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 10:53:11 -19.917442 4.870131 BFGS: 1 10:53:11 -21.160919 4.227666 BFGS: 2 10:53:11 -22.212692 4.354023 BFGS: 3 10:53:11 -23.275509 6.029102 BFGS: 4 10:53:11 -24.339107 7.994238 BFGS: 5 10:53:11 -25.388537 10.166752 BFGS: 6 10:53:11 -26.406899 12.448394 BFGS: 7 10:53:11 -27.378471 14.698163 BFGS: 8 10:53:11 -28.298247 16.752186 BFGS: 9 10:53:11 -29.168002 18.412903 BFGS: 10 10:53:11 -29.994088 19.460879 BFGS: 11 10:53:11 -30.779042 19.644662 BFGS: 12 10:53:11 -31.514392 18.687167 BFGS: 13 10:53:11 -32.177717 16.263399 BFGS: 14 10:53:11 -32.742173 12.643672 BFGS: 15 10:53:11 -33.254081 9.266985 BFGS: 16 10:53:11 -33.788497 6.582556 BFGS: 17 10:53:11 -34.309966 4.691837 BFGS: 18 10:53:11 -34.714013 3.353364 BFGS: 19 10:53:11 -35.033957 2.401796 BFGS: 20 10:53:11 -35.303383 2.431388 BFGS: 21 10:53:11 -35.543977 2.492413 BFGS: 22 10:53:11 -35.768082 2.574766 BFGS: 23 10:53:11 -35.983147 2.670421 BFGS: 24 10:53:11 -36.193659 2.776733 BFGS: 25 10:53:11 -36.402361 2.891799 BFGS: 26 10:53:11 -36.610876 3.014647 BFGS: 27 10:53:11 -36.827691 3.138537 BFGS: 28 10:53:11 -37.097525 3.281053 BFGS: 29 10:53:11 -37.354877 3.445891 BFGS: 30 10:53:11 -37.629105 3.592374 BFGS: 31 10:53:11 -37.917114 3.743460 BFGS: 32 10:53:11 -38.218268 3.901784 BFGS: 33 10:53:11 -38.532723 4.075262 BFGS: 34 10:53:11 -38.861030 4.249947 BFGS: 35 10:53:11 -39.203864 4.438152 BFGS: 36 10:53:11 -39.561997 4.631214 BFGS: 37 10:53:11 -39.935749 4.843147 BFGS: 38 10:53:11 -40.326325 5.057301 BFGS: 39 10:53:11 -40.734913 5.282483 BFGS: 40 10:53:11 -41.162432 5.523102 BFGS: 41 10:53:11 -41.610256 5.784614 BFGS: 42 10:53:11 -42.079220 6.049658 BFGS: 43 10:53:11 -42.571267 6.327580 BFGS: 44 10:53:11 -43.087597 6.620727 BFGS: 45 10:53:11 -43.630573 6.943532 BFGS: 46 10:53:11 -44.202923 7.271086 BFGS: 47 10:53:11 -44.805976 7.618525 BFGS: 48 10:53:11 -45.442192 7.986106 BFGS: 49 10:53:11 -46.115192 8.384724 BFGS: 50 10:53:11 -46.826219 8.790620 BFGS: 51 10:53:11 -47.578328 9.226637 BFGS: 52 10:53:11 -48.374130 9.676317 BFGS: 53 10:53:11 -49.216777 10.146597 BFGS: 54 10:53:11 -50.108434 10.637435 BFGS: 55 10:53:11 -51.051462 11.147291 BFGS: 56 10:53:11 -52.048228 11.689418 BFGS: 57 10:53:12 -53.099843 12.237595 BFGS: 58 10:53:12 -54.205608 12.803921 BFGS: 59 10:53:12 -55.362024 13.350842 BFGS: 60 10:53:12 -56.565662 13.893846 BFGS: 61 10:53:12 -57.810101 14.423637 BFGS: 62 10:53:12 -59.084291 14.946330 BFGS: 63 10:53:12 -60.370139 15.403189 BFGS: 64 10:53:12 -61.653024 15.815480 BFGS: 65 10:53:12 -62.915183 16.197500 BFGS: 66 10:53:12 -64.143821 16.618681 BFGS: 67 10:53:12 -65.350142 17.030154 BFGS: 68 10:53:12 -66.562293 17.448395 BFGS: 69 10:53:12 -67.795033 17.850052 BFGS: 70 10:53:12 -69.053144 18.214193 BFGS: 71 10:53:12 -70.339627 18.571078 BFGS: 72 10:53:12 -71.661637 18.799862 BFGS: 73 10:53:12 -73.020198 18.369135 BFGS: 74 10:53:12 -74.337248 18.674687 BFGS: 75 10:53:12 -75.690897 18.913702 BFGS: 76 10:53:12 -77.079184 19.055821 BFGS: 77 10:53:12 -78.510422 19.100320 BFGS: 78 10:53:12 -80.000661 19.041187 BFGS: 79 10:53:12 -81.511834 18.679938 BFGS: 80 10:53:12 -82.934734 17.840329 BFGS: 81 10:53:12 -84.213312 16.346563 BFGS: 82 10:53:13 -85.647164 14.788437 BFGS: 83 10:53:13 -86.993455 12.379218 BFGS: 84 10:53:13 -88.415506 13.199114 BFGS: 85 10:53:13 -89.518605 13.893738 BFGS: 86 10:53:13 -90.504159 14.649233 BFGS: 87 10:53:13 -91.439018 15.373966 BFGS: 88 10:53:13 -92.365756 16.100458 BFGS: 89 10:53:13 -93.292406 16.857490 BFGS: 90 10:53:13 -94.229679 17.636542 BFGS: 91 10:53:13 -95.184534 18.427646 BFGS: 92 10:53:13 -96.174617 19.247873 BFGS: 93 10:53:13 -97.218871 20.104574 BFGS: 94 10:53:13 -98.379009 20.988192 BFGS: 95 10:53:13 -99.689257 21.872002 BFGS: 96 10:53:13 -100.833201 22.528194 BFGS: 97 10:53:13 -101.788387 23.040374 BFGS: 98 10:53:13 -102.780753 26.716323 BFGS: 99 10:53:13 -103.844090 30.303112 BFGS: 100 10:53:13 -104.838448 33.976127 BFGS: 101 10:53:13 -105.820456 37.548646 BFGS: 102 10:53:13 -106.813483 41.188840 BFGS: 103 10:53:13 -107.828997 44.836163 BFGS: 104 10:53:13 -108.860609 48.655902 BFGS: 105 10:53:13 -109.917156 52.630746 BFGS: 106 10:53:13 -111.003438 56.759640 BFGS: 107 10:53:13 -112.124304 61.098315 BFGS: 108 10:53:13 -113.292657 65.664771 BFGS: 109 10:53:13 -114.510787 70.599425 BFGS: 110 10:53:13 -115.792667 76.051312 BFGS: 111 10:53:14 -117.153680 82.286001 BFGS: 112 10:53:14 -118.422429 88.554326 BFGS: 113 10:53:14 -119.608759 94.808140 BFGS: 114 10:53:14 -120.735350 101.101942 BFGS: 115 10:53:14 -121.821914 107.326305 BFGS: 116 10:53:14 -122.898493 113.584630 BFGS: 117 10:53:14 -123.975732 119.849395 BFGS: 118 10:53:14 -125.075188 126.307311 BFGS: 119 10:53:14 -126.195499 132.785021 BFGS: 120 10:53:14 -127.355228 139.400322 BFGS: 121 10:53:14 -128.574438 145.909657 BFGS: 122 10:53:14 -129.936924 151.874165 BFGS: 123 10:53:14 -131.724845 155.607245 BFGS: 124 10:53:14 -133.760485 152.869871 BFGS: 125 10:53:14 -135.944546 145.922922 BFGS: 126 10:53:14 -137.996621 138.813410 BFGS: 127 10:53:14 -139.868332 131.905947 BFGS: 128 10:53:14 -141.542988 125.918273 BFGS: 129 10:53:14 -143.060921 120.408321 BFGS: 130 10:53:14 -144.451623 115.502076 BFGS: 131 10:53:15 -145.751474 110.883372 BFGS: 132 10:53:15 -146.983512 106.582751 BFGS: 133 10:53:15 -148.166628 102.451673 BFGS: 134 10:53:15 -149.310577 98.439202 BFGS: 135 10:53:15 -150.428924 94.534577 BFGS: 136 10:53:15 -151.526985 90.712454 BFGS: 137 10:53:15 -152.611445 86.970077 BFGS: 138 10:53:15 -153.687062 83.247134 BFGS: 139 10:53:15 -154.766639 79.592320 BFGS: 140 10:53:15 -155.857273 75.930172 BFGS: 141 10:53:15 -156.964700 72.254576 BFGS: 142 10:53:15 -158.093874 68.572315 BFGS: 143 10:53:15 -159.255278 64.866787 BFGS: 144 10:53:15 -160.458919 61.128905 BFGS: 145 10:53:15 -161.715621 57.346477 BFGS: 146 10:53:15 -163.033988 53.517795 BFGS: 147 10:53:15 -164.413850 49.583500 