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 03:18:05 51.462639 17.6521 BFGS: 1 03:18:05 44.293473 14.8942 BFGS: 2 03:18:05 38.312891 13.4980 BFGS: 3 03:18:05 33.431840 12.5892 BFGS: 4 03:18:05 29.317053 11.7924 BFGS: 5 03:18:05 25.734651 11.0742 BFGS: 6 03:18:05 22.548476 10.4145 BFGS: 7 03:18:05 19.672398 9.8010 BFGS: 8 03:18:05 17.050560 9.2258 BFGS: 9 03:18:05 14.645664 8.6855 BFGS: 10 03:18:06 12.433265 8.1742 BFGS: 11 03:18:06 10.394681 7.6918 BFGS: 12 03:18:06 8.516745 7.2388 BFGS: 13 03:18:06 6.789404 6.8092 BFGS: 14 03:18:06 5.203204 6.4065 BFGS: 15 03:18:06 3.749279 6.0280 BFGS: 16 03:18:06 2.420291 5.6749 BFGS: 17 03:18:06 1.207903 5.3458 BFGS: 18 03:18:06 0.103625 5.0399 BFGS: 19 03:18:06 -0.901159 4.7561 BFGS: 20 03:18:06 -1.815148 4.4956 BFGS: 21 03:18:06 -2.647101 4.2513 BFGS: 22 03:18:06 -3.404468 4.0248 BFGS: 23 03:18:06 -4.095116 3.8160 BFGS: 24 03:18:07 -4.726144 3.6229 BFGS: 25 03:18:07 -5.304181 3.4442 BFGS: 26 03:18:07 -5.835433 3.2845 BFGS: 27 03:18:07 -6.325175 3.1308 BFGS: 28 03:18:07 -6.778700 2.9873 BFGS: 29 03:18:07 -7.199539 2.8544 BFGS: 30 03:18:07 -7.592180 2.7342 BFGS: 31 03:18:07 -7.959603 2.6182 BFGS: 32 03:18:07 -8.304292 2.5101 BFGS: 33 03:18:07 -8.628851 2.4093 BFGS: 34 03:18:07 -8.935933 2.3205 BFGS: 35 03:18:07 -9.227074 2.2312 BFGS: 36 03:18:07 -9.504114 2.1477 BFGS: 37 03:18:07 -9.768776 2.0753 BFGS: 38 03:18:07 -10.021819 2.0011 BFGS: 39 03:18:08 -10.264928 1.9328 BFGS: 40 03:18:08 -10.499046 1.8677 BFGS: 41 03:18:08 -10.725119 1.8056 BFGS: 42 03:18:08 -10.943998 1.7471 BFGS: 43 03:18:08 -11.156356 1.6917 BFGS: 44 03:18:08 -11.362787 1.6391 BFGS: 45 03:18:08 -11.563797 1.5892 BFGS: 46 03:18:08 -11.759798 1.5417 BFGS: 47 03:18:08 -11.951204 1.4964 BFGS: 48 03:18:08 -12.138341 1.4530 BFGS: 49 03:18:08 -12.321487 1.4112 BFGS: 50 03:18:08 -12.500904 1.3711 BFGS: 51 03:18:08 -12.676817 1.3323 BFGS: 52 03:18:08 -12.849431 1.2945 BFGS: 53 03:18:08 -13.018936 1.2576 BFGS: 54 03:18:09 -13.185515 1.2215 BFGS: 55 03:18:09 -13.349340 1.1859 BFGS: 56 03:18:09 -13.510649 1.1518 BFGS: 57 03:18:09 -13.669878 1.1164 BFGS: 58 03:18:09 -13.826728 1.0814 BFGS: 59 03:18:09 -13.981364 1.0465 BFGS: 60 03:18:09 -14.133937 1.0116 BFGS: 61 03:18:09 -14.284575 0.9766 BFGS: 62 03:18:09 -14.433400 0.9417 BFGS: 63 03:18:09 -14.580505 0.9066 BFGS: 64 03:18:09 -14.725957 0.8716 BFGS: 65 03:18:09 -14.869790 0.8367 BFGS: 66 03:18:09 -15.012158 0.8020 BFGS: 67 03:18:09 -15.152878 0.7675 BFGS: 68 03:18:09 -15.291794 0.7336 BFGS: 