element(s): ['Cl', 'F'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2788', '0.67911799', '0.51060482', '0.15580745', '0.6270095', '0.044506939', '0.89506012', '0.84823387', '0.47266409', '0.36363901'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'F', 'F'] representative atom coordinates = [[0.15580745 0.25 0.6270095 ] [0.04450694 0.25 0.89506012] [0.84823387 0.47266409 0.36363901]] spacegroup = 62 cell = [[9.2788, 0, 0], [0, 6.3014, 0], [0, 0, 4.7378]] ========================================= Step Time Energy fmax BFGS: 0 14:02:10 155.727450 33.959185 BFGS: 1 14:02:11 136.215770 27.989813 BFGS: 2 14:02:12 123.231561 25.024781 BFGS: 3 14:02:13 113.883064 22.883298 BFGS: 4 14:02:13 106.477755 21.181318 BFGS: 5 14:02:14 100.250539 20.158171 BFGS: 6 14:02:15 94.795976 19.493548 BFGS: 7 14:02:15 89.876625 18.846642 BFGS: 8 14:02:16 85.323961 18.216350 BFGS: 9 14:02:17 81.036840 17.591269 BFGS: 10 14:02:18 76.944534 16.964589 BFGS: 11 14:02:19 73.000399 16.331959 BFGS: 12 14:02:19 69.176637 15.691138 BFGS: 13 14:02:20 65.460653 15.042534 BFGS: 14 14:02:21 61.852292 14.398172 BFGS: 15 14:02:21 58.367304 13.735806 BFGS: 16 14:02:22 55.002267 13.095169 BFGS: 17 14:02:23 51.791514 12.462935 BFGS: 18 14:02:23 48.745355 11.833212 BFGS: 19 14:02:24 45.872875 11.228057 BFGS: 20 14:02:24 43.185942 10.652506 BFGS: 21 14:02:25 40.745063 10.126821 BFGS: 22 14:02:25 38.557178 9.643819 BFGS: 23 14:02:26 36.587863 9.205871 BFGS: 24 14:02:26 34.805494 8.807997 BFGS: 25 14:02:27 33.181878 8.445391 BFGS: 26 14:02:27 31.692483 8.113615 BFGS: 27 14:02:28 30.316335 7.808695 BFGS: 28 14:02:28 29.035734 7.527155 BFGS: 29 14:02:29 27.835877 7.265997 BFGS: 30 14:02:29 26.704453 7.022666 BFGS: 31 14:02:30 25.631251 6.794997 BFGS: 32 14:02:30 24.607804 6.581162 BFGS: 33 14:02:31 23.627079 6.379618 BFGS: 34 14:02:31 22.683221 6.189056 BFGS: 35 14:02:31 21.771337 6.008365 BFGS: 36 14:02:31 20.887320 5.836591 BFGS: 37 14:02:31 20.027713 5.672936 BFGS: 38 14:02:32 19.189593 5.516668 BFGS: 39 14:02:32 18.370432 5.380594 BFGS: 40 14:02:33 17.567305 5.237135 BFGS: 41 14:02:33 16.779437 5.120271 BFGS: 42 14:02:33 16.005378 5.040189 BFGS: 43 14:02:34 15.243891 4.960113 BFGS: 44 14:02:35 14.493961 4.880033 BFGS: 45 14:02:35 13.754663 4.805818 BFGS: 46 14:02:35 13.024590 4.724283 BFGS: 47 14:02:35 12.303397 4.642676 BFGS: 48 14:02:35 11.591852 4.562505 BFGS: 49 14:02:36 10.888795 4.486199 BFGS: 50 14:02:36 10.195689 4.403874 BFGS: 51 14:02:36 9.511987 4.321513 BFGS: 52 14:02:36 8.837666 4.239049 BFGS: 53 14:02:36 8.172774 4.156434 BFGS: 54 14:02:36 7.517417 4.073638 BFGS: 55 14:02:36 6.871737 3.990643 BFGS: 56 14:02:36 6.235910 3.907446 BFGS: 57 14:02:37 5.609902 3.829341 BFGS: 58 14:02:37 4.994109 3.744905 BFGS: 59 14:02:37 4.388611 3.660424 BFGS: 60 14:02:38 3.793294 3.575913 BFGS: 61 14:02:38 3.208023 3.497714 BFGS: 62 14:02:38 2.632958 3.414393 BFGS: 63 14:02:39 2.069481 3.327923 BFGS: 64 14:02:39 1.518276 3.242140 BFGS: 65 14:02:39 0.979420 3.156598 BFGS: 66 14:02:40 