element(s): ['Br', 'Cs', 'F'] AFLOW prototype label: ABC6_hR8_148_a_b_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1708623', '1.0104295', '0.07901229', '0.79095999', '0.72414338'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'Cs', 'F'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5476404 0.80722851 0.53137189]] spacegroup = 148 cell = [[8.1709, 0, 0], [-4.08545, 7.0762069717823, 0], [0, 0, 8.2561]] ========================================= Step Time Energy fmax BFGS: 0 11:13:33 193.228643 31.6351 BFGS: 1 11:13:33 165.697954 28.2939 BFGS: 2 11:13:34 141.047860 25.2451 BFGS: 3 11:13:35 119.067626 22.4565 BFGS: 4 11:13:35 99.572819 19.9040 BFGS: 5 11:13:35 82.393340 17.5775 BFGS: 6 11:13:36 67.370752 15.4714 BFGS: 7 11:13:36 54.313750 13.5866 BFGS: 8 11:13:37 43.010902 11.9175 BFGS: 9 11:13:37 33.229636 10.4479 BFGS: 10 11:13:37 25.003822 9.1856 BFGS: 11 11:13:38 18.034777 8.0804 BFGS: 12 11:13:38 12.090595 7.0783 BFGS: 13 11:13:38 7.035817 6.1525 BFGS: 14 11:13:39 3.103088 5.3602 BFGS: 15 11:13:39 0.141576 4.7106 BFGS: 16 11:13:39 -2.150426 4.6015 BFGS: 17 11:13:40 -3.989049 4.6042 BFGS: 18 11:13:40 -5.522885 4.5846 BFGS: 19 11:13:40 -6.851867 4.5448 BFGS: 20 11:13:41 -8.042890 4.4968 BFGS: 21 11:13:41 -9.138186 4.4221 BFGS: 22 11:13:41 -10.170937 4.3331 BFGS: 23 11:13:42 -11.162031 4.2320 BFGS: 24 11:13:42 -12.125723 4.1203 BFGS: 25 11:13:42 -13.071838 3.9991 BFGS: 26 11:13:43 -14.006981 3.8695 BFGS: 27 11:13:43 -14.935332 3.7324 BFGS: 28 11:13:43 -15.859133 3.5887 BFGS: 29 11:13:44 -16.779175 3.4362 BFGS: 30 11:13:44 -17.696543 3.2815 BFGS: 31 11:13:44 -18.607366 3.1228 BFGS: 32 11:13:44 -19.508420 2.9594 BFGS: 33 11:13:45 -20.395878 2.7957 BFGS: 34 11:13:45 -21.264484 2.6314 BFGS: 35 11:13:45 -22.108689 2.4677 BFGS: 36 11:13:46 -22.922641 2.3060 BFGS: 37 11:13:46 -23.700489 2.1472 BFGS: 38 11:13:46 -24.437874 1.9935 BFGS: 39 11:13:46 -25.129591 1.8477 BFGS: 40 11:13:47 -25.770143 1.7055 BFGS: 41 11:13:47 -26.356461 1.5711 BFGS: 42 11:13:47 -26.886926 1.4453 BFGS: 43 11:13:48 -27.361181 1.3282 BFGS: 44 11:13:48 -27.780160 1.2204 BFGS: 45 11:13:48 -28.145989 1.1213 BFGS: 46 11:13:49 -28.463295 1.0325 BFGS: 47 11:13:49 -28.735670 0.9504 BFGS: 48 11:13:49 -28.967082 0.8763 BFGS: 49 11:13:50 -29.162781 0.8094 BFGS: 50 11:13:50 -29.328257 0.7491 BFGS: 51 11:13:50 -29.469072 0.7124 BFGS: 52 11:13:51 -29.591047 0.7092 BFGS: 53 11:13:51 -29.698285 0.7058 BFGS: 54 11:13:52 -29.794710 0.6997 BFGS: 55 11:13:53 -29.883551 0.6893 BFGS: 56 11:13:53 -29.967179 0.6736 BFGS: 57 11:13:54 -30.047167 0.6518 BFGS: 58 11:13:54 -30.124620 0.6253 BFGS: 59 11:13:55 -30.199589 0.5908 BFGS: 60 11:13:56 -30.271988 0.5500 BFGS: 61 11:13:56 -30.341340 0.5032 BFGS: 62 11:13:56 -30.408068 0.4542 BFGS: 63 11:13:57 -30.468985 0.4009 BFGS: 64 11:13:57 -30.524767 0.3886 BFGS: 65 11:13:58 -30.574638 0.4061 BFGS: 66 11:13:58 -30.618098 0.4247 BFGS: 67 11:13:59 -30.655118 0.4442 BFGS: 68 11:13:59 -30.686336 0.4642 BFGS: 69 11:14:00 -30.713183 0.4845 BFGS: 70 11:14:01 -30.737770 0.5047 BFGS: 71 11:14:01 -30.762348 0.5246 BFGS: 72 11:14:02 -30.788579 0.5443 BFGS: 73 11:14:02 -30.817232 0.5640 BFGS: 74 11:14:03 -30.848410 0.5842 BFGS: 75 11:14:04 -30.884140 0.6178 BFGS: 76 11:14:04 -30.923796 0.6381 BFGS: 77 11:14:05 -30.965184 0.6583 BFGS: 78 11:14:05 -31.008047 0.6791 BFGS: 79 11:14:05 -31.052121 0.7002 BFGS: 80 11:14:06 -31.097190 0.7218 BFGS: 81 11:14:06 -31.143086 0.7435 BFGS: 82 11:14:06 -31.189680 0.7654 BFGS: 83 11:14:06 -31.236871 0.7872 BFGS: 84 11:14:07 -31.284578 0.8088 BFGS: 85 11:14:07 -31.332739 0.8300 BFGS: 86 11:14:07 -31.381298 0.8504 BFGS: 87 11:14:08 -31.430183 0.8689 BFGS: 88 11:14:08 -31.478942 0.8948 BFGS: 89 11:14:08 -31.527785 0.9120 BFGS: 90 11:14:08 -31.576443 0.9289 BFGS: 91 11:14:09 -31.624926 0.9449 BFGS: 92 11:14:09 -31.673263 0.9597 BFGS: 93 11:14:09 -31.721493 0.9733 BFGS: 94 11:14:10 -31.769664 0.9857 BFGS: 95 11:14:10 -31.817863 0.9972 BFGS: 96 11:14:10 -31.866110 1.0074 BFGS: 97 11:14:11 -31.914400 1.0159 BFGS: 98 11:14:11 -31.963611 1.0283 BFGS: 99 11:14:11 -32.012298 1.0341 BFGS: 100 11:14:12 -32.061192 1.0386 BFGS: 101 11:14:12 -32.110336 1.0418 BFGS: 102 11:14:12 -32.159761 1.0436 BFGS: 103 11:14:13 -32.209492 1.0442 BFGS: 104 11:14:13 -32.259544 1.0436 BFGS: 105 11:14:13 -32.309927 1.0418 BFGS: 106 11:14:14 -32.360638 1.0390 BFGS: 107 11:14:14 -32.411669 1.0350 BFGS: 108 11:14:14 -32.463006 1.0300 BFGS: 109 11:14:14 -32.514629 1.0241 BFGS: 110 11:14:15 -32.566512 1.0172 BFGS: 111 11:14:15 -32.618624 1.0095 BFGS: 112 11:14:15 -32.670930 1.0009 BFGS: 113 11:14:15 -32.723393 0.9916 BFGS: 114 11:14:15 -32.775972 0.9816 BFGS: 115 11:14:15 -32.828835 0.9764 BFGS: 116 11:14:16 -32.881264 0.9697 BFGS: 117 11:14:16 -32.933216 0.9620 BFGS: 118 11:14:16 -32.984932 0.9501 BFGS: 119 11:14:16 -33.036685 0.9375 BFGS: 120 11:14:17 -33.088414 0.9243 BFGS: 121 11:14:17 -33.140061 0.9107 BFGS: 122 11:14:17 -33.191571 0.8966 BFGS: 123 11:14:17 -33.242891 0.8840 BFGS: 124 11:14:17 -33.293973 0.8735 BFGS: 125 11:14:17 -33.344771 0.8625 BFGS: 126 11:14:17 -33.395330 0.8511 BFGS: 127 11:14:17 -33.445700 0.8397 BFGS: 128 11:14:17 -33.495657 0.8278 BFGS: 129 11:14:18 -33.545172 0.8155 BFGS: 130 11:14:18 -33.594219 0.8028 BFGS: 131 11:14:18 -33.642782 0.7897 BFGS: 132 11:14:18 -33.690813 0.7763 BFGS: 133 11:14:18 -33.738319 0.7626 BFGS: 134 11:14:18 -33.785285 0.7487 BFGS: 135 11:14:19 -33.831699 0.7345 BFGS: 136 11:14:19 -33.877554 0.7202 BFGS: 137 11:14:19 -33.922776 0.7058 BFGS: 138 11:14:19 -33.967383 