69 03:18:10 -15.428861 0.7165 BFGS: 70 03:18:10 -15.563797 0.7271 BFGS: 71 03:18:10 -15.696304 0.7395 BFGS: 72 03:18:10 -15.826055 0.7512 BFGS: 73 03:18:10 -15.952668 0.7622 BFGS: 74 03:18:10 -16.075725 0.7725 BFGS: 75 03:18:10 -16.194792 0.7821 BFGS: 76 03:18:10 -16.309465 0.7911 BFGS: 77 03:18:10 -16.419409 0.7994 BFGS: 78 03:18:10 -16.524407 0.8070 BFGS: 79 03:18:10 -16.624588 0.8139 BFGS: 80 03:18:10 -16.719785 0.8200 BFGS: 81 03:18:10 -16.810335 0.8253 BFGS: 82 03:18:10 -16.896703 0.8295 BFGS: 83 03:18:10 -16.979377 0.8325 BFGS: 84 03:18:11 -17.058817 0.8342 BFGS: 85 03:18:11 -17.135509 0.8342 BFGS: 86 03:18:11 -17.209895 0.8323 BFGS: 87 03:18:11 -17.282326 0.8283 BFGS: 88 03:18:11 -17.353040 0.8218 BFGS: 89 03:18:11 -17.422259 0.8124 BFGS: 90 03:18:11 -17.489998 0.7999 BFGS: 91 03:18:11 -17.556276 0.7837 BFGS: 92 03:18:11 -17.621027 0.7636 BFGS: 93 03:18:11 -17.684126 0.7391 BFGS: 94 03:18:11 -17.745402 0.7098 BFGS: 95 03:18:11 -17.804646 0.6754 BFGS: 96 03:18:11 -17.861621 0.6353 BFGS: 97 03:18:11 -17.916079 0.5894 BFGS: 98 03:18:11 -17.967774 0.5397 BFGS: 99 03:18:12 -18.016486 0.5245 BFGS: 100 03:18:12 -18.062040 0.5048 BFGS: 101 03:18:12 -18.104355 0.4825 BFGS: 102 03:18:12 -18.143575 0.4526 BFGS: 103 03:18:12 -18.179750 0.4170 BFGS: 104 03:18:12 -18.213338 0.3759 BFGS: 105 03:18:12 -18.245183 0.3499 BFGS: 106 03:18:12 -18.276753 0.3692 BFGS: 107 03:18:12 -18.309770 0.3856 BFGS: 108 03:18:12 -18.347552 0.3907 BFGS: 109 03:18:12 -18.394412 0.3706 BFGS: 110 03:18:12 -18.456250 0.3203 BFGS: 111 03:18:12 -18.496947 0.3659 BFGS: 112 03:18:12 -18.527000 0.3863 BFGS: 113 03:18:12 -18.551254 0.3634 BFGS: 114 03:18:12 -18.576178 0.3146 BFGS: 115 03:18:13 -18.603993 0.3198 BFGS: 116 03:18:13 -18.631925 0.3131 BFGS: 117 03:18:13 -18.657866 0.2442 BFGS: 118 03:18:13 -18.672925 0.2343 BFGS: 119 03:18:13 -18.681934 0.2106 BFGS: 120 03:18:13 -18.686742 0.1771 BFGS: 121 03:18:13 -18.691818 0.1329 BFGS: 122 03:18:13 -18.700745 0.1209 BFGS: 123 03:18:13 -18.705096 0.0897 BFGS: 124 03:18:13 -18.707449 0.1123 BFGS: 125 03:18:13 -18.710400 0.1332 BFGS: 126 03:18:13 -18.716445 0.1477 BFGS: 127 03:18:13 -18.727706 0.2048 BFGS: 128 03:18:13 -18.742896 0.2729 BFGS: 129 03:18:13 -18.753874 0.2736 BFGS: 130 03:18:14 -18.761613 0.2390 BFGS: 131 03:18:14 -18.766156 0.1902 BFGS: 132 03:18:14 -18.768322 0.1691 BFGS: 133 03:18:14 -18.773689 0.1689 BFGS: 134 03:18:14 -18.781001 0.2017 BFGS: 135 03:18:14 -18.789585 0.2414 BFGS: 136 03:18:14 -18.798814 0.2754 BFGS: 