element(s): ['I', 'Rb'] AFLOW prototype label: A3B_oP16_62_3c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.0319', '0.63185852', '0.91694087', '0.16135934', '0.64301389', '0.37040339', '0.44921116', '0.57104743', '0.26458817', '0.32665465', '0.97436354'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['I', 'I', 'I', 'Rb'] representative atom coordinates = [[0.16135934 0.25 0.64301389] [0.37040339 0.25 0.44921116] [0.57104743 0.25 0.26458817] [0.32665465 0.25 0.97436354]] spacegroup = 62 cell = [[11.0319, 0, 0], [0, 6.9706, 0], [0, 0, 10.1156]] ========================================= Step Time Energy fmax BFGS: 0 16:18:45 51.462639 17.652080 BFGS: 1 16:18:46 44.293473 14.894230 BFGS: 2 16:18:47 38.312891 13.498034 BFGS: 3 16:18:47 33.431840 12.589167 BFGS: 4 16:18:48 29.317053 11.792371 BFGS: 5 16:18:48 25.734651 11.074197 BFGS: 6 16:18:49 22.548476 10.414546 BFGS: 7 16:18:50 19.672398 9.801028 BFGS: 8 16:18:50 17.050560 9.225782 BFGS: 9 16:18:51 14.645664 8.685541 BFGS: 10 16:18:52 12.433265 8.174240 BFGS: 11 16:18:52 10.394681 7.691777 BFGS: 12 16:18:53 8.516745 7.238793 BFGS: 13 16:18:54 6.789404 6.809154 BFGS: 14 16:18:54 5.203204 6.406487 BFGS: 15 16:18:55 3.749279 6.028021 BFGS: 16 16:18:56 2.420291 5.674862 BFGS: 17 16:18:57 1.207903 5.345821 BFGS: 18 16:18:57 0.103625 5.039911 BFGS: 19 16:18:58 -0.901159 4.756059 BFGS: 20 16:18:59 -1.815148 4.495573 BFGS: 21 16:18:59 -2.647101 4.251256 BFGS: 22 16:19:00 -3.404468 4.024758 BFGS: 23 16:19:01 -4.095116 3.816019 BFGS: 24 16:19:01 -4.726144 3.622911 BFGS: 25 16:19:02 -5.304181 3.444197 BFGS: 26 16:19:03 -5.835433 3.284451 BFGS: 27 16:19:03 -6.325175 3.130769 BFGS: 28 16:19:04 -6.778700 2.987317 BFGS: 29 16:19:05 -7.199539 2.854408 BFGS: 30 16:19:05 -7.592180 2.734170 BFGS: 31 16:19:06 -7.959603 2.618176 BFGS: 32 16:19:07 -8.304292 2.510109 BFGS: 33 16:19:07 -8.628851 2.409278 BFGS: 34 16:19:08 -8.935933 2.320463 BFGS: 35 16:19:09 -9.227074 2.231163 BFGS: 36 16:19:09 -9.504114 2.147667 BFGS: 37 16:19:10 -9.768776 2.075347 BFGS: 38 16:19:11 -10.021819 2.001145 BFGS: 39 16:19:11 -10.264928 1.932766 BFGS: 40 16:19:12 -10.499046 1.867721 BFGS: 41 16:19:13 -10.725119 1.805628 BFGS: 42 16:19:13 -10.943998 1.747079 BFGS: 43 16:19:14 -11.156356 1.691663 BFGS: 44 16:19:15 -11.362787 1.639135 BFGS: 45 16:19:15 -11.563797 1.589227 BFGS: 46 16:19:16 -11.759798 1.541729 BFGS: 47 16:19:17 -11.951204 1.496396 BFGS: 48 16:19:17 -12.138341 1.452971 BFGS: 49 16:19:18 -12.321487 1.411236 BFGS: 50 16:19:19 -12.500904 1.371093 BFGS: 51 16:19:19 -12.676817 1.332250 BFGS: 