BFGS: 148 10:53:15 -165.854801 45.583944 BFGS: 149 10:53:15 -167.341337 41.386996 BFGS: 150 10:53:15 -169.003067 38.172429 BFGS: 151 10:53:15 -170.733406 34.746317 BFGS: 152 10:53:15 -172.492070 31.332136 BFGS: 153 10:53:16 -174.251445 27.952094 BFGS: 154 10:53:16 -175.993446 24.696734 BFGS: 155 10:53:16 -177.704145 21.520847 BFGS: 156 10:53:16 -179.378321 18.428156 BFGS: 157 10:53:16 -181.022367 17.421466 BFGS: 158 10:53:16 -182.644326 17.667065 BFGS: 159 10:53:16 -184.254443 18.070451 BFGS: 160 10:53:16 -185.860075 19.803033 BFGS: 161 10:53:16 -187.467379 21.487292 BFGS: 162 10:53:16 -189.076156 23.172809 BFGS: 163 10:53:16 -190.680833 24.762460 BFGS: 164 10:53:16 -192.265411 26.252698 BFGS: 165 10:53:16 -193.806521 27.581547 BFGS: 166 10:53:16 -195.154111 28.538501 BFGS: 167 10:53:16 -196.270627 29.054572 BFGS: 168 10:53:16 -197.139597 28.996548 BFGS: 169 10:53:16 -197.830711 28.279545 BFGS: 170 10:53:16 -198.506394 27.713573 BFGS: 171 10:53:16 -199.134147 27.318923 BFGS: 172 10:53:17 -199.730469 26.644062 BFGS: 173 10:53:17 -200.274376 25.780518 BFGS: 174 10:53:17 -200.759221 24.735478 BFGS: 175 10:53:17 -201.176073 23.587469 BFGS: 176 10:53:17 -201.534926 22.342355 BFGS: 177 10:53:17 -201.842799 21.073411 BFGS: 178 10:53:17 -202.111967 19.722388 BFGS: 179 10:53:17 -202.353024 18.319137 BFGS: 180 10:53:17 -202.573982 16.831119 BFGS: 181 10:53:17 -202.780372 15.234445 BFGS: 182 10:53:17 -202.976262 13.487656 BFGS: 183 10:53:17 -203.165045 11.565073 BFGS: 184 10:53:17 -203.349597 9.468942 BFGS: 185 10:53:17 -203.530957 6.953898 BFGS: 186 10:53:17 -203.715258 5.823244 BFGS: 187 10:53:17 -203.907213 4.785164 BFGS: 188 10:53:17 -204.110357 3.569739 BFGS: 189 10:53:17 -204.310157 8.884988 BFGS: 190 10:53:17 -204.393816 9.204980 BFGS: 191 10:53:17 -204.467408 8.001489 BFGS: 192 10:53:18 -204.505703 6.875572 BFGS: 193 10:53:18 -204.554323 6.773956 BFGS: 194 10:53:18 -204.644142 5.876732 BFGS: 195 10:53:18 -204.750476 6.850836 BFGS: 196 10:53:18 -204.857193 7.900846 BFGS: 197 10:53:18 -204.966713 8.922577 BFGS: 198 10:53:18 -205.077851 9.936306 BFGS: 199 10:53:18 -205.189994 10.930387 BFGS: 200 10:53:18 -205.302773 11.900769 BFGS: 201 10:53:18 -205.416050 12.841631 BFGS: 202 10:53:18 -205.529397 13.786635 BFGS: 203 10:53:18 -205.642298 14.694943 BFGS: 204 10:53:18 -205.754648 15.584182 BFGS: 205 10:53:18 -205.865959 16.455081 BFGS: 206 10:53:18 -205.976508 17.320114 BFGS: 207 10:53:18 -206.085610 18.162314 BFGS: 208 10:53:18 -206.193327 18.986066 BFGS: 209 10:53:18 -206.299521 19.803365 BFGS: 210 10:53:18 -206.404110 20.607303 BFGS: 211 10:53:19 -206.507064 21.404945 BFGS: 212 10:53:19 -206.608540 22.198631 BFGS: 213 10:53:19 -206.708972 22.991768 BFGS: 214 10:53:19 -206.808873 23.789135 BFGS: 215 10:53:19 -206.910092 24.569993 BFGS: 216 10:53:19 -207.014659 25.326232 BFGS: 217 10:53:19 -207.126043 26.091082 BFGS: 218 10:53:19 -207.249499 26.803514 BFGS: 219 10:53:19 -207.390708 27.489029 