137 03:18:14 -18.811832 0.2996 BFGS: 138 03:18:14 -18.829487 0.3138 BFGS: 139 03:18:14 -18.851026 0.3192 BFGS: 140 03:18:14 -18.875706 0.3434 BFGS: 141 03:18:14 -18.903026 0.3882 BFGS: 142 03:18:14 -18.932660 0.4326 BFGS: 143 03:18:14 -18.964395 0.4760 BFGS: 144 03:18:14 -18.998089 0.5184 BFGS: 145 03:18:15 -19.033644 0.5596 BFGS: 146 03:18:15 -19.070994 0.5995 BFGS: 147 03:18:15 -19.110091 0.6381 BFGS: 148 03:18:15 -19.150902 0.6753 BFGS: 149 03:18:15 -19.193402 0.7112 BFGS: 150 03:18:15 -19.237573 0.7458 BFGS: 151 03:18:15 -19.283402 0.7791 BFGS: 152 03:18:15 -19.330880 0.8111 BFGS: 153 03:18:15 -19.380002 0.8418 BFGS: 154 03:18:15 -19.430765 0.8711 BFGS: 155 03:18:15 -19.483163 0.8993 BFGS: 156 03:18:15 -19.537197 0.9267 BFGS: 157 03:18:15 -19.592906 0.9532 BFGS: 158 03:18:15 -19.650316 0.9788 BFGS: 159 03:18:15 -19.709470 1.0037 BFGS: 160 03:18:16 -19.770417 1.0279 BFGS: 161 03:18:16 -19.833215 1.0516 BFGS: 162 03:18:16 -19.897950 1.0749 BFGS: 163 03:18:16 -19.964714 1.0980 BFGS: 164 03:18:16 -20.033615 1.1209 BFGS: 165 03:18:16 -20.104780 1.1437 BFGS: 166 03:18:16 -20.178469 1.1743 BFGS: 167 03:18:16 -20.253947 1.1970 BFGS: 168 03:18:16 -20.333126 1.2203 BFGS: 169 03:18:16 -20.415094 1.2442 BFGS: 170 03:18:16 -20.500210 1.2683 BFGS: 171 03:18:16 -20.588583 1.2924 BFGS: 172 03:18:16 -20.680400 1.3166 BFGS: 173 03:18:16 -20.775939 1.3408 BFGS: 174 03:18:16 -20.875401 1.3649 BFGS: 175 03:18:17 -20.979141 1.3889 BFGS: 176 03:18:17 -21.087585 1.4128 BFGS: 177 03:18:17 -21.201129 1.4365 BFGS: 178 03:18:17 -21.320328 1.4599 BFGS: 179 03:18:17 -21.445761 1.4828 BFGS: 180 03:18:17 -21.577953 1.5047 BFGS: 181 03:18:17 -21.717204 1.5249 BFGS: 182 03:18:17 -21.863196 1.5418 BFGS: 183 03:18:17 -22.014282 1.5539 BFGS: 184 03:18:17 -22.166787 1.5566 BFGS: 185 03:18:17 -22.307832 1.5436 BFGS: 186 03:18:17 -22.440993 1.5177 BFGS: 187 03:18:17 -22.563883 1.4807 BFGS: 188 03:18:17 -22.679314 1.4342 BFGS: 189 03:18:17 -22.785948 1.3877 BFGS: 190 03:18:18 -22.891683 1.3254 BFGS: 191 03:18:18 -22.980564 1.2638 BFGS: 192 03:18:18 -23.079946 1.1867 BFGS: 193 03:18:18 -23.158259 1.1264 BFGS: 194 03:18:18 -23.247978 1.0426 BFGS: 195 03:18:18 -23.323642 0.9670 BFGS: 196 03:18:18 -23.402074 0.8824 BFGS: 197 03:18:18 -23.475931 0.7992 BFGS: 198 03:18:18 -23.550237 0.7110 BFGS: 199 03:18:18 -23.623032 0.6214 BFGS: 200 03:18:18 -23.696447 0.6050 BFGS: 201 03:18:18 -23.769902 0.6328 BFGS: 202 03:18:18 -23.844942 0.6591 BFGS: 203 03:18:18 -23.919744 0.6813 BFGS: 204 