52 16:19:20 -12.849431 1.294509 BFGS: 53 16:19:21 -13.018936 1.257634 BFGS: 54 16:19:21 -13.185515 1.221514 BFGS: 55 16:19:22 -13.349340 1.185940 BFGS: 56 16:19:22 -13.510649 1.151766 BFGS: 57 16:19:23 -13.669878 1.116400 BFGS: 58 16:19:24 -13.826728 1.081394 BFGS: 59 16:19:24 -13.981364 1.046471 BFGS: 60 16:19:25 -14.133937 1.011576 BFGS: 61 16:19:25 -14.284575 0.976623 BFGS: 62 16:19:26 -14.433400 0.941655 BFGS: 63 16:19:27 -14.580505 0.906646 BFGS: 64 16:19:27 -14.725957 0.871635 BFGS: 65 16:19:28 -14.869790 0.836690 BFGS: 66 16:19:28 -15.012158 0.801985 BFGS: 67 16:19:29 -15.152878 0.767542 BFGS: 68 16:19:30 -15.291794 0.733561 BFGS: 69 16:19:30 -15.428861 0.716529 BFGS: 70 16:19:31 -15.563797 0.727091 BFGS: 71 16:19:32 -15.696304 0.739486 BFGS: 72 16:19:32 -15.826055 0.751170 BFGS: 73 16:19:33 -15.952668 0.762157 BFGS: 74 16:19:34 -16.075725 0.772464 BFGS: 75 16:19:34 -16.194792 0.782095 BFGS: 76 16:19:35 -16.309465 0.791061 BFGS: 77 16:19:35 -16.419409 0.799360 BFGS: 78 16:19:36 -16.524407 0.806975 BFGS: 79 16:19:37 -16.624588 0.813878 BFGS: 80 16:19:37 -16.719785 0.820013 BFGS: 81 16:19:38 -16.810335 0.825265 BFGS: 82 16:19:39 -16.896703 0.829505 BFGS: 83 16:19:39 -16.979377 0.832525 BFGS: 84 16:19:40 -17.058817 0.834167 BFGS: 85 16:19:40 -17.135509 0.834196 BFGS: 86 16:19:41 -17.209895 0.832342 BFGS: 87 16:19:42 -17.282326 0.828316 BFGS: 88 16:19:42 -17.353040 0.821789 BFGS: 89 16:19:43 -17.422259 0.812422 BFGS: 90 16:19:43 -17.489998 0.799853 BFGS: 91 16:19:44 -17.556276 0.783704 BFGS: 92 16:19:45 -17.621027 0.763584 BFGS: 93 16:19:45 -17.684126 0.739088 BFGS: 94 16:19:46 -17.745402 0.709814 BFGS: 95 16:19:47 -17.804646 0.675362 BFGS: 96 16:19:47 -17.861621 0.635350 BFGS: 97 16:19:48 -17.916079 0.589424 BFGS: 98 16:19:48 -17.967774 0.539670 BFGS: 99 16:19:49 -18.016486 0.524549 BFGS: 100 16:19:50 -18.062040 0.504787 BFGS: 101 16:19:50 -18.104355 0.482505 BFGS: 102 16:19:51 -18.143575 0.452565 BFGS: 103 16:19:52 -18.179750 0.417045 BFGS: 104 16:19:52 -18.213338 0.375858 BFGS: 105 16:19:53 -18.245183 0.349860 BFGS: 106 16:19:54 -18.276753 0.369250 BFGS: 107 16:19:54 -18.309770 0.385595 BFGS: 108 16:19:55 -18.347552 0.390729 BFGS: 109 16:19:55 -18.394412 0.370633 BFGS: 110 16:19:56 -18.456250 0.320280 BFGS: 111 16:19:57 -18.496947 0.365865 BFGS: 112 16:19:57 -18.527000 0.386297 BFGS: 113 16:19:58 -18.551254 0.363366 BFGS: 114 16:19:59 -18.576178 0.314564 BFGS: 115 16:19:59 -18.603993 0.319804 BFGS: 116 16:20:00 -18.631925 0.313070 BFGS: 117 16:20:01 -18.657866 0.244154 BFGS: 118 16:20:01 -18.672925 0.234292 