0.453023 3.071519 BFGS: 67 14:02:40 -0.061119 2.988226 BFGS: 68 14:02:40 -0.562631 2.906162 BFGS: 69 14:02:41 -1.051330 2.827944 BFGS: 70 14:02:41 -1.526887 2.746208 BFGS: 71 14:02:41 -1.989750 2.662671 BFGS: 72 14:02:42 -2.440018 2.579764 BFGS: 73 14:02:42 -2.876929 2.497924 BFGS: 74 14:02:42 -3.300537 2.417321 BFGS: 75 14:02:43 -3.711449 2.339459 BFGS: 76 14:02:43 -4.109742 2.278431 BFGS: 77 14:02:43 -4.495079 2.218335 BFGS: 78 14:02:44 -4.867776 2.159335 BFGS: 79 14:02:44 -5.227925 2.101324 BFGS: 80 14:02:44 -5.576144 2.049017 BFGS: 81 14:02:44 -5.914219 1.993286 BFGS: 82 14:02:44 -6.241197 1.938405 BFGS: 83 14:02:44 -6.557468 1.885047 BFGS: 84 14:02:44 -6.863561 1.833240 BFGS: 85 14:02:45 -7.160337 1.784082 BFGS: 86 14:02:45 -7.448422 1.735095 BFGS: 87 14:02:45 -7.727736 1.687634 BFGS: 88 14:02:45 -7.998902 1.645000 BFGS: 89 14:02:45 -8.262488 1.599969 BFGS: 90 14:02:45 -8.518648 1.556342 BFGS: 91 14:02:45 -8.767754 1.513856 BFGS: 92 14:02:45 -9.010133 1.472376 BFGS: 93 14:02:45 -9.246056 1.431769 BFGS: 94 14:02:45 -9.476253 1.391903 BFGS: 95 14:02:46 -9.700697 1.352599 BFGS: 96 14:02:46 -9.918989 1.313852 BFGS: 97 14:02:46 -10.131529 1.278693 BFGS: 98 14:02:47 -10.337890 1.240529 BFGS: 99 14:02:47 -10.538159 1.202604 BFGS: 100 14:02:48 -10.732284 1.164957 BFGS: 101 14:02:48 -10.920192 1.127577 BFGS: 102 14:02:48 -11.101793 1.090473 BFGS: 103 14:02:49 -11.276992 1.053676 BFGS: 104 14:02:49 -11.445702 1.017226 BFGS: 105 14:02:49 -11.607843 0.981177 BFGS: 106 14:02:50 -11.763360 0.945591 BFGS: 107 14:02:50 -11.912221 0.910529 BFGS: 108 14:02:50 -12.054422 0.876055 BFGS: 109 14:02:51 -12.189995 0.842229 BFGS: 110 14:02:51 -12.319521 0.813368 BFGS: 111 14:02:52 -12.443307 0.789241 BFGS: 112 14:02:52 -12.560614 0.755853 BFGS: 113 14:02:52 -12.671497 0.723536 BFGS: 114 14:02:53 -12.776187 0.692267 BFGS: 115 14:02:53 -12.874928 0.662020 BFGS: 116 14:02:53 -12.968912 0.639950 BFGS: 117 14:02:54 -13.058157 0.610623 BFGS: 118 14:02:54 -13.141934 0.582324 BFGS: 119 14:02:54 -13.220573 0.555010 BFGS: 120 14:02:54 -13.294395 0.528633 BFGS: 121 14:02:55 -13.363713 0.503144 BFGS: 122 14:02:55 -13.428830 0.478495 BFGS: 123 14:02:56 -13.490036 0.454635 BFGS: 124 14:02:56 -13.547610 0.431516 BFGS: 125 14:02:56 -13.601818 0.410755 BFGS: 126 14:02:57 -13.652910 0.392586 BFGS: 127 14:02:57 -13.701315 0.376047 BFGS: 128 14:02:57 -13.747039 0.358775 BFGS: 129 14:02:58 -13.790262 0.341992 BFGS: 130 14:02:58 -13.831182 0.325638 BFGS: 131 14:02:59 -13.869981 0.333314 BFGS: 132 14:02:59 -13.906825 0.340769 BFGS: 133 14:02:59 -13.941861 0.347723 BFGS: 134 14:03:00 -13.975224 0.354119 BFGS: 135 14:03:00 -14.007035 0.359905 BFGS: 136 14:03:01 -14.037400 0.365038 BFGS: 137 14:03:01 -14.066416 0.369478 BFGS: 138 14:03:01 -14.094167 0.373192 BFGS: 139 14:03:02 -14.120729 0.376149 BFGS: 140 14:03:02 -14.146371 0.378322 BFGS: 141 14:03:03 -14.170832 0.379798 BFGS: 142 14:03:03 -14.194275 0.380436 BFGS: 143 14:03:03 -14.216749 0.380214 BFGS: 144 14:03:03 -14.238302 0.379112 