element(s): ['Al', 'H'] AFLOW prototype label: AB3_hR8_167_b_e Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3860903', '2.6843808', '0.89089607'] model name: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.64089607 0. 0.25 ]] spacegroup = 167 cell = [[4.3861, 0, 0], [-2.19305, 3.7984740235389, 0], [0, 0, 11.7739]] ========================================= Step Time Energy fmax BFGS: 0 09:09:36 -48.905988 0.6764 BFGS: 1 09:09:36 -49.042266 0.6767 BFGS: 2 09:09:36 -49.736127 0.6519 BFGS: 3 09:09:36 -50.381906 0.5950 BFGS: 4 09:09:36 -50.958945 0.5503 BFGS: 5 09:09:36 -51.465368 0.4924 BFGS: 6 09:09:36 -51.909570 0.4392 BFGS: 7 09:09:36 -52.306479 0.3942 BFGS: 8 09:09:36 -52.658811 0.3461 BFGS: 9 09:09:36 -52.960756 0.2953 BFGS: 10 09:09:36 -53.205961 0.2435 BFGS: 11 09:09:37 -53.388757 0.1927 BFGS: 12 09:09:37 -53.504457 0.1453 BFGS: 13 09:09:37 -53.549628 0.1036 BFGS: 14 09:09:37 -53.550712 0.0979 BFGS: 15 09:09:37 -53.551259 0.0964 BFGS: 16 09:09:37 -53.556736 0.1002 BFGS: 17 09:09:37 -53.564124 0.1093 BFGS: 18 09:09:37 -53.572550 0.1159 BFGS: 19 09:09:37 -53.581828 0.1213 BFGS: 20 09:09:37 -53.591683 0.1259 BFGS: 21 09:09:37 -53.601885 0.1298 BFGS: 22 09:09:37 -53.612250 0.1334 BFGS: 23 09:09:37 -53.622623 0.1365 BFGS: 24 09:09:37 -53.632875 0.1395 BFGS: 25 09:09:37 -53.642906 0.1422 BFGS: 26 09:09:37 -53.652635 0.1447 BFGS: 27 09:09:38 -53.662002 0.1471 BFGS: 28 09:09:38 -53.670962 0.1494 BFGS: 29 09:09:38 -53.679483 0.1515 BFGS: 30 09:09:38 -53.687546 0.1536 BFGS: 31 09:09:38 -53.695138 0.1555 BFGS: 32 09:09:38 -53.702252 0.1574 BFGS: 33 09:09:38 -53.708888 0.1592 BFGS: 34 09:09:38 -53.715049 0.1609 BFGS: 35 09:09:38 -53.720741 0.1624 BFGS: 36 09:09:38 -53.725940 0.1639 BFGS: 37 09:09:38 -53.730652 0.1653 BFGS: 38 09:09:38 -53.734902 0.1665 BFGS: 39 09:09:38 -53.738717 0.1677 BFGS: 40 09:09:38 -53.742126 0.1687 BFGS: 41 09:09:38 -53.745159 0.1695 BFGS: 42 09:09:39 -53.747848 0.1703 BFGS: 43 09:09:39 -53.750228 0.1709 BFGS: 44 09:09:39 -53.752336 0.1714 BFGS: 45 09:09:39 -53.754213 0.1718 BFGS: 46 09:09:39 -53.755901 0.1720 BFGS: 47 09:09:39 -53.757448 0.1721 BFGS: 48 09:09:39 -53.758902 0.1721 BFGS: 49 09:09:39 -53.760313 0.1720 BFGS: 50 09:09:39 -53.761728 0.1717 BFGS: 51 09:09:39 -53.763191 0.1713 BFGS: 52 09:09:39 -53.764737 0.1708 BFGS: 53 09:09:40 -53.766393 0.1702 BFGS: 54 09:09:40 -53.768180 0.1695 BFGS: 55 09:09:40 -53.770111 0.1687 BFGS: 56 09:09:40 -53.772195 0.1680 BFGS: 57 09:09:40 -53.774431 0.1674 BFGS: 58 09:09:40 -53.776812 0.1673 BFGS: 59 09:09:40 -53.779312 0.1677 