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 13:40:22 -48.905988 0.676400 BFGS: 1 13:40:22 -49.042266 0.676700 BFGS: 2 13:40:22 -49.736127 0.651851 BFGS: 3 13:40:22 -50.381906 0.594979 BFGS: 4 13:40:22 -50.958945 0.550334 BFGS: 5 13:40:22 -51.465368 0.492399 BFGS: 6 13:40:22 -51.909570 0.439190 BFGS: 7 13:40:22 -52.306479 0.394208 BFGS: 8 13:40:23 -52.658811 0.346142 BFGS: 9 13:40:23 -52.960756 0.295317 BFGS: 10 13:40:23 -53.205961 0.243510 BFGS: 11 13:40:23 -53.388757 0.192720 BFGS: 12 13:40:23 -53.504457 0.145254 BFGS: 13 13:40:23 -53.549628 0.103630 BFGS: 14 13:40:23 -53.550712 0.097935 BFGS: 15 13:40:23 -53.551259 0.096420 BFGS: 16 13:40:23 -53.556736 0.100217 BFGS: 17 13:40:23 -53.564124 0.109253 BFGS: 18 13:40:24 -53.572550 0.115938 BFGS: 19 13:40:24 -53.581828 0.121319 BFGS: 20 13:40:25 -53.591683 0.125866 BFGS: 21 13:40:25 -53.601885 0.129827 BFGS: 22 13:40:26 -53.612250 0.133352 BFGS: 23 13:40:26 -53.622623 0.136539 BFGS: 24 13:40:27 -53.632875 0.139462 BFGS: 25 13:40:27 -53.642906 0.142174 BFGS: 26 13:40:28 -53.652635 0.144713 BFGS: 27 13:40:28 -53.662002 0.147105 BFGS: 28 13:40:29 -53.670962 0.149371 BFGS: 29 13:40:29 -53.679483 0.151527 BFGS: 30 13:40:30 -53.687546 0.153581 BFGS: 31 13:40:30 -53.695138 0.155538 BFGS: 32 13:40:30 -53.702252 0.157404 BFGS: 33 13:40:31 -53.708888 0.159178 BFGS: 34 13:40:32 -53.715049 0.160860 BFGS: 35 13:40:32 -53.720741 0.162448 BFGS: 36 13:40:32 -53.725940 0.163927 BFGS: 37 13:40:33 -53.730652 0.165291 BFGS: 38 13:40:33 -53.734902 0.166538 BFGS: 39 13:40:34 -53.738717 0.167663 BFGS: 40 13:40:34 -53.742126 0.168667 BFGS: 41 13:40:35 -53.745159 0.169546 BFGS: 42 13:40:35 -53.747848 0.170300 BFGS: 43 13:40:36 -53.750228 0.170927 BFGS: 44 13:40:36 -53.752336 0.171425 BFGS: 45 13:40:37 -53.754213 0.171794 BFGS: 46 13:40:37 -53.755901 0.172033 BFGS: 47 13:40:37 -53.757448 0.172144 BFGS: 48 13:40:38 -53.758902 0.172125 BFGS: 49 13:40:38 -53.760313 0.171980 BFGS: 50 13:40:39 -53.761728 0.171712 BFGS: 51 13:40:39 -53.763191 0.171324 BFGS: 52 13:40:40 -53.764737 0.170823 BFGS: 53 13:40:40 -53.766393 0.170213 BFGS: 54 13:40:40 -53.768180 0.169504 BFGS: 55 13:40:40 -53.770111 0.168729 BFGS: 56 13:40:41 -53.772195 0.167979 BFGS: 57 13:40:41 -53.774431 0.167424 BFGS: 58 13:40:41 -53.776812 0.167275 BFGS: 59 13:40:42 -53.779312 0.167732 BFGS: 60 13:40:42 -53.781897 0.168936 BFGS: 61 13:40:43 -53.784601 0.170901 BFGS: 62 13:40:43 -53.787570 0.173474 BFGS: 63 13:40:43 -53.790904 0.176521 BFGS: 64 