:21 -189.076154 23.172813 BFGS: 163 14:35:21 -190.680832 24.762464 BFGS: 164 14:35:21 -192.265411 26.252702 BFGS: 165 14:35:21 -193.806521 27.581553 BFGS: 166 14:35:21 -195.154111 28.538507 BFGS: 167 14:35:21 -196.270628 29.054577 BFGS: 168 14:35:21 -197.139597 28.996551 BFGS: 169 14:35:21 -197.830710 28.279543 BFGS: 170 14:35:21 -198.506394 27.713574 BFGS: 171 14:35:21 -199.134147 27.318925 BFGS: 172 14:35:21 -199.730470 26.644064 BFGS: 173 14:35:21 -200.274377 25.780519 BFGS: 174 14:35:21 -200.759221 24.735478 BFGS: 175 14:35:21 -201.176073 23.587470 BFGS: 176 14:35:21 -201.534926 22.342355 BFGS: 177 14:35:22 -201.842799 21.073411 BFGS: 178 14:35:22 -202.111967 19.722387 BFGS: 179 14:35:22 -202.353023 18.319136 BFGS: 180 14:35:22 -202.573981 16.831118 BFGS: 181 14:35:22 -202.780371 15.234444 BFGS: 182 14:35:22 -202.976261 13.487656 BFGS: 183 14:35:22 -203.165044 11.565072 BFGS: 184 14:35:22 -203.349597 9.468942 BFGS: 185 14:35:22 -203.530957 6.953898 BFGS: 186 14:35:22 -203.715258 5.823256 BFGS: 187 14:35:22 -203.907213 4.785173 BFGS: 188 14:35:22 -204.110358 3.569742 BFGS: 189 14:35:22 -204.310158 8.884995 BFGS: 190 14:35:23 -204.393816 9.204980 BFGS: 191 14:35:23 -204.467408 8.001486 BFGS: 192 14:35:23 -204.505703 6.875565 BFGS: 193 14:35:23 -204.554323 6.773948 BFGS: 194 14:35:23 -204.644142 5.876723 BFGS: 195 14:35:23 -204.750476 6.850844 BFGS: 196 14:35:23 -204.857193 7.900855 BFGS: 197 14:35:23 -204.966713 8.922588 BFGS: 198 14:35:23 -205.077851 9.936319 BFGS: 199 14:35:23 -205.189994 10.930401 BFGS: 200 14:35:23 -205.302773 11.900784 BFGS: 201 14:35:24 -205.416050 12.841649 BFGS: 202 14:35:24 -205.529397 13.786654 BFGS: 203 14:35:24 -205.642298 14.694964 BFGS: 204 14:35:24 -205.754648 15.584204 BFGS: 205 14:35:24 -205.865959 16.455106 BFGS: 206 14:35:24 -205.976508 17.320141 BFGS: 207 14:35:24 -206.085609 18.162343 BFGS: 208 14:35:24 -206.193327 18.986098 BFGS: 209 14:35:24 -206.299521 19.803400 BFGS: 210 14:35:24 -206.404109 20.607341 BFGS: 211 14:35:25 -206.507064 21.404986 BFGS: 212 14:35:25 -206.608540 22.198675 BFGS: 213 14:35:25 -206.708972 22.991816 BFGS: 214 14:35:25 -206.808873 23.789188 BFGS: 215 14:35:25 -206.910091 24.570049 BFGS: 216 14:35:25 -207.014658 25.326293 BFGS: 217 14:35:25 -207.126042 26.091146 BFGS: 218 14:35:25 -207.249499 26.803582 BFGS: 219 14:35:25 -207.390709 27.489100 BFGS: 220 14:35:26 -207.558136 28.100488 BFGS: 221 14:35:26 -207.764689 28.679709 BFGS: 222 14:35:26 -208.030709 29.189108 BFGS: 223 14:35:26 -208.402693 29.484349 BFGS: 224 14:35:26 -208.961753 29.379133 BFGS: 225 14:35:26 -209.868211 28.092296 BFGS: 226 14:35:26 -211.165567 24.891689 BFGS: 227 14:35:26 -212.898712 19.583662 BFGS: 228 14:35:27 -215.202304 12.875150 BFGS: 229 14:35:27 -217.118208 12.259309 BFGS: 230 14:35:27 -217.914495 16.846010 BFGS: 231 14:35:27 -218.393302 17.050316 BFGS: 232 14:35:27 -218.701076 15.543151 BFGS: 233 14:35:27 -219.006948 13.295932 BFGS: 234 14:35:27 -219.305766 13.671014 BFGS: 235 14:35:28 -219.545607 13.344247 BFGS: 236 14:35:28 -219.764650 13.893701 BFGS: 237 14:35:28 -219.885139 13.367350 BFGS: 238 14:35:28 -220.107418 11.808578 BFGS: 239 14:35:28 -220.503048 7.816249 BFGS: 240 14:35:28 -220.862596 4.435787 BFGS: 241 14:35:28 -220.963240 5.162466 BFGS: 242 14:35:28 -220.974328 5.562833 BFGS: 243 14:35:29 -220.976375 5.582096 BFGS: 244 14:35:29 -220.977488 5.511304 BFGS: 245 14:35:29 -220.978737 5.410385 BFGS: 246 14:35:29 -220.982177 5.186377 BFGS: 247 14:35:29 -220.990296 4.792946 BFGS: 248 14:35:29 -221.010991 3.980527 BFGS: 249 14:35:29 -221.053935 3.763688 BFGS: 250 14:35:29 -221.121197 3.579429 BFGS: 251 14:35:29 -221.180939 2.096846 BFGS: 252 14:35:29 -221.203412 0.530891 BFGS: 253 14:35:29 -221.205260 0.081766 BFGS: 254 14:35:29 -221.205305 0.008754 BFGS: 255 14:35:29 -221.205306 0.002627 BFGS: 256 14:35:29 -221.205306 0.000667 BFGS: 257 14:35:29 -221.205306 0.000098 BFGS: 258 14:35:29 -221.205306 0.000026 BFGS: 259 14:35:29 -221.205306 0.000004 BFGS: 260 14:35:29 -221.205306 0.000000 BFGS: 261 14:35:30 -221.205306 0.000000 BFGS: 262 14:35:30 -221.205306 0.000000 BFGS: 263 14:35:30 -221.205306 0.000000 Minimization converged after 263 steps. Maximum force component: 1.3745464919273987e-09 eV/Angstrom Maximum stress component: 3.2206512004743326e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'F', 'F', 'F', 'F'] basis = [[2.19810429e-01 1.00000000e+00 9.06603476e-01] [7.80189571e-01 5.00000000e-01 5.93396524e-01] [7.80189571e-01 8.95949981e-13 9.33965235e-02] [2.19810429e-01 5.00000000e-01 4.06603476e-01] [5.00020008e-01 5.00000000e-01 1.66673336e-01] [4.99979992e-01 1.00000000e+00 3.33326664e-01] [4.99979992e-01 5.00000000e-01 8.33326664e-01] [5.00020008e-01 4.31570936e-13 6.66673336e-01]] cellpar = Cell([[3.6017398767242588, -9.972755590837949e-17, -1.3488586133720104], [-2.6259011078670887e-17, 1.9877054932139162, -5.735915212214959e-17], [0.19040225359063734, -8.307945993977061e-17, 3.437537834694772]]) forces = [[ 1.25164000e-09 7.67612477e-10 -1.37454649e-09] [-1.25164000e-09 7.67612477e-10 1.37454649e-09] [-1.25164000e-09 -7.67612477e-10 1.37454649e-09] [ 1.25164000e-09 -7.67612477e-10 -1.37454649e-09] [ 9.21448703e-10 1.84166582e-10 -6.11866956e-10] [-9.21448703e-10 1.84166582e-10 6.11866956e-10] [-9.21448703e-10 -1.84166582e-10 6.11866956e-10] [ 9.21448703e-10 -1.84166582e-10 -6.11866956e-10]] stress = [ 1.28918760e-10 3.22065120e-10 -1.17618364e-10 -1.81968187e-27 -1.54854034e-10 6.11842729e-26] energy per atom = -27.650663289424077 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP8_14_e_e, while relaxed is AB_hR4_166_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.