0.6913 BFGS: 139 11:14:19 -34.011406 0.6765 BFGS: 140 11:14:19 -34.054859 0.6616 BFGS: 141 11:14:19 -34.097738 0.6465 BFGS: 142 11:14:19 -34.140041 0.6313 BFGS: 143 11:14:19 -34.181765 0.6160 BFGS: 144 11:14:19 -34.222908 0.6005 BFGS: 145 11:14:19 -34.263470 0.5850 BFGS: 146 11:14:19 -34.303450 0.5694 BFGS: 147 11:14:20 -34.342846 0.5537 BFGS: 148 11:14:20 -34.381655 0.5380 BFGS: 149 11:14:20 -34.419876 0.5221 BFGS: 150 11:14:20 -34.457504 0.5062 BFGS: 151 11:14:20 -34.494534 0.4903 BFGS: 152 11:14:20 -34.531113 0.4769 BFGS: 153 11:14:20 -34.566376 0.4614 BFGS: 154 11:14:20 -34.601171 0.4458 BFGS: 155 11:14:21 -34.635527 0.4300 BFGS: 156 11:14:21 -34.669018 0.4146 BFGS: 157 11:14:21 -34.701972 0.3990 BFGS: 158 11:14:21 -34.734364 0.3834 BFGS: 159 11:14:21 -34.766163 0.3677 BFGS: 160 11:14:21 -34.797339 0.3521 BFGS: 161 11:14:21 -34.827860 0.3365 BFGS: 162 11:14:21 -34.857705 0.3346 BFGS: 163 11:14:22 -34.886762 0.3401 BFGS: 164 11:14:22 -34.914957 0.3455 BFGS: 165 11:14:22 -34.942400 0.3508 BFGS: 166 11:14:22 -34.969058 0.3559 BFGS: 167 11:14:22 -34.994898 0.3608 BFGS: 168 11:14:22 -35.019889 0.3655 BFGS: 169 11:14:22 -35.044007 0.3699 BFGS: 170 11:14:22 -35.067233 0.3740 BFGS: 171 11:14:22 -35.089553 0.3777 BFGS: 172 11:14:22 -35.110966 0.3810 BFGS: 173 11:14:23 -35.131482 0.3839 BFGS: 174 11:14:23 -35.151129 0.3862 BFGS: 175 11:14:23 -35.169953 0.3880 BFGS: 176 11:14:23 -35.188028 0.3890 BFGS: 177 11:14:23 -35.205466 0.3892 BFGS: 178 11:14:23 -35.222431 0.3884 BFGS: 179 11:14:23 -35.239162 0.3862 BFGS: 180 11:14:24 -35.256018 0.3824 BFGS: 181 11:14:24 -35.273565 0.3762 BFGS: 182 11:14:24 -35.291423 0.3669 BFGS: 183 11:14:24 -35.306848 0.3563 BFGS: 184 11:14:24 -35.321200 0.3444 BFGS: 185 11:14:24 -35.335060 0.3314 BFGS: 186 11:14:24 -35.348562 0.3174 BFGS: 187 11:14:24 -35.361613 0.3026 BFGS: 188 11:14:24 -35.374003 0.2870 BFGS: 189 11:14:24 -35.385484 0.2708 BFGS: 190 11:14:24 -35.395814 0.2537 BFGS: 191 11:14:25 -35.405313 0.2402 BFGS: 192 11:14:25 -35.412437 0.2238 BFGS: 193 11:14:25 -35.418269 0.2075 BFGS: 194 11:14:25 -35.422761 0.1929 BFGS: 195 11:14:25 -35.426665 0.1801 BFGS: 196 11:14:25 -35.430580 0.1690 BFGS: 197 11:14:25 -35.434936 0.1593 BFGS: 198 11:14:25 -35.440022 0.1638 BFGS: 199 11:14:25 -35.446055 0.1741 BFGS: 200 11:14:25 -35.453245 0.1826 BFGS: 201 11:14:25 -35.460735 0.1883 BFGS: 202 11:14:25 -35.468296 0.1915 BFGS: 203 11:14:25 -35.475961 0.1931 BFGS: 204 11:14:26 -35.483772 0.1934 BFGS: 205 11:14:26 -35.491765 0.1930 BFGS: 206 11:14:26 -35.499969 0.1921 BFGS: 207 11:14:26 -35.508400 0.1907 BFGS: 208 11:14:26 -35.517081 0.1890 BFGS: 209 11:14:26 -35.525950 0.1873 BFGS: 210 11:14:26 -35.535109 0.1854 BFGS: 211 11:14:26 -35.544584 0.1850 BFGS: 212 11:14:26 -35.554982 0.1832 BFGS: 