13:40:44 -53.794660 0.179933 BFGS: 65 13:40:44 -53.798860 0.183613 BFGS: 66 13:40:45 -53.803511 0.187476 BFGS: 67 13:40:45 -53.808606 0.191442 BFGS: 68 13:40:45 -53.814135 0.195440 BFGS: 69 13:40:45 -53.820082 0.199409 BFGS: 70 13:40:46 -53.826428 0.203299 BFGS: 71 13:40:46 -53.833155 0.207067 BFGS: 72 13:40:46 -53.840239 0.210682 BFGS: 73 13:40:47 -53.847659 0.214120 BFGS: 74 13:40:47 -53.855392 0.217363 BFGS: 75 13:40:47 -53.863416 0.220401 BFGS: 76 13:40:47 -53.871708 0.223226 BFGS: 77 13:40:48 -53.880248 0.225838 BFGS: 78 13:40:48 -53.889015 0.228235 BFGS: 79 13:40:48 -53.897988 0.230422 BFGS: 80 13:40:49 -53.907149 0.232404 BFGS: 81 13:40:49 -53.916479 0.234187 BFGS: 82 13:40:49 -53.925962 0.235777 BFGS: 83 13:40:49 -53.935582 0.237183 BFGS: 84 13:40:50 -53.945323 0.238413 BFGS: 85 13:40:50 -53.955171 0.239475 BFGS: 86 13:40:50 -53.965112 0.240377 BFGS: 87 13:40:50 -53.975135 0.241128 BFGS: 88 13:40:51 -53.985227 0.241735 BFGS: 89 13:40:51 -53.995377 0.242206 BFGS: 90 13:40:51 -54.005575 0.242547 BFGS: 91 13:40:51 -54.015811 0.242767 BFGS: 92 13:40:52 -54.026076 0.242871 BFGS: 93 13:40:52 -54.036361 0.242866 BFGS: 94 13:40:52 -54.046659 0.242758 BFGS: 95 13:40:52 -54.056963 0.242551 BFGS: 96 13:40:53 -54.067264 0.242252 BFGS: 97 13:40:53 -54.077556 0.241865 BFGS: 98 13:40:53 -54.087839 0.241391 BFGS: 99 13:40:53 -54.098108 0.240835 BFGS: 100 13:40:54 -54.108359 0.240200 BFGS: 101 13:40:54 -54.118589 0.239487 BFGS: 102 13:40:54 -54.128795 0.238701 BFGS: 103 13:40:55 -54.138972 0.237844 BFGS: 104 13:40:55 -54.149119 0.236917 BFGS: 105 13:40:55 -54.159231 0.235924 BFGS: 106 13:40:55 -54.169306 0.234870 BFGS: 107 13:40:56 -54.179342 0.233769 BFGS: 108 13:40:56 -54.189337 0.232649 BFGS: 109 13:40:56 -54.199292 0.231563 BFGS: 110 13:40:56 -54.209211 0.230590 BFGS: 111 13:40:57 -54.219103 0.229839 BFGS: 112 13:40:57 -54.228984 0.229443 BFGS: 113 13:40:57 -54.238876 0.229548 BFGS: 114 13:40:58 -54.248813 0.230303 BFGS: 115 13:40:58 -54.258841 0.231850 BFGS: 116 13:40:58 -54.269010 0.234317 BFGS: 117 13:40:58 -54.279382 0.237811 BFGS: 118 13:40:59 -54.290022 0.242419 BFGS: 119 13:40:59 -54.300999 0.248197 BFGS: 120 13:40:59 -54.312388 0.255176 BFGS: 121 13:40:59 -54.324264 0.263357 BFGS: 122 13:41:00 -54.336703 0.272716 BFGS: 123 13:41:00 -54.349777 0.283201 BFGS: 124 13:41:00 -54.363558 0.294734 BFGS: 125 13:41:01 -54.378110 0.307215 BFGS: 126 13:41:01 -54.393491 0.320523 BFGS: 127 13:41:01 -54.409751 0.334516 BFGS: 128 13:41:01 -54.426930 