BFGS: 145 14:03:04 -14.258977 0.377110 BFGS: 146 14:03:04 -14.278817 0.374187 BFGS: 147 14:03:05 -14.298029 0.370320 BFGS: 148 14:03:05 -14.316480 0.365715 BFGS: 149 14:03:05 -14.334224 0.363225 BFGS: 150 14:03:06 -14.351519 0.367765 BFGS: 151 14:03:06 -14.368182 0.372266 BFGS: 152 14:03:06 -14.384033 0.376630 BFGS: 153 14:03:07 -14.399586 0.380925 BFGS: 154 14:03:07 -14.415109 0.385384 BFGS: 155 14:03:08 -14.431075 0.390543 BFGS: 156 14:03:08 -14.448676 0.398021 BFGS: 157 14:03:08 -14.467426 0.411748 BFGS: 158 14:03:09 -14.481845 0.418005 BFGS: 159 14:03:09 -14.495424 0.418331 BFGS: 160 14:03:09 -14.505632 0.414555 BFGS: 161 14:03:10 -14.514050 0.407877 BFGS: 162 14:03:10 -14.521456 0.398296 BFGS: 163 14:03:11 -14.528723 0.384890 BFGS: 164 14:03:11 -14.537033 0.366232 BFGS: 165 14:03:12 -14.548021 0.338792 BFGS: 166 14:03:12 -14.565931 0.292450 BFGS: 167 14:03:12 -14.594484 0.215869 BFGS: 168 14:03:13 -14.615440 0.206103 BFGS: 169 14:03:13 -14.627776 0.204099 BFGS: 170 14:03:13 -14.637058 0.204073 BFGS: 171 14:03:14 -14.644223 0.199667 BFGS: 172 14:03:14 -14.650020 0.192574 BFGS: 173 14:03:14 -14.654913 0.182452 BFGS: 174 14:03:15 -14.659998 0.169698 BFGS: 175 14:03:15 -14.671524 0.143584 BFGS: 176 14:03:15 -14.683239 0.124803 BFGS: 177 14:03:16 -14.688748 0.115428 BFGS: 178 14:03:16 -14.692400 0.120780 BFGS: 179 14:03:16 -14.694145 0.131382 BFGS: 180 14:03:16 -14.694913 0.134270 BFGS: 181 14:03:17 -14.698556 0.142994 BFGS: 182 14:03:17 -14.703305 0.143876 BFGS: 183 14:03:18 -14.709957 0.151276 BFGS: 184 14:03:18 -14.714182 0.173816 BFGS: 185 14:03:18 -14.717615 0.183654 BFGS: 186 14:03:18 -14.720954 0.187071 BFGS: 187 14:03:19 -14.725920 0.187972 BFGS: 188 14:03:19 -14.732210 0.186640 BFGS: 189 14:03:19 -14.739650 0.183178 BFGS: 190 14:03:19 -14.748050 0.177597 BFGS: 191 14:03:20 -14.757251 0.169851 BFGS: 192 14:03:20 -14.767117 0.159868 BFGS: 193 14:03:20 -14.777510 0.147557 BFGS: 194 14:03:21 -14.788278 0.140861 BFGS: 195 14:03:21 -14.799243 0.132541 BFGS: 196 14:03:22 -14.810190 0.121831 BFGS: 197 14:03:22 -14.821259 0.108537 BFGS: 198 14:03:22 -14.832006 0.098599 BFGS: 199 14:03:23 -14.841184 0.084027 BFGS: 200 14:03:23 -14.848366 0.067787 BFGS: 201 14:03:23 -14.853729 0.052842 BFGS: 202 14:03:24 -14.857468 0.042997 BFGS: 203 14:03:24 -14.859799 0.051171 BFGS: 204 14:03:24 -14.861317 0.066053 BFGS: 205 14:03:25 -14.862043 0.072091 BFGS: 206 14:03:25 -14.862888 0.071407 BFGS: 207 14:03:25 -14.865073 0.066029 BFGS: 208 14:03:26 -14.866786 0.067708 BFGS: 209 14:03:26 -14.869503 0.063982 BFGS: 210 14:03:26 -14.871695 0.055287 BFGS: 211 14:03:27 -14.872961 0.052375 BFGS: 212 14:03:27 -14.873686 0.054714 BFGS: 213 14:03:28 -14.874106 0.053747 BFGS: 214 14:03:28 -14.875410 0.049242 BFGS: 215 14:03:29 -14.877306 0.042611 BFGS: 216 14:03:29 -14.879759 0.034425 BFGS: 217 14:03:30 -14.882628 0.036872 BFGS: 218 14:03:30 -14.885549 0.036713 BFGS: 219 14:03:30 -14.887360 0.026115 BFGS: 220 14:03:31 -14.887522 0.019636 BFGS: 221 14:03:31 -14.887584 