213 11:14:26 -35.565857 0.1789 BFGS: 214 11:14:26 -35.576396 0.1756 BFGS: 215 11:14:26 -35.586908 0.1725 BFGS: 216 11:14:26 -35.597478 0.1696 BFGS: 217 11:14:27 -35.608149 0.1666 BFGS: 218 11:14:27 -35.618943 0.1636 BFGS: 219 11:14:27 -35.629866 0.1606 BFGS: 220 11:14:27 -35.640918 0.1575 BFGS: 221 11:14:27 -35.652093 0.1544 BFGS: 222 11:14:27 -35.663379 0.1512 BFGS: 223 11:14:27 -35.674766 0.1478 BFGS: 224 11:14:27 -35.686239 0.1444 BFGS: 225 11:14:27 -35.697784 0.1410 BFGS: 226 11:14:27 -35.709386 0.1374 BFGS: 227 11:14:27 -35.721023 0.1337 BFGS: 228 11:14:27 -35.732666 0.1300 BFGS: 229 11:14:27 -35.744324 0.1263 BFGS: 230 11:14:27 -35.755978 0.1224 BFGS: 231 11:14:28 -35.767609 0.1185 BFGS: 232 11:14:28 -35.779198 0.1144 BFGS: 233 11:14:28 -35.790728 0.1104 BFGS: 234 11:14:28 -35.802182 0.1062 BFGS: 235 11:14:28 -35.813541 0.1020 BFGS: 236 11:14:28 -35.824789 0.0977 BFGS: 237 11:14:28 -35.835909 0.0934 BFGS: 238 11:14:28 -35.846885 0.0890 BFGS: 239 11:14:28 -35.857701 0.0846 BFGS: 240 11:14:28 -35.868340 0.0801 BFGS: 241 11:14:28 -35.878787 0.0756 BFGS: 242 11:14:28 -35.889027 0.0711 BFGS: 243 11:14:28 -35.899044 0.0665 BFGS: 244 11:14:29 -35.908823 0.0640 BFGS: 245 11:14:29 -35.918350 0.0623 BFGS: 246 11:14:29 -35.927611 0.0610 BFGS: 247 11:14:29 -35.936591 0.0596 BFGS: 248 11:14:29 -35.945278 0.0583 BFGS: 249 11:14:29 -35.953658 0.0577 BFGS: 250 11:14:29 -35.961718 0.0574 BFGS: 251 11:14:29 -35.969445 0.0574 BFGS: 252 11:14:29 -35.976826 0.0576 BFGS: 253 11:14:29 -35.983851 0.0581 BFGS: 254 11:14:29 -35.990507 0.0587 BFGS: 255 11:14:29 -35.996800 0.0593 BFGS: 256 11:14:29 -36.002569 0.0598 BFGS: 257 11:14:30 -36.007989 0.0604 BFGS: 258 11:14:30 -36.013035 0.0609 BFGS: 259 11:14:30 -36.017685 0.0612 BFGS: 260 11:14:30 -36.021921 0.0611 BFGS: 261 11:14:30 -36.025732 0.0607 BFGS: 262 11:14:30 -36.029104 0.0598 BFGS: 263 11:14:30 -36.032026 0.0582 BFGS: 264 11:14:30 -36.034489 0.0558 BFGS: 265 11:14:30 -36.036482 0.0522 BFGS: 266 11:14:30 -36.037995 0.0471 BFGS: 267 11:14:30 -36.039013 0.0394 BFGS: 268 11:14:30 -36.039503 0.0276 BFGS: 269 11:14:30 -36.039657 0.0203 BFGS: 270 11:14:30 -36.039944 0.0030 BFGS: 271 11:14:31 -36.040017 0.0054 BFGS: 272 11:14:31 -36.040043 0.0054 BFGS: 273 11:14:31 -36.040054 0.0039 BFGS: 274 11:14:31 -36.040063 0.0019 BFGS: 275 11:14:31 -36.040067 0.0010 BFGS: 276 11:14:31 -36.040069 0.0006 BFGS: 277 11:14:31 -36.040070 0.0003 BFGS: 278 11:14:31 -36.040071 0.0001 BFGS: 279 11:14:31 -36.040071 0.0000 BFGS: 280 11:14:31 -36.040071 0.0000 BFGS: 281 11:14:31 -36.040071 0.0000 BFGS: 282 11:14:31 -36.040071 0.0000 BFGS: 283 11:14:31 -36.040071 0.0000 BFGS: 284 11:14:32 -36.040071 0.0000 BFGS: 285 11:14:32 -36.040071 0.0000 Minimization converged after 285 steps. Maximum force