BFGS: 119 16:20:02 -18.681934 0.210618 BFGS: 120 16:20:03 -18.686742 0.177089 BFGS: 121 16:20:03 -18.691818 0.132931 BFGS: 122 16:20:04 -18.700745 0.120851 BFGS: 123 16:20:05 -18.705096 0.089696 BFGS: 124 16:20:05 -18.707449 0.112326 BFGS: 125 16:20:06 -18.710400 0.133171 BFGS: 126 16:20:07 -18.716445 0.147743 BFGS: 127 16:20:07 -18.727706 0.204815 BFGS: 128 16:20:08 -18.742896 0.272911 BFGS: 129 16:20:09 -18.753874 0.273606 BFGS: 130 16:20:09 -18.761613 0.239006 BFGS: 131 16:20:10 -18.766156 0.190168 BFGS: 132 16:20:11 -18.768322 0.169138 BFGS: 133 16:20:11 -18.773689 0.168908 BFGS: 134 16:20:12 -18.781001 0.201657 BFGS: 135 16:20:12 -18.789585 0.241411 BFGS: 136 16:20:13 -18.798814 0.275438 BFGS: 137 16:20:14 -18.811832 0.299634 BFGS: 138 16:20:14 -18.829487 0.313826 BFGS: 139 16:20:15 -18.851026 0.319218 BFGS: 140 16:20:16 -18.875706 0.343445 BFGS: 141 16:20:17 -18.903026 0.388231 BFGS: 142 16:20:17 -18.932660 0.432555 BFGS: 143 16:20:18 -18.964395 0.476015 BFGS: 144 16:20:19 -18.998089 0.518395 BFGS: 145 16:20:19 -19.033644 0.559573 BFGS: 146 16:20:20 -19.070994 0.599476 BFGS: 147 16:20:21 -19.110091 0.638063 BFGS: 148 16:20:22 -19.150902 0.675312 BFGS: 149 16:20:23 -19.193402 0.711220 BFGS: 150 16:20:24 -19.237573 0.745796 BFGS: 151 16:20:25 -19.283402 0.779062 BFGS: 152 16:20:25 -19.330880 0.811053 BFGS: 153 16:20:26 -19.380002 0.841814 BFGS: 154 16:20:27 -19.430765 0.871076 BFGS: 155 16:20:28 -19.483163 0.899345 BFGS: 156 16:20:29 -19.537197 0.926682 BFGS: 157 16:20:29 -19.592906 0.953153 BFGS: 158 16:20:30 -19.650316 0.978774 BFGS: 159 16:20:31 -19.709470 1.003653 BFGS: 160 16:20:32 -19.770417 1.027862 BFGS: 161 16:20:33 -19.833215 1.051606 BFGS: 162 16:20:33 -19.897950 1.074946 BFGS: 163 16:20:34 -19.964714 1.098019 BFGS: 164 16:20:35 -20.033615 1.120910 BFGS: 165 16:20:36 -20.104780 1.143726 BFGS: 166 16:20:37 -20.178469 1.174317 BFGS: 167 16:20:37 -20.253947 1.197009 BFGS: 168 16:20:38 -20.333126 1.220290 BFGS: 169 16:20:39 -20.415094 1.244160 BFGS: 170 16:20:40 -20.500210 1.268275 BFGS: 171 16:20:41 -20.588583 1.292385 BFGS: 172 16:20:42 -20.680400 1.316596 BFGS: 173 16:20:42 -20.775939 1.340785 BFGS: 174 16:20:43 -20.875401 1.364877 BFGS: 175 16:20:44 -20.979141 1.388867 BFGS: 176 16:20:45 -21.087585 1.412751 BFGS: 177 16:20:45 -21.201129 1.436452 BFGS: 178 16:20:46 -21.320328 1.459859 BFGS: 179 16:20:47 -21.445761 1.482759 BFGS: 180 16:20:47 -21.577953 1.504706 BFGS: 181 16:20:48 -21.717204 1.524862 BFGS: 182 16:20:49 -21.863196 1.541753 BFGS: 183 16:20:49 -22.014282 1.553906 BFGS: 184 16:20:50 -22.166787 