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 12:31:27 -48.905988 0.676400 BFGS: 1 12:31:28 -49.042266 0.676700 BFGS: 2 12:31:28 -49.736127 0.651851 BFGS: 3 12:31:28 -50.381906 0.594979 BFGS: 4 12:31:29 -50.958945 0.550334 BFGS: 5 12:31:29 -51.465368 0.492399 BFGS: 6 12:31:29 -51.909570 0.439190 BFGS: 7 12:31:30 -52.306479 0.394208 BFGS: 8 12:31:30 -52.658811 0.346142 BFGS: 9 12:31:31 -52.960756 0.295317 BFGS: 10 12:31:31 -53.205961 0.243510 BFGS: 11 12:31:31 -53.388757 0.192720 BFGS: 12 12:31:32 -53.504457 0.145254 BFGS: 13 12:31:32 -53.549628 0.103630 BFGS: 14 12:31:32 -53.550712 0.097935 BFGS: 15 12:31:33 -53.551259 0.096420 BFGS: 16 12:31:33 -53.556736 0.100217 BFGS: 17 12:31:34 -53.564124 0.109253 BFGS: 18 12:31:34 -53.572550 0.115938 BFGS: 19 12:31:34 -53.581828 0.121319 BFGS: 20 12:31:35 -53.591683 0.125866 BFGS: 21 12:31:35 -53.601885 0.129827 BFGS: 22 12:31:36 -53.612250 0.133352 BFGS: 23 12:31:36 -53.622623 0.136539 BFGS: 24 12:31:36 -53.632875 0.139462 BFGS: 25 12:31:37 -53.642906 0.142174 BFGS: 26 12:31:37 -53.652635 0.144713 BFGS: 27 12:31:37 -53.662002 0.147105 BFGS: 28 12:31:38 -53.670962 0.149371 BFGS: 29 12:31:38 -53.679483 0.151527 BFGS: 30 12:31:39 -53.687546 0.153581 BFGS: 31 12:31:39 -53.695138 0.155538 BFGS: 32 12:31:39 -53.702252 0.157404 BFGS: 33 12:31:39 -53.708888 0.159178 BFGS: 34 12:31:40 -53.715049 0.160860 BFGS: 35 12:31:40 -53.720741 0.162448 BFGS: 36 12:31:41 -53.725940 0.163927 BFGS: 37 12:31:41 -53.730652 0.165291 BFGS: 38 12:31:42 -53.734902 0.166538 BFGS: 39 12:31:42 -53.738717 0.167663 BFGS: 40 12:31:43 -53.742126 0.168667 BFGS: 41 12:31:43 -53.745159 0.169546 BFGS: 42 12:31:43 -53.747848 0.170300 BFGS: 43 12:31:44 -53.750228 0.170927 BFGS: 44 12:31:44 -53.752336 0.171425 BFGS: 45 12:31:45 -53.754213 0.171794 BFGS: 46 12:31:45 -53.755901 0.172033 BFGS: 47 12:31:45 -53.757448 0.172144 BFGS: 48 12:31:45 -53.758902 0.172125 BFGS: 49 12:31:46 -53.760313 0.171980 BFGS: 50 12:31:46 -53.761728 0.171712 BFGS: 51 12:31:46 -53.763191 0.171324 BFGS: 52 12:31:47 -53.764737 0.170823 BFGS: 53 12:31:47 -53.766393 0.170213 BFGS: 54 12:31:47 -53.768180 0.169504 BFGS: 55 12:31:48 -53.770111 0.168729 BFGS: 56 12:31:48 -53.772195 0.167979 BFGS: 57 12:31:48 -53.774431 0.167424 BFGS: 58 12:31:49 -53.776812 0.167275 BFGS: 59 12:31:49 -53.779312 0.167732 BFGS: 60 12:31:50 -53.781897 0.168936 BFGS: 61 12:31:50 -53.784601 0.170901 BFGS: 62 12:31:50 -53.787570 0.173474 BFGS: 63 12:31:51 -53.790904 0.176521 BFGS: 64 12:31:51 -53.794660 0.179933 BFGS: 65 12:31:51 -53.798860 0.183613 BFGS: 66 12:31:52 -53.803511 0.187476 BFGS: 67 12:31:52 -53.808606 0.191442 BFGS: 68 12:31:53 -53.814135 0.195440 BFGS: 69 12:31:53 -53.820082 0.199409 BFGS: 70 12:31:53 -53.826428 0.203299 BFGS: 71 12:31:54 -53.833155 0.207067 BFGS: 72 12:31:54 -53.840239 0.210682 BFGS: 73 12:31:54 -53.847659 0.214120 BFGS: 74 12:31:55 -53.855392 0.217363 BFGS: 75 12:31:55 -53.863416 0.220401 BFGS: 76 12:31:55 -53.871708 0.223226 BFGS: 77 12:31:56 -53.880248 0.225838 BFGS: 78 12:31:56 -53.889015 0.228235 BFGS: 79 12:31:56 -53.897988 0.230422 BFGS: 80 12:31:57 -53.907149 0.232404 BFGS: 81 12:31:58 -53.916479 0.234187 BFGS: 82 12:31:58 -53.925962 0.235777 BFGS: 83 12:31:58 -53.935582 0.237183 BFGS: 84 12:31:59 -53.945323 0.238413 BFGS: 85 12:31:59 -53.955171 0.239475 BFGS: 86 12:32:00 -53.965112 0.240377 BFGS: 87 12:32:00 -53.975135 0.241128 BFGS: 88 12:32:00 -53.985227 0.241735 BFGS: 89 12:32:01 -53.995377 0.242206 BFGS: 90 12:32:01 -54.005575 0.242547 BFGS: 91 12:32:01 -54.015811 0.242767 BFGS: 92 12:32:02 -54.026076 0.242871 BFGS: 93 12:32:02 -54.036361 0.242866 BFGS: 94 12:32:03 -54.046659 0.242758 BFGS: 95 12:32:03 -54.056963 0.242551 BFGS: 96 12:32:03 -54.067264 0.242252 BFGS: 97 12:32:04 -54.077556 0.241865 BFGS: 98 12:32:04 -54.087839 0.241391 BFGS: 99 12:32:05 -54.098108 0.240835 BFGS: 100 12:32:05 -54.108359 0.240200 BFGS: 101 12:32:06 -54.118589 0.239487 BFGS: 102 12:32:06 -54.128795 0.238701 BFGS: 103 12:32:07 -54.138972 0.237844 BFGS: 104 12:32:07 -54.149119 0.236917 BFGS: 105 12:32:08 -54.159231 0.235924 BFGS: 106 12:32:08 -54.169306 0.234870 BFGS: 107 12:32:09 -54.179342 0.233769 BFGS: 108 12:32:09 -54.189337 0.232649 BFGS: 109 12:32:09 -54.199292 0.231563 BFGS: 110 12:32:10 -54.209211 0.230590 BFGS: 111 12:32:10 -54.219103 0.229839 BFGS: 112 12:32:11 -54.228984 0.229443 BFGS: 113 12:32:11 -54.238876 0.229548 BFGS: 114 12:32:11 -54.248813 0.230303 BFGS: 115 12:32:12 -54.258841 0.231850 BFGS: 116 12:32:12 -54.269010 0.234317 BFGS: 117 12:32:12 -54.279382 0.237811 BFGS: 118 12:32:13 -54.290022 0.242419 BFGS: 119 12:32:13 -54.300999 0.248197 BFGS: 120 12:32:13 -54.312388 0.255176 BFGS: 121 12:32:14 -54.324264 0.263357 BFGS: 122 12:32:14 -54.336703 0.272716 BFGS: 123 12:32:14 -54.349777 0.283201 BFGS: 124 12:32:15 -54.363558 0.294734 BFGS: 125 12:32:15 -54.378110 0.307215 BFGS: 126 12:32:15 -54.393491 0.320523 BFGS: 127 12:32:16 -54.409751 0.334516 BFGS: 128 12:32:16 -54.426930 0.349040 BFGS: 129 12:32:16 -54.445056 0.363931 BFGS: 130 12:32:17 -54.464144 0.379014 