BFGS: 60 09:09:40 -53.781897 0.1689 BFGS: 61 09:09:41 -53.784601 0.1709 BFGS: 62 09:09:41 -53.787570 0.1735 BFGS: 63 09:09:41 -53.790904 0.1765 BFGS: 64 09:09:41 -53.794660 0.1799 BFGS: 65 09:09:41 -53.798860 0.1836 BFGS: 66 09:09:41 -53.803511 0.1875 BFGS: 67 09:09:41 -53.808606 0.1914 BFGS: 68 09:09:41 -53.814135 0.1954 BFGS: 69 09:09:41 -53.820082 0.1994 BFGS: 70 09:09:41 -53.826428 0.2033 BFGS: 71 09:09:42 -53.833155 0.2071 BFGS: 72 09:09:42 -53.840239 0.2107 BFGS: 73 09:09:42 -53.847659 0.2141 BFGS: 74 09:09:42 -53.855392 0.2174 BFGS: 75 09:09:42 -53.863416 0.2204 BFGS: 76 09:09:42 -53.871708 0.2232 BFGS: 77 09:09:42 -53.880248 0.2258 BFGS: 78 09:09:42 -53.889015 0.2282 BFGS: 79 09:09:42 -53.897988 0.2304 BFGS: 80 09:09:42 -53.907149 0.2324 BFGS: 81 09:09:42 -53.916479 0.2342 BFGS: 82 09:09:42 -53.925962 0.2358 BFGS: 83 09:09:42 -53.935582 0.2372 BFGS: 84 09:09:42 -53.945323 0.2384 BFGS: 85 09:09:42 -53.955171 0.2395 BFGS: 86 09:09:43 -53.965112 0.2404 BFGS: 87 09:09:43 -53.975135 0.2411 BFGS: 88 09:09:43 -53.985227 0.2417 BFGS: 89 09:09:43 -53.995377 0.2422 BFGS: 90 09:09:43 -54.005575 0.2425 BFGS: 91 09:09:43 -54.015811 0.2428 BFGS: 92 09:09:43 -54.026076 0.2429 BFGS: 93 09:09:43 -54.036361 0.2429 BFGS: 94 09:09:44 -54.046659 0.2428 BFGS: 95 09:09:44 -54.056963 0.2426 BFGS: 96 09:09:44 -54.067264 0.2423 BFGS: 97 09:09:44 -54.077556 0.2419 BFGS: 98 09:09:44 -54.087839 0.2414 BFGS: 99 09:09:45 -54.098108 0.2408 BFGS: 100 09:09:45 -54.108359 0.2402 BFGS: 101 09:09:45 -54.118589 0.2395 BFGS: 102 09:09:45 -54.128795 0.2387 BFGS: 103 09:09:45 -54.138972 0.2378 BFGS: 104 09:09:45 -54.149119 0.2369 BFGS: 105 09:09:45 -54.159231 0.2359 BFGS: 106 09:09:45 -54.169306 0.2349 BFGS: 107 09:09:46 -54.179342 0.2338 BFGS: 108 09:09:46 -54.189337 0.2326 BFGS: 109 09:09:46 -54.199292 0.2316 BFGS: 110 09:09:46 -54.209211 0.2306 BFGS: 111 09:09:46 -54.219103 0.2298 BFGS: 112 09:09:46 -54.228984 0.2294 BFGS: 113 09:09:46 -54.238876 0.2295 BFGS: 114 09:09:46 -54.248813 0.2303 BFGS: 115 09:09:47 -54.258841 0.2318 BFGS: 116 09:09:47 -54.269010 0.2343 BFGS: 117 09:09:47 -54.279382 0.2378 BFGS: 118 09:09:47 -54.290022 0.2424 BFGS: 119 09:09:47 -54.300999 0.2482 BFGS: 120 09:09:47 -54.312388 0.2552 BFGS: 121 09:09:47 -54.324264 0.2634 BFGS: 122 09:09:47 -54.336703 0.2727 BFGS: 123 09:09:48 -54.349777 0.2832 BFGS: 124 09:09:48 -54.363558 0.2947 BFGS: 125 09:09:48 -54.378110 0.3072 BFGS: 126 09:09:48 -54.393491 0.3205 BFGS: 127 09:09:48 -54.409751 0.3345 BFGS: 128 09:09:48 -54.426930 0.3490 BFGS: 129 09:09:48 -54.445056 0.3639 BFGS: 130 09:09:48 -54.464144 0.3790 BFGS: 131 09:09:48 -54.484199 0.3941 BFGS: 132 09:09:48 -54.505210 0.4091 BFGS: 133 09:09:49 -54.527156 0.4237 BFGS: 134 09:09:49 -54.550001 0.4378 BFGS: 135 09:09:49 -54.573700 0.4513 BFGS: 136 09:09:49 -54.598196 0.4641 BFGS: 137 09:09:49 -54.623423 0.4759 BFGS: 138 09:09:49 -54.649311 0.4868 BFGS: 139 09:09:49 -54.675780 0.4966 BFGS: 140 09:09:49 -54.702748 0.5052 BFGS: 141 09:09:49 -54.730131 0.5127 BFGS: 142 09:09:49 -54.757843 0.5189 BFGS: 143 09:09:49 -54.785800 0.5239 BFGS: 144 09:09:50 -54.813916 0.5277 BFGS: 145 09:09:50 -54.842111 0.5302 BFGS: 146 09:09:50 -54.870306 0.5315 BFGS: 147 09:09:50 -54.898426 0.5316 BFGS: 148 09:09:50 -54.926421 0.5305 BFGS: 149 09:09:50 -54.954238 0.5283 BFGS: 150 09:09:50 -54.981824 0.5251 BFGS: 151 09:09:50 -55.009128 0.5207 BFGS: 152 09:09:50 -55.036099 0.5153 BFGS: 153 09:09:50 -55.062690 0.5090 BFGS: 154 09:09:50 -55.088856 0.5016 BFGS: 155 09:09:51 -55.114551 0.4933 BFGS: 156 09:09:51 -55.139736 0.4841 BFGS: 157 09:09:51 -55.164369 0.4741 BFGS: 158 09:09:51 -55.188414 0.4632 BFGS: 159 09:09:51 -55.211835 0.4516 BFGS: 160 09:09:51 -55.234600 0.4392 BFGS: 161 09:09:51 -55.256677 0.4262 BFGS: 162 09:09:51 -55.278036 0.4125 BFGS: 163 09:09:52 -55.298652 0.3981 BFGS: 164 09:09:52 -55.318498 0.3832 BFGS: 165 09:09:52 -55.337552 0.3677 BFGS: 166 09:09:52 -55.355792 0.3516 BFGS: 167 09:09:52 -55.373198 0.3351 BFGS: 168 09:09:52 -55.389752 0.3181 BFGS: 169 09:09:52 -55.405438 0.3006 BFGS: 170 09:09:52 -55.420241 0.2827 BFGS: 171 09:09:52 -55.434147 0.2644 BFGS: 172 09:09:52 -55.447146 0.2458 BFGS: 173 09:09:53 -55.459228 0.2268 BFGS: 174 09:09:53 -55.470385 0.2074 BFGS: 175 09:09:53 -55.480611 0.1878 BFGS: 176 09:09:53 -55.489904 0.1679 BFGS: 177 09:09:53 -55.498263 0.1478 BFGS: 178 09:09:53 -55.505689 0.1274 BFGS: 179 09:09:53 -55.512190 0.1069 BFGS: 180 09:09:53 -55.517776 0.0862 BFGS: 181 09:09:53 -55.522464 0.0654 BFGS: 182 09:09:54 -55.526282 0.0543 BFGS: 183 09:09:54 -55.529272 0.0592 BFGS: 184 09:09:54 -55.531502 0.0640 BFGS: 185 09:09:54 -55.533093 0.0689 BFGS: 186 09:09:54 -55.534288 0.0735 BFGS: 187 09:09:54 -55.535576 0.0779 BFGS: 188 09:09:54 -55.537516 0.0817 BFGS: 189 09:09:54 -55.540349 0.0849 BFGS: 190 09:09:54 -55.544075 0.0961 BFGS: 191 09:09:54 -55.548603 0.1058 BFGS: 192 09:09:55 -55.553815 0.1140 BFGS: 193 09:09:55 -55.559403 0.1208 BFGS: 194 09:09:55 -55.565164 0.1263 BFGS: 195 09:09:55 -55.571065 0.1310 BFGS: 196 09:09:55 -55.577073 0.1352 BFGS: 197 09:09:55 -55.583248 0.1387 BFGS: 198 