03:18:18 -23.997366 0.7076 BFGS: 205 03:18:19 -24.068918 0.7245 BFGS: 206 03:18:19 -24.136926 0.7410 BFGS: 207 03:18:19 -24.199836 0.7495 BFGS: 208 03:18:19 -24.259373 0.7567 BFGS: 209 03:18:19 -24.314683 0.7570 BFGS: 210 03:18:19 -24.367119 0.7560 BFGS: 211 03:18:19 -24.416154 0.7489 BFGS: 212 03:18:19 -24.462877 0.7410 BFGS: 213 03:18:19 -24.506873 0.7274 BFGS: 214 03:18:19 -24.549019 0.7136 BFGS: 215 03:18:19 -24.588923 0.7112 BFGS: 216 03:18:19 -24.627398 0.7420 BFGS: 217 03:18:19 -24.664049 0.7623 BFGS: 218 03:18:19 -24.699553 0.7794 BFGS: 219 03:18:19 -24.733647 0.7860 BFGS: 220 03:18:20 -24.766827 0.7911 BFGS: 221 03:18:20 -24.799063 0.7855 BFGS: 222 03:18:20 -24.830585 0.7793 BFGS: 223 03:18:20 -24.861634 0.7623 BFGS: 224 03:18:20 -24.892132 0.7447 BFGS: 225 03:18:20 -24.922787 0.7171 BFGS: 226 03:18:20 -24.952856 0.6868 BFGS: 227 03:18:20 -24.982999 0.6461 BFGS: 228 03:18:20 -25.012865 0.6015 BFGS: 229 03:18:20 -25.042484 0.5411 BFGS: 230 03:18:20 -25.070923 0.4711 BFGS: 231 03:18:20 -25.097014 0.3827 BFGS: 232 03:18:20 -25.119994 0.2723 BFGS: 233 03:18:20 -25.136840 0.1067 BFGS: 234 03:18:20 -25.141490 0.0858 BFGS: 235 03:18:21 -25.146512 0.0798 BFGS: 236 03:18:21 -25.148140 0.0764 BFGS: 237 03:18:21 -25.148789 0.0789 BFGS: 238 03:18:21 -25.149467 0.0807 BFGS: 239 03:18:21 -25.150633 0.0721 BFGS: 240 03:18:21 -25.151868 0.0554 BFGS: 241 03:18:21 -25.152892 0.0675 BFGS: 242 03:18:21 -25.153760 0.0727 BFGS: 243 03:18:21 -25.154790 0.0633 BFGS: 244 03:18:21 -25.156013 0.0726 BFGS: 245 03:18:21 -25.157123 0.0587 BFGS: 246 03:18:21 -25.157937 0.0548 BFGS: 247 03:18:21 -25.158598 0.0575 BFGS: 248 03:18:21 -25.159312 0.0556 BFGS: 249 03:18:21 -25.160143 0.0472 BFGS: 250 03:18:22 -25.161159 0.0514 BFGS: 251 03:18:22 -25.162359 0.0560 BFGS: 252 03:18:22 -25.163544 0.0534 BFGS: 253 03:18:22 -25.164336 0.0503 BFGS: 254 03:18:22 -25.164756 0.0496 BFGS: 255 03:18:22 -25.165086 0.0461 BFGS: 256 03:18:22 -25.165588 0.0374 BFGS: 257 03:18:22 -25.166396 0.0262 BFGS: 258 03:18:22 -25.167333 0.0194 BFGS: 259 03:18:22 -25.167906 0.0148 BFGS: 260 03:18:22 -25.168068 0.0094 BFGS: 261 03:18:22 -25.168095 0.0039 BFGS: 262 03:18:22 -25.168099 0.0012 BFGS: 263 03:18:22 -25.168100 0.0003 BFGS: 264 03:18:22 -25.168100 0.0000 BFGS: 265 03:18:23 -25.168100 0.0000 BFGS: 266 03:18:23 -25.168100 0.0000 BFGS: 267 03:18:23 -25.168100 0.0000 BFGS: 268 03:18:23 -25.168100 0.0000 BFGS: 269 03:18:23 -25.168100 0.0000 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