BFGS: 131 12:32:17 -54.484199 0.394117 BFGS: 132 12:32:17 -54.505210 0.409063 BFGS: 133 12:32:18 -54.527156 0.423684 BFGS: 134 12:32:18 -54.550001 0.437821 BFGS: 135 12:32:19 -54.573700 0.451324 BFGS: 136 12:32:19 -54.598196 0.464060 BFGS: 137 12:32:19 -54.623423 0.475912 BFGS: 138 12:32:20 -54.649311 0.486777 BFGS: 139 12:32:20 -54.675780 0.496571 BFGS: 140 12:32:21 -54.702748 0.505227 BFGS: 141 12:32:21 -54.730131 0.512695 BFGS: 142 12:32:22 -54.757843 0.518941 BFGS: 143 12:32:22 -54.785800 0.523947 BFGS: 144 12:32:23 -54.813916 0.527704 BFGS: 145 12:32:23 -54.842111 0.530219 BFGS: 146 12:32:23 -54.870306 0.531508 BFGS: 147 12:32:24 -54.898426 0.531592 BFGS: 148 12:32:24 -54.926421 0.530526 BFGS: 149 12:32:24 -54.954238 0.528341 BFGS: 150 12:32:25 -54.981824 0.525065 BFGS: 151 12:32:25 -55.009128 0.520722 BFGS: 152 12:32:26 -55.036099 0.515341 BFGS: 153 12:32:26 -55.062690 0.508955 BFGS: 154 12:32:26 -55.088856 0.501599 BFGS: 155 12:32:27 -55.114551 0.493308 BFGS: 156 12:32:27 -55.139736 0.484123 BFGS: 157 12:32:27 -55.164369 0.474085 BFGS: 158 12:32:28 -55.188414 0.463233 BFGS: 159 12:32:28 -55.211835 0.451608 BFGS: 160 12:32:29 -55.234600 0.439248 BFGS: 161 12:32:29 -55.256677 0.426192 BFGS: 162 12:32:29 -55.278036 0.412473 BFGS: 163 12:32:30 -55.298652 0.398126 BFGS: 164 12:32:30 -55.318498 0.383186 BFGS: 165 12:32:30 -55.337552 0.367682 BFGS: 166 12:32:31 -55.355792 0.351645 BFGS: 167 12:32:31 -55.373198 0.335103 BFGS: 168 12:32:32 -55.389752 0.318084 BFGS: 169 12:32:32 -55.405438 0.300614 BFGS: 170 12:32:32 -55.420241 0.282722 BFGS: 171 12:32:33 -55.434147 0.264432 BFGS: 172 12:32:33 -55.447146 0.245769 BFGS: 173 12:32:34 -55.459228 0.226760 BFGS: 174 12:32:34 -55.470385 0.207428 BFGS: 175 12:32:34 -55.480611 0.187800 BFGS: 176 12:32:35 -55.489904 0.167901 BFGS: 177 12:32:35 -55.498263 0.147758 BFGS: 178 12:32:36 -55.505689 0.127401 BFGS: 179 12:32:36 -55.512190 0.106863 BFGS: 180 12:32:37 -55.517776 0.086180 BFGS: 181 12:32:37 -55.522464 0.065396 BFGS: 182 12:32:37 -55.526282 0.054323 BFGS: 183 12:32:38 -55.529272 0.059193 BFGS: 184 12:32:38 -55.531502 0.064049 BFGS: 185 12:32:38 -55.533093 0.068852 BFGS: 186 12:32:39 -55.534288 0.073518 BFGS: 187 12:32:39 -55.535576 0.077864 BFGS: 188 12:32:40 -55.537516 0.081687 BFGS: 189 12:32:40 -55.540349 0.084943 BFGS: 190 12:32:40 -55.544075 0.096086 BFGS: 191 12:32:41 -55.548603 0.105794 BFGS: 192 12:32:41 -55.553815 0.114000 BFGS: 193 12:32:42 -55.559403 0.120751 BFGS: 194 12:32:42 -55.565164 0.126297 BFGS: 195 12:32:42 -55.571065 