1.556588 BFGS: 185 16:20:51 -22.307832 1.543578 BFGS: 186 16:20:52 -22.440993 1.517748 BFGS: 187 16:20:52 -22.563883 1.480733 BFGS: 188 16:20:53 -22.679314 1.434223 BFGS: 189 16:20:54 -22.785948 1.387749 BFGS: 190 16:20:54 -22.891683 1.325367 BFGS: 191 16:20:55 -22.980564 1.263774 BFGS: 192 16:20:56 -23.079946 1.186722 BFGS: 193 16:20:56 -23.158259 1.126414 BFGS: 194 16:20:57 -23.247978 1.042582 BFGS: 195 16:20:58 -23.323642 0.966955 BFGS: 196 16:20:58 -23.402074 0.882372 BFGS: 197 16:20:59 -23.475931 0.799211 BFGS: 198 16:21:00 -23.550237 0.710963 BFGS: 199 16:21:00 -23.623032 0.621386 BFGS: 200 16:21:01 -23.696447 0.604973 BFGS: 201 16:21:02 -23.769902 0.632816 BFGS: 202 16:21:02 -23.844942 0.659071 BFGS: 203 16:21:03 -23.919744 0.681304 BFGS: 204 16:21:04 -23.997366 0.707593 BFGS: 205 16:21:04 -24.068918 0.724467 BFGS: 206 16:21:05 -24.136926 0.740990 BFGS: 207 16:21:06 -24.199836 0.749458 BFGS: 208 16:21:06 -24.259373 0.756713 BFGS: 209 16:21:07 -24.314683 0.756958 BFGS: 210 16:21:07 -24.367119 0.756036 BFGS: 211 16:21:08 -24.416154 0.748870 BFGS: 212 16:21:09 -24.462877 0.741023 BFGS: 213 16:21:09 -24.506873 0.727381 BFGS: 214 16:21:10 -24.549019 0.713595 BFGS: 215 16:21:10 -24.588923 0.711232 BFGS: 216 16:21:11 -24.627398 0.742027 BFGS: 217 16:21:12 -24.664049 0.762277 BFGS: 218 16:21:12 -24.699553 0.779367 BFGS: 219 16:21:13 -24.733647 0.786027 BFGS: 220 16:21:13 -24.766827 0.791074 BFGS: 221 16:21:14 -24.799063 0.785508 BFGS: 222 16:21:15 -24.830585 0.779292 BFGS: 223 16:21:15 -24.861634 0.762348 BFGS: 224 16:21:16 -24.892132 0.744704 BFGS: 225 16:21:17 -24.922787 0.717074 BFGS: 226 16:21:17 -24.952856 0.686834 BFGS: 227 16:21:18 -24.982999 0.646125 BFGS: 228 16:21:18 -25.012865 0.601516 BFGS: 229 16:21:19 -25.042484 0.541142 BFGS: 230 16:21:20 -25.070923 0.471058 BFGS: 231 16:21:20 -25.097014 0.382727 BFGS: 232 16:21:21 -25.119994 0.272292 BFGS: 233 16:21:21 -25.136840 0.106717 BFGS: 234 16:21:22 -25.141490 0.085755 BFGS: 235 16:21:23 -25.146512 0.079792 BFGS: 236 16:21:23 -25.148140 0.076443 BFGS: 237 16:21:24 -25.148789 0.078855 BFGS: 238 16:21:25 -25.149467 0.080744 BFGS: 239 16:21:25 -25.150633 0.072081 BFGS: 240 16:21:26 -25.151868 0.055415 BFGS: 241 16:21:27 -25.152892 0.067521 BFGS: 242 16:21:27 -25.153760 0.072738 BFGS: 243 16:21:28 -25.154790 0.063344 BFGS: 244 16:21:29 -25.156013 0.072559 BFGS: 245 16:21:30 -25.157123 0.058747 BFGS: 246 16:21:30 -25.157937 0.054770 BFGS: 247 16:21:31 -25.158598 0.057546 BFGS: 248 16:21:31 -25.159312 0.055568 BFGS: 249 16:21:32 -25.160143 0.047168 BFGS: 250 