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 16:15:12 -19.917442 4.8701 BFGS: 1 16:15:12 -21.160919 4.2277 BFGS: 2 16:15:12 -22.212692 4.3540 BFGS: 3 16:15:12 -23.275509 6.0291 BFGS: 4 16:15:12 -24.339107 7.9942 BFGS: 5 16:15:12 -25.388537 10.1668 BFGS: 6 16:15:12 -26.406899 12.4484 BFGS: 7 16:15:12 -27.378471 14.6982 BFGS: 8 16:15:12 -28.298247 16.7522 BFGS: 9 16:15:13 -29.168002 18.4129 BFGS: 10 16:15:13 -29.994088 19.4609 BFGS: 11 16:15:13 -30.779042 19.6447 BFGS: 12 16:15:13 -31.514392 18.6872 BFGS: 13 16:15:13 -32.177717 16.2634 BFGS: 14 16:15:13 -32.742173 12.6437 BFGS: 15 16:15:13 -33.254081 9.2670 BFGS: 16 16:15:13 -33.788497 6.5826 BFGS: 17 16:15:13 -34.309966 4.6918 BFGS: 18 16:15:13 -34.714013 3.3534 BFGS: 19 16:15:13 -35.033957 2.4018 BFGS: 20 16:15:13 -35.303383 2.4314 BFGS: 21 16:15:13 -35.543977 2.4924 BFGS: 22 16:15:13 -35.768082 2.5748 BFGS: 23 16:15:13 -35.983147 2.6704 BFGS: 24 16:15:13 -36.193659 2.7767 BFGS: 25 16:15:13 -36.402361 2.8918 BFGS: 26 16:15:13 -36.610876 3.0146 BFGS: 27 16:15:13 -36.827691 3.1385 BFGS: 28 16:15:13 -37.097525 3.2811 BFGS: 29 16:15:13 -37.354877 3.4459 BFGS: 30 16:15:13 -37.629105 3.5924 BFGS: 31 16:15:13 -37.917114 3.7435 BFGS: 32 16:15:13 -38.218268 3.9018 BFGS: 33 16:15:13 -38.532723 4.0753 BFGS: 34 16:15:13 -38.861030 4.2499 BFGS: 35 16:15:13 -39.203864 4.4382 BFGS: 36 16:15:13 -39.561997 4.6312 BFGS: 37 16:15:13 -39.935749 4.8431 BFGS: 38 16:15:13 -40.326325 5.0573 BFGS: 39 16:15:13 -40.734913 5.2825 BFGS: 40 16:15:13 -41.162432 5.5231 BFGS: 41 16:15:13 -41.610256 5.7846 BFGS: 42 16:15:13 -42.079220 6.0497 BFGS: 43 16:15:13 -42.571267 6.3276 BFGS: 44 16:15:13 -43.087597 6.6207 BFGS: 45 16:15:13 -43.630573 6.9435 BFGS: 46 16:15:13 -44.202923 7.2711 BFGS: 47 16:15:13 -44.805976 7.6185 BFGS: 48 16:15:13 -45.442192 7.9861 BFGS: 49 16:15:13 -46.115192 8.3847 BFGS: 50 16:15:13 -46.826219 8.7906 BFGS: 51 16:15:13 -47.578328 9.2266 BFGS: 52 16:15:13 -48.374130 9.6763 BFGS: 53 16:15:13 -49.216777 10.1466 BFGS: 54 16:15:13 -50.108434 10.6374 BFGS: 55 16:15:13 -51.051462 11.1473 BFGS: 56 16:15:13 -52.048228 11.6894 BFGS: 57 16:15:14 -53.099843 12.2376 BFGS: 58 16:15:14 -54.205608 12.8039 BFGS: 59 16:15:14 -55.362024 13.3508 BFGS: 60 16:15:14 -56.565662 13.8938 BFGS: 61 16:15:14 -57.810101 14.4236 BFGS: 62 16:15:14 -59.084291 14.9463 BFGS: 63 16:15:14 -60.370139 15.4032 BFGS: 64 16:15:14 -61.653024 15.8155 BFGS: 65 16:15:14 -62.915183 16.1975 BFGS: 66 16:15:15 -64.143821 16.6187 BFGS: 67 16:15:15 -65.350142 17.0302 BFGS: 68 16:15:15 -66.562293 17.4484 BFGS: 69 16:15:15 -67.795033 17.8501 BFGS: 70 16:15:15 -69.053144 18.2142 BFGS: 71 16:15:15 -70.339627 18.5711 BFGS: 72 16:15:15 -71.661637 18.7999 BFGS: 73 16:15:15 -73.020198 18.3691 BFGS: 74 16:15:15 -74.337248 18.6747 BFGS: 75 16:15:15 -75.690897 18.9137 BFGS: 76 16:15:15 -77.079184 19.0558 BFGS: 77 16:15:15 -78.510422 19.1003 BFGS: 78 16:15:15 -80.000661 19.0412 BFGS: 79 16:15:16 -81.511834 18.6799 BFGS: 80 16:15:16 -82.934734 17.8403 BFGS: 81 16:15:16 -84.213312 16.3466 BFGS: 82 16:15:16 -85.647164 14.7884 BFGS: 83 16:15:16 -86.993455 12.3792 BFGS: 84 16:15:16 -88.415506 13.1991 BFGS: 85 16:15:16 -89.518605 13.8937 BFGS: 86 16:15:16 -90.504159 14.6492 BFGS: 87 16:15:16 -91.439018 15.3740 BFGS: 88 16:15:16 -92.365756 16.1005 BFGS: 89 16:15:16 -93.292406 16.8575 BFGS: 90 16:15:16 -94.229679 17.6365 BFGS: 91 16:15:16 -95.184534 18.4276 BFGS: 92 16:15:16 -96.174617 19.2479 BFGS: 93 16:15:16 -97.218871 20.1046 BFGS: 94 16:15:16 -98.379009 20.9882 BFGS: 95 16:15:16 -99.689257 21.8720 BFGS: 96 16:15:17 -100.833201 22.5282 BFGS: 97 16:15:17 -101.788387 23.0404 BFGS: 98 16:15:17 -102.780753 26.7163 BFGS: 99 16:15:17 -103.844090 30.3031 BFGS: 100 16:15:17 -104.838448 33.9761 BFGS: 101 16:15:17 -105.820456 37.5486 BFGS: 102 16:15:17 -106.813483 41.1888 BFGS: 103 16:15:17 -107.828997 44.8362 BFGS: 104 16:15:17 -108.860609 48.6559 BFGS: 105 16:15:17 -109.917156 52.6307 BFGS: 106 16:15:17 -111.003438 56.7596 BFGS: 107 16:15:17 -112.124304 61.0983 BFGS: 108 16:15:17 -113.292657 65.6648 BFGS: 109 16:15:17 -114.510787 70.5994 BFGS: 110 16:15:18 -115.792667 76.0513 BFGS: 111 16:15:18 -117.153680 82.2860 BFGS: 112 16:15:18 -118.422429 88.5543 BFGS: 113 16:15:18 -119.608759 94.8081 BFGS: 114 16:15:18 -120.735350 101.1019 BFGS: 115 16:15:18 -121.821914 107.3263 BFGS: 116 16:15:18 -122.898493 113.5846 BFGS: 117 16:15:18 -123.975732 119.8494 BFGS: 118 16:15:18 -125.075188 126.3073 BFGS: 119 16:15:18 -126.195499 132.7850 BFGS: 120 16:15:19 -127.355228 139.4003 BFGS: 121 16:15:19 -128.574438 145.9097 BFGS: 122 16:15:19 -129.936924 151.8742 BFGS: 123 16:15:19 -131.724845 155.6072 BFGS: 124 16:15:19 -133.760485 152.8699 BFGS: 125 16:15:19 -135.944546 145.9229 BFGS: 126 16:15:19 -137.996621 138.8134 BFGS: 127 16:15:19 -139.868332 131.9059 BFGS: 128 16:15:19 -141.542988 125.9183 BFGS: 129 16:15:20 -143.060921 120.4083 BFGS: 130 16:15:20 -144.451623 115.5021 BFGS: 131 16:15:20 -145.751474 110.8834 BFGS: 132 16:15:20 -146.983512 106.5828 BFGS: 133 16:15:20 -148.166628 102.4517 BFGS: 134 16:15:20 -149.310577 98.4392 BFGS: 135 16:15:20 -150.428924 94.5346 BFGS: 136 16:15:20 -151.526985 90.7125 BFGS: 137 16:15:20 -152.611445 86.9701 BFGS: 138 16:15:20 -153.687062 83.2471 BFGS: 139 16:15:21 -154.766639 79.5923 BFGS: 140 16:15:21 -155.857273 75.9302 BFGS: 141 16:15:21 -156.964700 72.2546 BFGS: 142 16:15:21 -158.093874 68.5723 BFGS: 143 16:15:21 -159.255278 64.8668 BFGS: 144 16:15:21 -160.458919 61.1289 BFGS: 145 16:15:21 -161.715621 57.3465 BFGS: 146 16:15:21 -163.033988 53.5178 BFGS: 147 16:15:21 -164.413850 49.5835 BFGS: 148 16:15:21 -165.854801 45.5839 BFGS: 149 16:15:21 -167.341337 41.3870 BFGS: 150 16:15:21 -169.003067 38.1724 BFGS: 151 16:15:21 -170.733406 34.7463 BFGS: 152 16:15:22 -172.492070 31.3321 BFGS: 153 16:15:22 -174.251445 27.9521 BFGS: 154 16:15:22 -175.993446 24.6967 BFGS: 155 16:15:22 -177.704145 21.5208 BFGS: 156 16:15:22 -179.378321 18.4282 BFGS: 157 16:15:22 -181.022367 17.4215 BFGS: 158 16:15:22 -182.644326 17.6671 BFGS: 159 16:15:22 -184.254443 18.0705 BFGS: 160 16:15:22 -185.860075 19.8030 BFGS: 161 16:15:22 -187.467379 21.4873 BFGS: 162 16:15:22 -189.076156 23.1728 BFGS: 163 16:15:22 -190.680833 24.7625 BFGS: 164 16:15:22 -192.265411 26.2527 BFGS: 165 16:15:22 -193.806521 27.5815 BFGS: 166 16:15:22 -195.154111 28.5385 BFGS: 167 16:15:22 -196.270627 29.0546 BFGS: 168 16:15:22 -197.139597 28.9965 BFGS: 169 16:15:23 -197.830711 28.2795 BFGS: 170 16:15:23 -198.506394 27.7136 BFGS: 171 16:15:23 -199.134147 27.3189 BFGS: 172 16:15:23 -199.730469 26.6441 BFGS: 173 16:15:23 -200.274376 25.7805 BFGS: 174 16:15:23 -200.759221 24.7355 BFGS: 175 16:15:23 -201.176073 23.5875 BFGS: 176 16:15:23 -201.534926 22.3424 BFGS: 177 16:15:23 -201.842799 21.0734 BFGS: 178 16:15:23 -202.111967 19.7224 BFGS: 179 16:15:23 -202.353024 18.3191 BFGS: 180 16:15:23 -202.573982 16.8311 BFGS: 181 16:15:23 -202.780372 15.2344 BFGS: 182 16:15:23 -202.976262 13.4877 BFGS: 183 16:15:23 -203.165045 11.5651 BFGS: 184 16:15:23 -203.349597 9.4689 BFGS: 185 16:15:23 -203.530957 6.9539 BFGS: 186 16:15:23 -203.715258 5.8232 BFGS: 187 16:15:24 -203.907213 4.7852 BFGS: 188 16:15:24 -204.110357 3.5697 BFGS: 189 16:15:24 -204.310157 8.8850 BFGS: 190 16:15:24 -204.393816 9.2050 BFGS: 191 16:15:24 -204.467408 8.0015 BFGS: 192 16:15:24 -204.505703 6.8756 BFGS: 193 16:15:24 -204.554323 6.7740 BFGS: 194 16:15:24 -204.644142 5.8767 BFGS: 195 16:15:24 -204.750476 6.8508 BFGS: 196 16:15:24 -204.857193 7.9008 BFGS: 197 16:15:24 -204.966713 8.9226 BFGS: 198 16:15:24 -205.077851 9.9363 BFGS: 199 16:15:24 -205.189994 