09:09:55 -55.589651 0.1416 BFGS: 199 09:09:55 -55.596332 0.1437 BFGS: 200 09:09:55 -55.603325 0.1451 BFGS: 201 09:09:55 -55.610653 0.1458 BFGS: 202 09:09:55 -55.618329 0.1460 BFGS: 203 09:09:56 -55.626354 0.1456 BFGS: 204 09:09:56 -55.634718 0.1449 BFGS: 205 09:09:56 -55.643408 0.1440 BFGS: 206 09:09:56 -55.652406 0.1430 BFGS: 207 09:09:56 -55.661695 0.1420 BFGS: 208 09:09:56 -55.671256 0.1410 BFGS: 209 09:09:56 -55.681073 0.1400 BFGS: 210 09:09:56 -55.691129 0.1391 BFGS: 211 09:09:57 -55.701410 0.1381 BFGS: 212 09:09:57 -55.711900 0.1372 BFGS: 213 09:09:57 -55.722583 0.1363 BFGS: 214 09:09:57 -55.733440 0.1354 BFGS: 215 09:09:57 -55.744448 0.1345 BFGS: 216 09:09:57 -55.755583 0.1335 BFGS: 217 09:09:57 -55.766814 0.1339 BFGS: 218 09:09:57 -55.778104 0.1343 BFGS: 219 09:09:57 -55.789413 0.1343 BFGS: 220 09:09:57 -55.800692 0.1339 BFGS: 221 09:09:57 -55.811907 0.1332 BFGS: 222 09:09:58 -55.823025 0.1320 BFGS: 223 09:09:58 -55.834009 0.1303 BFGS: 224 09:09:58 -55.844822 0.1280 BFGS: 225 09:09:58 -55.855423 0.1257 BFGS: 226 09:09:58 -55.865773 0.1243 BFGS: 227 09:09:58 -55.875837 0.1226 BFGS: 228 09:09:58 -55.885584 0.1205 BFGS: 229 09:09:58 -55.894989 0.1181 BFGS: 230 09:09:58 -55.904031 0.1154 BFGS: 231 09:09:59 -55.912696 0.1123 BFGS: 232 09:09:59 -55.920970 0.1089 BFGS: 233 09:09:59 -55.928841 0.1051 BFGS: 234 09:09:59 -55.936300 0.1011 BFGS: 235 09:09:59 -55.943334 0.0967 BFGS: 236 09:09:59 -55.949934 0.0920 BFGS: 237 09:09:59 -55.956089 0.0871 BFGS: 238 09:09:59 -55.961789 0.0819 BFGS: 239 09:09:59 -55.967025 0.0765 BFGS: 240 09:09:59 -55.971785 0.0707 BFGS: 241 09:09:59 -55.976061 0.0647 BFGS: 242 09:09:59 -55.979843 0.0584 BFGS: 243 09:09:59 -55.983121 0.0519 BFGS: 244 09:10:00 -55.985884 0.0450 BFGS: 245 09:10:00 -55.988124 0.0378 BFGS: 246 09:10:00 -55.989828 0.0303 BFGS: 247 09:10:00 -55.990984 0.0222 BFGS: 248 09:10:00 -55.991577 0.0134 BFGS: 249 09:10:00 -55.991663 0.0084 BFGS: 250 09:10:00 -55.991679 0.0071 BFGS: 251 09:10:00 -55.991733 0.0013 BFGS: 252 09:10:00 -55.991743 0.0007 BFGS: 253 09:10:00 -55.991745 0.0002 BFGS: 254 09:10:00 -55.991745 0.0000 BFGS: 255 09:10:00 -55.991745 0.0000 BFGS: 256 09:10:00 -55.991745 0.0000 BFGS: 257 09:10:01 -55.991745 0.0000 BFGS: 258 09:10:01 -55.991745 0.0000 Minimization converged after 258 steps. Maximum force component: 2.5878340758505018e-11 eV/Angstrom Maximum stress component: 2.5226239441769626e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[1.60847757e-32 1.92755221e-32 3.45535335e-32] [1.39821092e-17 5.84562652e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [7.50000000e-01 2.92281326e-17 2.50000000e-01] [1.00000000e+00 7.