0.131001 BFGS: 196 12:32:43 -55.577073 0.135174 BFGS: 197 12:32:43 -55.583248 0.138733 BFGS: 198 12:32:43 -55.589651 0.141596 BFGS: 199 12:32:44 -55.596332 0.143724 BFGS: 200 12:32:44 -55.603325 0.145119 BFGS: 201 12:32:44 -55.610653 0.145831 BFGS: 202 12:32:45 -55.618329 0.145953 BFGS: 203 12:32:45 -55.626354 0.145607 BFGS: 204 12:32:45 -55.634718 0.144927 BFGS: 205 12:32:46 -55.643408 0.144039 BFGS: 206 12:32:46 -55.652406 0.143044 BFGS: 207 12:32:46 -55.661695 0.142016 BFGS: 208 12:32:47 -55.671256 0.140999 BFGS: 209 12:32:47 -55.681073 0.140015 BFGS: 210 12:32:47 -55.691129 0.139066 BFGS: 211 12:32:48 -55.701410 0.138143 BFGS: 212 12:32:48 -55.711900 0.137234 BFGS: 213 12:32:49 -55.722583 0.136325 BFGS: 214 12:32:49 -55.733440 0.135408 BFGS: 215 12:32:49 -55.744448 0.134478 BFGS: 216 12:32:50 -55.755583 0.133541 BFGS: 217 12:32:50 -55.766814 0.133895 BFGS: 218 12:32:51 -55.778104 0.134250 BFGS: 219 12:32:51 -55.789413 0.134275 BFGS: 220 12:32:52 -55.800692 0.133930 BFGS: 221 12:32:52 -55.811907 0.133173 BFGS: 222 12:32:52 -55.823025 0.131957 BFGS: 223 12:32:53 -55.834009 0.130250 BFGS: 224 12:32:53 -55.844822 0.128036 BFGS: 225 12:32:53 -55.855423 0.125695 BFGS: 226 12:32:54 -55.865773 0.124280 BFGS: 227 12:32:54 -55.875837 0.122567 BFGS: 228 12:32:55 -55.885584 0.120525 BFGS: 229 12:32:55 -55.894989 0.118137 BFGS: 230 12:32:55 -55.904031 0.115395 BFGS: 231 12:32:56 -55.912696 0.112303 BFGS: 232 12:32:56 -55.920970 0.108873 BFGS: 233 12:32:57 -55.928841 0.105120 BFGS: 234 12:32:57 -55.936300 0.101058 BFGS: 235 12:32:57 -55.943334 0.096697 BFGS: 236 12:32:58 -55.949934 0.092048 BFGS: 237 12:32:58 -55.956089 0.087121 BFGS: 238 12:32:59 -55.961789 0.081922 BFGS: 239 12:32:59 -55.967025 0.076454 BFGS: 240 12:32:59 -55.971785 0.070720 BFGS: 241 12:33:00 -55.976061 0.064719 BFGS: 242 12:33:00 -55.979843 0.058444 BFGS: 243 12:33:00 -55.983121 0.051885 BFGS: 244 12:33:01 -55.985884 0.045026 BFGS: 245 12:33:01 -55.988124 0.037836 BFGS: 246 12:33:01 -55.989828 0.030261 BFGS: 247 12:33:02 -55.990984 0.022196 BFGS: 248 12:33:02 -55.991577 0.013383 BFGS: 249 12:33:02 -55.991663 0.008400 BFGS: 250 12:33:03 -55.991679 0.007137 BFGS: 251 12:33:03 -55.991733 0.001314 BFGS: 252 12:33:03 -55.991743 0.000717 BFGS: 253 12:33:04 -55.991745 0.000206 BFGS: 254 12:33:04 -55.991745 0.000044 BFGS: 255 12:33:05 -55.991745 0.000007 BFGS: 256 12:33:05 -55.991745 0.000002 BFGS: 257 12:33:05 -55.991745 0.000000 BFGS: 258 12:33:06 -55.991745 0.000000 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.