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_001 ==== 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 14:07:56 193.228643 31.635104 BFGS: 1 14:07:56 165.697954 28.293899 BFGS: 2 14:07:57 141.047860 25.245082 BFGS: 3 14:07:59 119.067626 22.456505 BFGS: 4 14:08:00 99.572819 19.903966 BFGS: 5 14:08:01 82.393340 17.577491 BFGS: 6 14:08:02 67.370752 15.471439 BFGS: 7 14:08:03 54.313750 13.586606 BFGS: 8 14:08:03 43.010902 11.917548 BFGS: 9 14:08:04 33.229636 10.447871 BFGS: 10 14:08:05 25.003822 9.185557 BFGS: 11 14:08:06 18.034777 8.080448 BFGS: 12 14:08:06 12.090595 7.078285 BFGS: 13 14:08:07 7.035817 6.152531 BFGS: 14 14:08:08 3.103088 5.360177 BFGS: 15 14:08:09 0.141576 4.710607 BFGS: 16 14:08:10 -2.150426 4.601542 BFGS: 17 14:08:11 -3.989049 4.604249 BFGS: 18 14:08:11 -5.522885 4.584641 BFGS: 19 14:08:12 -6.851867 4.544824 BFGS: 20 14:08:13 -8.042890 4.496817 BFGS: 21 14:08:14 -9.138186 4.422079 BFGS: 22 14:08:15 -10.170937 4.333132 BFGS: 23 14:08:16 -11.162031 4.232042 BFGS: 24 14:08:16 -12.125723 4.120282 BFGS: 25 14:08:17 -13.071838 3.999078 BFGS: 26 14:08:18 -14.006981 3.869482 BFGS: 27 14:08:19 -14.935332 3.732406 BFGS: 28 14:08:20 -15.859133 3.588704 BFGS: 29 14:08:20 -16.779175 3.436216 BFGS: 30 14:08:21 -17.696543 3.281534 BFGS: 31 14:08:22 -18.607366 3.122775 BFGS: 32 14:08:23 -19.508420 2.959356 BFGS: 33 14:08:23 -20.395878 2.795739 BFGS: 34 14:08:24 -21.264484 2.631439 BFGS: 35 14:08:25 -22.108689 2.467743 BFGS: 36 14:08:26 -22.922641 2.305986 BFGS: 37 14:08:26 -23.700489 2.147238 BFGS: 38 14:08:27 -24.437874 1.993479 BFGS: 39 14:08:27 -25.129591 1.847655 BFGS: 40 14:08:28 -25.770143 1.705485 BFGS: 41 14:08:28 -26.356461 1.571140 BFGS: 42 14:08:29 -26.886926 1.445251 BFGS: 43 14:08:30 -27.361181 1.328226 BFGS: 44 14:08:30 -27.780160 1.220362 BFGS: 45 14:08:31 -28.145989 1.121330 BFGS: 46 14:08:32 -28.463295 1.032461 BFGS: 47 14:08:32 -28.735670 0.950427 BFGS: 48 14:08:33 -28.967082 0.876277 BFGS: 49 14:08:33 -29.162781 0.809401 BFGS: 50 14:08:34 -29.328257 0.749132 BFGS: 51 14:08:35 -29.469072 0.712376 BFGS: 52 14:08:35 -29.591047 0.709199 BFGS: 53 14:08:36 -29.698285 0.705819 BFGS: 54 14:08:37 -29.794710 0.699653 BFGS: 55 14:08:37 -29.883551 0.689273 BFGS: 56 14:08:38 -29.967179 0.673557 BFGS: 57 14:08:38 -30.047167 0.651806 BFGS: 58 14:08:39 -30.124620 0.625318 BFGS: 59 14:08:39 -30.199589 0.590824 BFGS: 60 14:08:40 -30.271988 0.549965 BFGS: 61 14:08:40 -30.341340 0.503171 BFGS: 62 14:08:41 -30.408068 0.454194 BFGS: 63 14:08:42 -30.468985 0.400881 BFGS: 64 14:08:42 -30.524767 0.388631 BFGS: 65 14:08:43 -30.574638 0.406133 BFGS: 66 14:08:44 -30.618098 0.424711 BFGS: 67 14:08:44 -30.655118 0.444166 BFGS: 68 14:08:45 -30.686336 0.464217 BFGS: 69 14:08:45 -30.713183 0.484514 BFGS: 70 14:08:46 -30.737770 0.504712 BFGS: 71 14:08:46 -30.762348 0.524624 BFGS: 72 14:08:47 -30.788579 0.544317 BFGS: 73 14:08:48 -30.817232 0.564030 BFGS: 74 14:08:48 -30.848410 0.584244 BFGS: 75 14:08:49 -30.884140 0.617825 BFGS: 76 14:08:49 -30.923796 0.638131 BFGS: 77 14:08:50 -30.965184 0.658330 BFGS: 78 14:08:50 -31.008047 0.679053 BFGS: 79 14:08:50 -31.052121 0.700230 BFGS: 80 14:08:51 -31.097190 0.721755 BFGS: 81 14:08:51 -31.143086 0.743518 BFGS: 82 14:08:52 -31.189680 0.765376 BFGS: 83 14:08:52 -31.236871 0.787177 BFGS: 84 14:08:53 -31.284578 0.808773 BFGS: 85 14:08:53 -31.332739 0.830015 BFGS: 86 14:08:53 -31.381298 0.850431 BFGS: 87 14:08:53 -31.430183 0.868929 BFGS: 88 14:08:54 -31.478942 0.894797 BFGS: 89 14:08:54 -31.527785 0.911981 BFGS: 90 14:08:55 -31.576443 0.928919 BFGS: 91 14:08:55 -31.624926 0.944857 BFGS: 92 14:08:56 -31.673263 0.959686 BFGS: 93 14:08:56 -31.721493 0.973332 BFGS: 94 14:08:56 -31.769664 0.985738 BFGS: 95 14:08:57 -31.817863 0.997154 BFGS: 96 14:08:57 -31.866110 1.007395 BFGS: 97 14:08:57 -31.914400 1.015901 BFGS: 98 14:08:57 -31.963611 1.028301 BFGS: 99 14:08:57 -32.012298 1.034129 BFGS: 100 14:08:57 -32.061192 1.038603 BFGS: 101 14:08:58 -32.110336 1.041753 BFGS: 102 14:08:58 -32.159761 1.043613 BFGS: 103 14:08:58 -32.209492 1.044221 BFGS: 104 14:08:58 -32.259544 1.043614 BFGS: 105 14:08:59 -32.309927 1.041844 BFGS: 106 14:08:59 -32.360638 1.038956 BFGS: 107 14:09:00 -32.411669 1.034998 BFGS: 108 14:09:00 -32.463006 1.030021 BFGS: 109 14:09:00 -32.514629 1.024076 BFGS: 110 14:09:00 -32.566512 1.017214 BFGS: 111 14:09:00 -32.618624 1.009487 BFGS: 112 14:09:00 -32.670930 1.000948 BFGS: 113 14:09:00 -32.723393 0.991647 BFGS: 114 14:09:01 -32.775972 0.981635 BFGS: 115 14:09:01 -32.828835 0.976366 BFGS: 116 14:09:01 -32.881264 0.969736 BFGS: 117 14:09:02 -32.933216 0.961989 BFGS: 118 14:09:02 -32.984932 0.950063 BFGS: 119 14:09:03 -33.036685 0.937494 BFGS: 120 14:09:03 -33.088414 0.924349 BFGS: 121 14:09:04 -33.140061 0.910687 BFGS: 122 14:09:04 -33.191571 0.896564 BFGS: 123 14:09:05 -33.242891 0.884013 BFGS: 124 14:09:06 -33.293973 0.873494 BFGS: 125 14:09:06 -33.344771 0.862454 BFGS: 126 14:09:06 -33.395330 0.851084 BFGS: 127 14:09:06 -33.445700 0.839708 BFGS: 128 14:09:06 -33.495657 0.827842 BFGS: 129 14:09:07 -33.545172 0.815528 BFGS: 130 14:09:07 -33.594219 0.802811 BFGS: 131 14:09:07 -33.642782 0.789671 BFGS: 132 14:09:07 -33.690813 0.776295 BFGS: 133 14:09:07 -33.738319 0.762629 BFGS: 134 14:09:07 -33.785285 0.748701 BFGS: 135 14:09:08 -33.831699 0.734538 BFGS: 136 14:09:09 -33.877554 0.720193 BFGS: 137 14:09:10 -33.922776 0.705769 BFGS: 138 14:09:10 -33.967383 0.691298 BFGS: 139 14:09:11 -34.011406 0.676501 BFGS: 140 14:09:11 -34.054859 0.661555 BFGS: 141 14:09:12 -34.097738 0.646475 BFGS: 142 14:09:12 -34.140041 0.631271 BFGS: 143 14:09:13 -34.181765 0.615953 BFGS: 144 14:09:13 -34.222908 0.600531 BFGS: 145 14:09:14 -34.263470 0.585012 BFGS: 146 14:09:14 -34.303450 0.569404 BFGS: 147 14:09:15 -34.342846 0.553715 BFGS: 148 14:09:15 -34.381655 0.537951 BFGS: 149 14:09:15 -34.419876 0.522122 BFGS: 150 14:09:16 -34.457504 0.506235 BFGS: 151 14:09:16 -34.494534 0.490299 BFGS: 152 14:09:17 -34.531113 0.476944 BFGS: 153 14:09:17 -34.566376 0.461387 BFGS: 154 14:09:17 -34.601171 0.445762 BFGS: 155 14:09:18 -34.635527 0.430035 BFGS: 156 14:09:18 -34.669018 0.414578 BFGS: 157 14:09:18 -34.701972 0.399020 BFGS: 158 14:09:19 -34.734364 0.383397 BFGS: 159 14:09:19 -34.766163 0.367744 BFGS: 160 14:09:19 -34.797339 0.352111 BFGS: 161 14:09:20 -34.827860 0.336540 BFGS: 162 14:09:20 -34.857705 0.334577 BFGS: 163 14:09:21 -34.886762 0.340103 BFGS: 164 14:09:21 -34.914957 0.345528 BFGS: 165 14:09:22 -34.942400 0.350813 BFGS: 166 14:09:22 -34.969058 0.355928 BFGS: 167 14:09:22 -34.994898 0.360838 BFGS: 168 14:09:23 -35.019889 0.365510 BFGS: 169 14:09:23 -35.044007 0.369908 BFGS: 170 14:09:24 -35.067233 0.373991 BFGS: 171 14:09:24 -35.089553 0.377718 BFGS: 172 14:09:24 -35.110966 0.381041 BFGS: 173 14:09:25 -35.131482 0.383908 BFGS: 174 14:09:25 -35.151129 0.386248 BFGS: 175 14:09:25 -35.169953 0.387984 BFGS: 176 14:09:26 -35.188028 0.389014 BFGS: 177 14:09:26 -35.205466 0.389206 BFGS: 178 14:09:27 -35.222431 0.388373 BFGS: 179 14:09:27 -35.239162 0.386248 BFGS: 180 14:09:28 -35.256018 0.382413 BFGS: 181 14:09:28 -35.273565 0.376153 BFGS: 182 14:09:29 -35.291423 0.366888 BFGS: 183 14:09:30 -35.306848 0.356265 BFGS: 184 14:09:30 -35.321200 0.344388 BFGS: 185 14:09:30 -35.335060 0.331403 BFGS: 186 14:09:31 -35.348562 0.317445 BFGS: 187 14:09:31 -35.361613 0.302611 BFGS: 188 14:09:31 -35.374003 0.287029 BFGS: 189 14:09:31 -35.385484 0.270767 BFGS: 190 14:09:32 -35.395814 0.253730 BFGS: 191 14:09:32 -35.405313 0.240182 BFGS: 192 14:09:32 -35.412437 0.223794 BFGS: 193 14:09:33 -35.418269 0.207480 BFGS: 194 14:09:33 -35.422761 0.192950 BFGS: 195 14:09:33 -35.426665 0.180140 BFGS: 196 14:09:34 -35.430580 0.168978 BFGS: 197 14:09:34 -35.434936 0.159345 BFGS: 198 14:09:34 -35.440022 0.163766 BFGS: 199 14:09:34 -35.446055 0.174146 BFGS: 200 14:09:35 -35.453245 0.182620 BFGS: 201 14:09:35 -35.460735 0.188256 BFGS: 202 14:09:35 -35.468296 0.191509 BFGS: 203 14:09:36 -35.475961 0.193063 BFGS: 204 14:09:36 -35.483772 0.193450 BFGS: 205 14:09:37 -35.491765 0.193041 BFGS: 206 14:09:37 -35.499969 0.192079 BFGS: 207 14:09:37 -35.508400 0.190743 BFGS: 208 14:09:38 -35.517081 0.188989 BFGS: 209 14:09:38 -35.525950 0.187275 BFGS: 210 14:09:38 -35.535109 0.185399 BFGS: 211 14:09:39 -35.544584 0.184996 BFGS: 212 14:09:39 -35.554982 0.183234 BFGS: 213 14:09:39 -35.565857 0.178937 BFGS: 214 14:09:39 -35.576396 0.175610 BFGS: 215 14:09:39 -35.586908 0.172531 BFGS: 216 14:09:39 -35.597478 0.169558 BFGS: 217 14:09:39 -35.608149 0.166612 BFGS: 218 14:09:39 -35.618943 0.163646 BFGS: 219 14:09:39 -35.629866 0.160630 BFGS: 220 14:09:39 -35.640918 0.157550 BFGS: 221 14:09:39 -35.652093 0.154395 BFGS: 222 14:09:39 -35.663379 0.151160 BFGS: 223 14:09:40 -35.674766 0.147843 BFGS: 224 14:09:40 -35.686239 0.144443 BFGS: 225 14:09:40 -35.697784 0.140959 BFGS: 226 14:09:40 -35.709386 0.137387 BFGS: 227 14:09:40 -35.721023 0.133732 BFGS: 228 14:09:40 -35.732666 0.130044 BFGS: 229 14:09:41 -35.744324 0.126265 BFGS: 230 14:09:41 -35.755978 0.122403 BFGS: 231 14:09:41 -35.767609 0.118463 BFGS: 232 14:09:41 -35.779198 0.114449 BFGS: 233 14:09:41 -35.790728 0.110365 BFGS: 234 14:09:41 -35.802182 0.106215 BFGS: 235 14:09:41 -35.813541 0.102002 BFGS: 236 14:09:42 -35.824789 0.097730 BFGS: 237 14:09:42 -35.835909 0.093403 BFGS: 238 14:09:42 -35.846885 0.089024 BFGS: 239 14:09:42 -35.857701 0.084599 BFGS: 240 14:09:42 -35.868340 0.080129 BFGS: 241 14:09:43 -35.878787 0.075622 BFGS: 242 14:09:43 -35.889027 0.071081 BFGS: 243 14:09:44 -35.899044 0.066513 BFGS: 244 14:09:44 -35.908823 0.063985 BFGS: 245 14:09:45 -35.918350 0.062322 BFGS: 246 14:09:45 -35.927611 0.060985 BFGS: 247 14:09:45 -35.936591 0.059606 BFGS: 248 14:09:45 -35.945278 0.058264 BFGS: 249 14:09:46 -35.953658 0.057662 BFGS: 250 14:09:46 -35.961718 0.057378 BFGS: 251 14:09:46 -35.969445 0.057385 BFGS: 252 14:09:46 -35.976826 0.057644 BFGS: 253 14:09:46 -35.983851 0.058105 BFGS: 254 14:09:46 -35.990507 0.058711 BFGS: 255 14:09:46 -35.996800 0.059257 BFGS: 256 14:09:47 -36.002569 0.059850 BFGS: 257 14:09:47 -36.007989 0.060421 BFGS: 258 14:09:47 -36.013035 0.060884 BFGS: 259 14:09:47 -36.017685 0.061151 BFGS: 260 14:09:47 -36.021921 0.061129 BFGS: 261 14:09:47 -36.025732 0.060713 BFGS: 262 14:09:47 -36.029104 0.059786 BFGS: 263 14:09:47 -36.032026 0.058201 BFGS: 264 14:09:47 -36.034489 0.055767 BFGS: 265 14:09:47 -36.036482 0.052206 BFGS: 266 14:09:47 -36.037995 0.047056 BFGS: 267 14:09:48 -36.039013 0.039361 BFGS: 268 14:09:48 -36.039503 0.027558 BFGS: 269 14:09:48 -36.039657 0.020257 BFGS: 270 14:09:48 -36.039944 0.003039 BFGS: 271 14:09:48 -36.040017 0.005368 BFGS: 272 14:09:48 -36.040043 0.005406 BFGS: 273 14:09:48 -36.040054 0.003891 BFGS: 274 14:09:48 -36.040063 0.001862 BFGS: 275 14:09:48 -36.040067 0.001021 BFGS: 276 14:09:48 -36.040069 0.000638 BFGS: 277 14:09:48 -36.040070 0.000313 BFGS: 278 14:09:48 -36.040071 0.000087 BFGS: 279 14:09:48 -36.040071 0.000036 BFGS: 280 14:09:48 -36.040071 0.000013 BFGS: 281 14:09:49 -36.040071 0.000004 BFGS: 282 14:09:49 -36.040071 0.000001 BFGS: 283 14:09:49 -36.040071 0.000000 BFGS: 284 14:09:49 -36.040071 0.000000 BFGS: 285 14:09:49 -36.040071 0.000000 Minimization converged after 285 steps. Maximum force component: 2.1702428863580636e-09 eV/Angstrom Maximum stress component: 6.348256202273528e-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. 0. 0. ] [0.66666667 0.33333333 0.33333333] [0.33333333 0.66666667 0.66666667] [1. 1. 0.5 ] [0.66666667 0.33333333 0.83333333] [0.33333333 0.66666667 0.16666667] [0.55848471 0.91534092 0.32847635] [0.08465908 0.6431438 0.32847635] [0.3568562 0.44151529 0.32847635] [0.22515138 0.24867425 0.66180969] [0.75132575 0.97647713 0.66180969] [0.02352287 0.77484862 0.66180969] [0.89181805 0.58200759 0.99514302] [0.41799241 0.30981046 0.99514302] [0.69018954 0.10818195 0.99514302] [0.44151529 0.08465908 0.67152365] [0.91534092 0.3568562 0.67152365] [0.6431438 0.55848471 0.67152365] [0.10818195 0.41799241 0.00485698] [0.58200759 0.69018954 0.00485698] [0.30981046 0.89181805 0.00485698] [0.77484862 0.75132575 0.33819031] [0.24867425 0.02352287 0.33819031] [0.97647713 0.22515138 0.33819031]] cellpar = Cell([[10.926724166429066, 1.1356531662837743e-11, 8.075125912531549e-17], [-5.463362083224378, 9.462820708267238, -2.835603737643504e-16], [1.4764141482285922e-16, 2.1800525566250826e-15, 9.055164559374445]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.14110365e-46 -6.11469594e-45 -2.53982767e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.17637956e-47 7.64336993e-46 3.17478458e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.04226583e-10 -1.98392517e-09 -4.96833042e-10] [ 2.17024289e-09 2.08879392e-10 -4.96833042e-10] [-1.26601630e-09 1.77504578e-09 -4.96833042e-10] [-9.04226583e-10 -1.98392517e-09 -4.96833042e-10] [ 2.17024289e-09 2.08879392e-10 -4.96833042e-10] [-1.26601630e-09 1.77504578e-09 -4.96833042e-10] [-9.04226583e-10 -1.98392517e-09 -4.96833042e-10] [ 2.17024289e-09 2.08879392e-10 -4.96833042e-10] [-1.26601630e-09 1.77504578e-09 -4.96833042e-10] [ 9.04226583e-10 1.98392517e-09 4.96833042e-10] [-2.17024289e-09 -2.08879392e-10 4.96833042e-10] [ 1.26601630e-09 -1.77504578e-09 4.96833042e-10] [ 9.04226583e-10 1.98392517e-09 4.96833042e-10] [-2.17024289e-09 -2.08879392e-10 4.96833042e-10] [ 1.26601630e-09 -1.77504578e-09 4.96833042e-10] [ 9.04226583e-10 1.98392517e-09 4.96833042e-10] [-2.17024289e-09 -2.08879392e-10 4.96833042e-10] [ 1.26601630e-09 -1.77504578e-09 4.96833042e-10]] stress = [ 6.34825620e-11 6.34825620e-11 5.41973392e-11 -5.65436921e-28 3.18088805e-27 2.43373870e-26] energy per atom = -1.5016696104517324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0