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