0.013637 BFGS: 222 14:03:32 -14.887591 0.013119 BFGS: 223 14:03:32 -14.887672 0.010119 BFGS: 224 14:03:32 -14.887791 0.009279 BFGS: 225 14:03:32 -14.888042 0.007763 BFGS: 226 14:03:32 -14.888293 0.007542 BFGS: 227 14:03:33 -14.888420 0.004108 BFGS: 228 14:03:33 -14.888442 0.002607 BFGS: 229 14:03:33 -14.888443 0.002723 BFGS: 230 14:03:34 -14.888443 0.002743 BFGS: 231 14:03:34 -14.888444 0.002773 BFGS: 232 14:03:35 -14.888446 0.002763 BFGS: 233 14:03:35 -14.888451 0.002619 BFGS: 234 14:03:35 -14.888461 0.002157 BFGS: 235 14:03:36 -14.888476 0.001838 BFGS: 236 14:03:36 -14.888486 0.001046 BFGS: 237 14:03:36 -14.888490 0.000268 BFGS: 238 14:03:37 -14.888490 0.000036 BFGS: 239 14:03:37 -14.888490 0.000003 BFGS: 240 14:03:38 -14.888490 0.000000 BFGS: 241 14:03:38 -14.888490 0.000000 BFGS: 242 14:03:38 -14.888490 0.000000 BFGS: 243 14:03:39 -14.888490 0.000000 Minimization converged after 243 steps. Maximum force component: 9.703358511988055e-10 eV/Angstrom Maximum stress component: 2.0909837922420842e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[3.75000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 7.50000000e-01 2.50000000e-01] [8.75000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 2.50000000e-01 2.50000000e-01] [3.75000000e-01 7.50000000e-01 7.50000000e-01] [8.75000000e-01 7.50000000e-01 7.50000000e-01] [6.25000000e-01 2.50000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 2.50000000e-01] [6.25000000e-01 5.00000000e-01 7.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [3.75000000e-01 6.84474245e-11 2.50000000e-01] [1.25000000e-01 5.00000000e-01 7.50000000e-01] [3.75000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 6.84474245e-11 2.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01]] cellpar = Cell([[12.952069271299662, -1.3365008230325369e-35, 0.0], [-2.1329476712215887e-36, 9.158496009340189, 0.0], [0.0, 0.0, 6.4760346364039005]]) forces = [[-7.20841047e-10 7.43822962e-46 8.63695214e-10] [ 7.20841047e-10 -2.25774358e-31 8.63695214e-10] [ 7.20841047e-10 3.38661537e-31 -8.63695214e-10] [-7.20841047e-10 2.25774358e-31 -8.63695214e-10] [ 9.70335851e-10 2.25774358e-31 2.57091691e-10] [-9.70335851e-10 1.37581249e-31 2.57091691e-10] [-9.70335851e-10 -8.29015220e-32 -2.57091691e-10] [ 9.70335851e-10 2.25774358e-31 -2.57091691e-10] [-3.88193323e-10 9.15404751e-10 7.26941458e-11] [ 3.88193323e-10 -9.15404751e-10 7.26941458e-11] [ 3.88193323e-10 9.15404751e-10 -7.26941458e-11] [-3.88193323e-10 -9.15404751e-10 -7.26941458e-11] [ 3.88193323e-10 -9.15404751e-10 -7.26941458e-11] [-3.88193323e-10 9.15404751e-10 -7.26941458e-11] [-3.88193323e-10 -9.15404751e-10 7.26941458e-11] [ 3.88193323e-10 9.15404751e-10 7.26941458e-11]] stress = [ 2.09098379e-11 -3.12266259e-12 1.80432731e-11 0.00000000e+00 0.00000000e+00 5.23337325e-48] energy per atom = -0.9305306204965701 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_oP16_62_c_cd, while relaxed is AB3_cF16_225_a_bc. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.