component: 2.170244374343919e-09 eV/Angstrom Maximum stress component: 6.348267778427779e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Cs', 'Cs', 'Cs', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[0.00000000e+00 0.00000000e+00 1.63336845e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [5.58484715e-01 9.15340919e-01 3.28476352e-01] [8.46590814e-02 6.43143796e-01 3.28476352e-01] [3.56856204e-01 4.41515285e-01 3.28476352e-01] [2.25151381e-01 2.48674252e-01 6.61809686e-01] [7.51325748e-01 9.76477129e-01 6.61809686e-01] [2.35228707e-02 7.74848619e-01 6.61809686e-01] [8.91818048e-01 5.82007585e-01 9.95143019e-01] [4.17992415e-01 3.09810463e-01 9.95143019e-01] [6.90189537e-01 1.08181952e-01 9.95143019e-01] [4.41515285e-01 8.46590814e-02 6.71523648e-01] [9.15340919e-01 3.56856204e-01 6.71523648e-01] [6.43143796e-01 5.58484715e-01 6.71523648e-01] [1.08181952e-01 4.17992415e-01 4.85698113e-03] [5.82007585e-01 6.90189537e-01 4.85698113e-03] [3.09810463e-01 8.91818048e-01 4.85698113e-03] [7.74848619e-01 7.51325748e-01 3.38190314e-01] [2.48674252e-01 2.35228707e-02 3.38190314e-01] [9.76477129e-01 2.25151381e-01 3.38190314e-01]] cellpar = Cell([[10.926724166429507, 1.2865272313548218e-11, 8.075125912492934e-17], [-5.463362083225894, 9.462820708266866, -2.835603737642437e-16], [1.476414148228316e-16, 2.1800525566250147e-15, 9.055164559374441]]) forces = [[ 6.12953992e-29 -5.30833729e-29 1.90487075e-29] [-2.14533897e-28 5.30833729e-29 -3.17478458e-29] [ 1.83886198e-28 -1.06166746e-28 1.90487075e-29] [-7.66192490e-30 3.98125297e-29 6.34956917e-30] [ 7.66192490e-30 1.32708432e-29 1.26991383e-29] [ 1.03527591e-46 1.52867399e-45 6.34956917e-30] [-9.04228729e-10 -1.98392565e-09 -4.96833128e-10] [ 2.17024437e-09 2.08877773e-10 -4.96833128e-10] [-1.26601565e-09 1.77504787e-09 -4.96833128e-10] [-9.04228729e-10 -1.98392565e-09 -4.96833128e-10] [ 2.17024437e-09 2.08877773e-10 -4.96833128e-10] [-1.26601565e-09 1.77504787e-09 -4.96833128e-10] [-9.04228729e-10 -1.98392565e-09 -4.96833128e-10] [ 2.17024437e-09 2.08877773e-10 -4.96833128e-10] [-1.26601565e-09 1.77504787e-09 -4.96833128e-10] [ 9.04228729e-10 1.98392565e-09 4.96833128e-10] [-2.17024437e-09 -2.08877773e-10 4.96833128e-10] [ 1.26601565e-09 -1.77504787e-09 4.96833128e-10] [ 9.04228729e-10 1.98392565e-09 4.96833128e-10] [-2.17024437e-09 -2.08877773e-10 4.96833128e-10] [ 1.26601565e-09 -1.77504787e-09 4.96833128e-10] [ 9.04228729e-10 1.98392565e-09 4.96833128e-10] [-2.17024437e-09 -2.08877773e-10 4.96833128e-10] [ 1.26601565e-09 -1.77504787e-09 4.96833128e-10]] stress = [ 6.34826778e-11 6.34826778e-11 5.41973828e-11 -5.61524948e-28 3.18270382e-27 3.13852176e-27] energy per atom = -1.5016696104517333 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0