BFGS: 220 10:53:19 -207.558133 28.100413 BFGS: 221 10:53:19 -207.764684 28.679631 BFGS: 222 10:53:19 -208.030701 29.189029 BFGS: 223 10:53:19 -208.402677 29.484278 BFGS: 224 10:53:19 -208.961723 29.379094 BFGS: 225 10:53:19 -209.868155 28.092348 BFGS: 226 10:53:19 -211.165491 24.891862 BFGS: 227 10:53:19 -212.898607 19.583962 BFGS: 228 10:53:20 -215.202172 12.875421 BFGS: 229 10:53:20 -217.118152 12.259014 BFGS: 230 10:53:20 -217.914480 16.846004 BFGS: 231 10:53:20 -218.393282 17.050372 BFGS: 232 10:53:20 -218.701054 15.543202 BFGS: 233 10:53:20 -219.006938 13.296032 BFGS: 234 10:53:20 -219.305754 13.671168 BFGS: 235 10:53:20 -219.545614 13.344828 BFGS: 236 10:53:20 -219.764604 13.894597 BFGS: 237 10:53:20 -219.885051 13.368065 BFGS: 238 10:53:20 -220.107450 11.808735 BFGS: 239 10:53:20 -220.502818 7.819006 BFGS: 240 10:53:20 -220.862565 4.434728 BFGS: 241 10:53:20 -220.963261 5.161661 BFGS: 242 10:53:20 -220.974360 5.562440 BFGS: 243 10:53:20 -220.976408 5.581781 BFGS: 244 10:53:21 -220.977521 5.510961 BFGS: 245 10:53:21 -220.978770 5.410003 BFGS: 246 10:53:21 -220.982207 5.185999 BFGS: 247 10:53:21 -220.990319 4.792667 BFGS: 248 10:53:21 -221.010999 3.980476 BFGS: 249 10:53:21 -221.053916 3.763099 BFGS: 250 10:53:21 -221.121161 3.579749 BFGS: 251 10:53:21 -221.180916 2.097925 BFGS: 252 10:53:21 -221.203408 0.531520 BFGS: 253 10:53:21 -221.205260 0.081872 BFGS: 254 10:53:21 -221.205305 0.008764 BFGS: 255 10:53:21 -221.205306 0.002625 BFGS: 256 10:53:21 -221.205306 0.000667 BFGS: 257 10:53:21 -221.205306 0.000098 BFGS: 258 10:53:21 -221.205306 0.000026 BFGS: 259 10:53:21 -221.205306 0.000004 BFGS: 260 10:53:21 -221.205306 0.000000 BFGS: 261 10:53:22 -221.205306 0.000000 BFGS: 262 10:53:22 -221.205306 0.000000 BFGS: 263 10:53:22 -221.205306 0.000000 Minimization converged after 263 steps. Maximum force component: 1.3712990614859813e-09 eV/Angstrom Maximum stress component: 3.229409244294775e-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 8.81072992e-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 4.16739815e-13 6.66673336e-01]] cellpar = Cell([[3.6017251591015107, 1.4055244575247244e-16, -1.3488979119076334], [-2.9568899396310087e-19, 1.987705493213929, 4.525465847216048e-17], [0.1904397605852453, 4.7891471195976944e-17, 3.4375357570094986]]) forces = [[ 1.25265613e-09 7.56762828e-10 -1.37129906e-09] [-1.25265613e-09 7.56762828e-10 1.37129906e-09] [-1.25265613e-09 -7.56762828e-10 1.37129906e-09] [ 1.25265613e-09 -7.56762828e-10 -1.37129906e-09] [ 9.19893728e-10 1.78333049e-10 -6.08067339e-10] [-9.19893728e-10 1.78333049e-10 6.08067339e-10] [-9.19893728e-10 -1.78333049e-10 6.08067339e-10] [ 9.19893728e-10 -1.78333049e-10 -6.08067339e-10]] stress = [ 1.29462630e-10 3.22940924e-10 -1.16066566e-10 -1.23658533e-26 -1.54840446e-10 -2.97948939e-26] energy per atom = -27.6506632894241 =============================================== 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.