16:21:33 -25.161159 0.051446 BFGS: 251 16:21:33 -25.162359 0.056005 BFGS: 252 16:21:34 -25.163544 0.053420 BFGS: 253 16:21:35 -25.164336 0.050304 BFGS: 254 16:21:35 -25.164756 0.049636 BFGS: 255 16:21:36 -25.165086 0.046125 BFGS: 256 16:21:36 -25.165588 0.037372 BFGS: 257 16:21:37 -25.166396 0.026220 BFGS: 258 16:21:38 -25.167333 0.019439 BFGS: 259 16:21:38 -25.167906 0.014814 BFGS: 260 16:21:39 -25.168068 0.009440 BFGS: 261 16:21:40 -25.168095 0.003927 BFGS: 262 16:21:40 -25.168099 0.001219 BFGS: 263 16:21:41 -25.168100 0.000311 BFGS: 264 16:21:41 -25.168100 0.000044 BFGS: 265 16:21:42 -25.168100 0.000010 BFGS: 266 16:21:43 -25.168100 0.000001 BFGS: 267 16:21:43 -25.168100 0.000001 BFGS: 268 16:21:44 -25.168100 0.000000 BFGS: 269 16:21:45 -25.168100 0.000000 Minimization converged after 269 steps. Maximum force component: 1.6092901671904778e-09 eV/Angstrom Maximum stress component: 4.1645214845102886e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[0.11307141 0.25 0.60136156] [0.38692859 0.75 0.10136156] [0.88692859 0.75 0.39863844] [0.61307141 0.25 0.89863844] [0.3753655 0.25 0.43377917] [0.1246345 0.75 0.93377917] [0.6246345 0.75 0.56622083] [0.8753655 0.25 0.06622083] [0.63621416 0.25 0.24706481] [0.86378584 0.75 0.74706481] [0.36378584 0.75 0.75293519] [0.13621416 0.25 0.25293519] [0.29307864 0.25 0.93503832] [0.20692136 0.75 0.43503832] [0.70692136 0.75 0.06496168] [0.79307864 0.25 0.56496168]] cellpar = Cell([[16.50289750339185, -9.141362131362071e-36, 0.0], [2.129605934390974e-38, 4.891273904027813, 0.0], [0.0, 0.0, 13.886120911935276]]) forces = [[-2.38472357e-10 2.41158422e-31 -1.05605879e-09] [ 2.38472357e-10 -2.41158422e-31 -1.05605879e-09] [ 2.38472357e-10 1.20579211e-30 1.05605879e-09] [-2.38472357e-10 2.41158422e-31 1.05605879e-09] [-1.14530675e-09 1.20579211e-30 1.60929017e-09] [ 1.14530675e-09 2.41158422e-31 1.60929017e-09] [ 1.14530675e-09 -7.23475267e-31 -1.60929017e-09] [-1.14530675e-09 -2.41158422e-31 -1.60929017e-09] [-1.39672406e-10 7.73679923e-47 -1.07251702e-09] [ 1.39672406e-10 -4.82316845e-31 -1.07251702e-09] [ 1.39672406e-10 -7.73679923e-47 1.07251702e-09] [-1.39672406e-10 -4.82316845e-31 1.07251702e-09] [-4.25845525e-10 1.92926738e-30 -1.40469267e-09] [ 4.25845525e-10 -1.44695053e-30 -1.40469267e-09] [ 4.25845525e-10 9.64633690e-31 1.40469267e-09] [-4.25845525e-10 -4.82316845e-31 1.40469267e-09]] stress = [9.49235510e-12 3.13589332e-11 4.16452148e-11 0.00000000e+00 0.00000000e+00 3.05399463e-34] energy per atom = -1.5730062597981613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0