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [4.16666667e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 8.33333332e-02 5.83333333e-01] [9.16666667e-01 5.83333333e-01 5.83333333e-01] [8.33333332e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.16666667e-01 9.16666667e-01] [5.83333333e-01 9.16666667e-01 9.16666667e-01] [2.50000000e-01 8.76843978e-17 7.50000000e-01] [1.00000000e+00 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [9.16666667e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.83333333e-01 8.33333333e-02] [4.16666667e-01 8.33333332e-02 8.33333333e-02] [5.83333333e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.16666667e-01 4.16666667e-01] [8.33333332e-02 4.16666667e-01 4.16666667e-01]] cellpar = Cell([[5.747416007342198, -2.191318343453856e-17, 1.093007693711943e-15], [-2.873708003671099, 4.977408268475672, 2.2418707699441338e-15], [3.5226907936983782e-15, 9.751078688363504e-15, 7.039118267007999]]) forces = [[ 6.29709971e-32 -1.09068966e-31 3.85617028e-31] [-1.25941994e-31 5.38985457e-47 3.85617028e-32] [ 6.29709971e-32 -1.09068966e-31 -3.47055326e-31] [-1.25941994e-31 1.28252097e-45 9.25480868e-31] [ 6.29709971e-32 -1.09068966e-31 3.85617028e-31] [-1.25941994e-31 1.07316912e-46 7.71234057e-32] [ 2.58783408e-11 -9.85573278e-29 4.92176690e-27] [-1.29391704e-11 2.24113005e-11 1.00943151e-26] [-1.29391704e-11 -2.24113005e-11 -1.50159470e-26] [ 2.58783408e-11 -9.88845347e-29 4.92153553e-27] [-1.29391704e-11 2.24113005e-11 1.00949514e-26] [-1.29391704e-11 -2.24113005e-11 -1.50155228e-26] [ 2.58783408e-11 -9.85300605e-29 4.92176690e-27] [-1.29391704e-11 2.24113005e-11 1.00943344e-26] [-1.29391704e-11 -2.24113005e-11 -1.50159374e-26] [-2.58783408e-11 9.86663967e-29 -4.92122703e-27] [ 1.29391704e-11 -2.24113005e-11 -1.00938620e-26] [ 1.29391704e-11 2.24113005e-11 1.50160627e-26] [-2.58783408e-11 9.89936036e-29 -4.92203683e-27] [ 1.29391704e-11 -2.24113005e-11 -1.00939488e-26] [ 1.29391704e-11 2.24113005e-11 1.50148673e-26] [-2.58783408e-11 9.86527631e-29 -4.92123667e-27] [ 1.29391704e-11 -2.24113005e-11 -1.00941608e-26] [ 1.29391704e-11 2.24113005e-11 1.50160724e-26]] stress = [ 8.88293758e-11 8.88293758e-11 -2.52262394e-10 -4.54277596e-25 -1.60174520e-25 -5.97170768e-26] energy per atom = -2.3329893911960675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_hR8_167_b_e, while relaxed is AB3_cP8_223_a_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.