10.9304 BFGS: 200 16:15:24 -205.302773 11.9008 BFGS: 201 16:15:24 -205.416050 12.8416 BFGS: 202 16:15:24 -205.529397 13.7866 BFGS: 203 16:15:24 -205.642298 14.6949 BFGS: 204 16:15:24 -205.754648 15.5842 BFGS: 205 16:15:24 -205.865959 16.4551 BFGS: 206 16:15:25 -205.976508 17.3201 BFGS: 207 16:15:25 -206.085610 18.1623 BFGS: 208 16:15:25 -206.193327 18.9861 BFGS: 209 16:15:25 -206.299521 19.8034 BFGS: 210 16:15:25 -206.404110 20.6073 BFGS: 211 16:15:25 -206.507064 21.4049 BFGS: 212 16:15:25 -206.608540 22.1986 BFGS: 213 16:15:25 -206.708972 22.9918 BFGS: 214 16:15:25 -206.808873 23.7891 BFGS: 215 16:15:25 -206.910092 24.5700 BFGS: 216 16:15:25 -207.014659 25.3262 BFGS: 217 16:15:25 -207.126043 26.0911 BFGS: 218 16:15:25 -207.249499 26.8035 BFGS: 219 16:15:25 -207.390708 27.4890 BFGS: 220 16:15:25 -207.558133 28.1004 BFGS: 221 16:15:25 -207.764684 28.6796 BFGS: 222 16:15:25 -208.030701 29.1890 BFGS: 223 16:15:25 -208.402677 29.4843 BFGS: 224 16:15:26 -208.961723 29.3791 BFGS: 225 16:15:26 -209.868155 28.0923 BFGS: 226 16:15:26 -211.165491 24.8919 BFGS: 227 16:15:26 -212.898607 19.5840 BFGS: 228 16:15:26 -215.202172 12.8754 BFGS: 229 16:15:26 -217.118152 12.2590 BFGS: 230 16:15:26 -217.914480 16.8460 BFGS: 231 16:15:26 -218.393282 17.0504 BFGS: 232 16:15:26 -218.701054 15.5432 BFGS: 233 16:15:26 -219.006938 13.2960 BFGS: 234 16:15:26 -219.305754 13.6712 BFGS: 235 16:15:26 -219.545614 13.3448 BFGS: 236 16:15:26 -219.764604 13.8946 BFGS: 237 16:15:26 -219.885051 13.3681 BFGS: 238 16:15:26 -220.107450 11.8087 BFGS: 239 16:15:26 -220.502818 7.8190 BFGS: 240 16:15:26 -220.862565 4.4347 BFGS: 241 16:15:27 -220.963261 5.1617 BFGS: 242 16:15:27 -220.974360 5.5624 BFGS: 243 16:15:27 -220.976408 5.5818 BFGS: 244 16:15:27 -220.977521 5.5110 BFGS: 245 16:15:27 -220.978770 5.4100 BFGS: 246 16:15:27 -220.982207 5.1860 BFGS: 247 16:15:27 -220.990319 4.7927 BFGS: 248 16:15:27 -221.010999 3.9805 BFGS: 249 16:15:27 -221.053916 3.7631 BFGS: 250 16:15:27 -221.121161 3.5797 BFGS: 251 16:15:27 -221.180916 2.0979 BFGS: 252 16:15:27 -221.203408 0.5315 BFGS: 253 16:15:27 -221.205260 0.0819 BFGS: 254 16:15:27 -221.205305 0.0088 BFGS: 255 16:15:27 -221.205306 0.0026 BFGS: 256 16:15:27 -221.205306 0.0007 BFGS: 257 16:15:27 -221.205306 0.0001 BFGS: 258 16:15:28 -221.205306 0.0000 BFGS: 259 16:15:28 -221.205306 0.0000 BFGS: 260 16:15:28 -221.205306 0.0000 BFGS: 261 16:15:28 -221.205306 0.0000 BFGS: 262 16:15:28 -221.205306 0.0000 BFGS: 263 16:15:28 -221.205306 0.0000 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.