0.349040 BFGS: 129 13:41:02 -54.445056 0.363931 BFGS: 130 13:41:02 -54.464144 0.379014 BFGS: 131 13:41:02 -54.484199 0.394117 BFGS: 132 13:41:02 -54.505210 0.409063 BFGS: 133 13:41:03 -54.527156 0.423684 BFGS: 134 13:41:03 -54.550001 0.437821 BFGS: 135 13:41:03 -54.573700 0.451324 BFGS: 136 13:41:03 -54.598196 0.464060 BFGS: 137 13:41:04 -54.623423 0.475912 BFGS: 138 13:41:04 -54.649311 0.486777 BFGS: 139 13:41:04 -54.675780 0.496571 BFGS: 140 13:41:05 -54.702748 0.505227 BFGS: 141 13:41:06 -54.730131 0.512695 BFGS: 142 13:41:06 -54.757843 0.518941 BFGS: 143 13:41:07 -54.785800 0.523947 BFGS: 144 13:41:07 -54.813916 0.527704 BFGS: 145 13:41:08 -54.842111 0.530219 BFGS: 146 13:41:08 -54.870306 0.531508 BFGS: 147 13:41:09 -54.898426 0.531592 BFGS: 148 13:41:09 -54.926421 0.530526 BFGS: 149 13:41:10 -54.954238 0.528341 BFGS: 150 13:41:10 -54.981824 0.525065 BFGS: 151 13:41:11 -55.009128 0.520722 BFGS: 152 13:41:11 -55.036099 0.515341 BFGS: 153 13:41:11 -55.062690 0.508955 BFGS: 154 13:41:12 -55.088856 0.501599 BFGS: 155 13:41:13 -55.114551 0.493308 BFGS: 156 13:41:13 -55.139736 0.484123 BFGS: 157 13:41:14 -55.164369 0.474085 BFGS: 158 13:41:14 -55.188414 0.463233 BFGS: 159 13:41:14 -55.211835 0.451608 BFGS: 160 13:41:14 -55.234600 0.439248 BFGS: 161 13:41:15 -55.256677 0.426192 BFGS: 162 13:41:15 -55.278036 0.412473 BFGS: 163 13:41:15 -55.298652 0.398126 BFGS: 164 13:41:15 -55.318498 0.383186 BFGS: 165 13:41:16 -55.337552 0.367682 BFGS: 166 13:41:16 -55.355792 0.351645 BFGS: 167 13:41:16 -55.373198 0.335103 BFGS: 168 13:41:17 -55.389752 0.318084 BFGS: 169 13:41:17 -55.405438 0.300614 BFGS: 170 13:41:18 -55.420241 0.282722 BFGS: 171 13:41:18 -55.434147 0.264432 BFGS: 172 13:41:18 -55.447146 0.245769 BFGS: 173 13:41:18 -55.459228 0.226760 BFGS: 174 13:41:18 -55.470385 0.207428 BFGS: 175 13:41:19 -55.480611 0.187800 BFGS: 176 13:41:19 -55.489904 0.167901 BFGS: 177 13:41:20 -55.498263 0.147758 BFGS: 178 13:41:21 -55.505689 0.127401 BFGS: 179 13:41:21 -55.512190 0.106863 BFGS: 180 13:41:22 -55.517776 0.086180 BFGS: 181 13:41:23 -55.522464 0.065396 BFGS: 182 13:41:23 -55.526282 0.054323 BFGS: 183 13:41:23 -55.529272 0.059193 BFGS: 184 13:41:24 -55.531502 0.064049 BFGS: 185 13:41:24 -55.533093 0.068852 BFGS: 186 13:41:24 -55.534288 0.073518 BFGS: 187 13:41:25 -55.535576 0.077864 BFGS: 188 13:41:25 -55.537516 0.081687 BFGS: 189 13:41:25 -55.540349 0.084943 BFGS: 190 13:41:25 -55.544075 0.096086 BFGS: 191 13:41:25 -55.548603 0.105794 BFGS: 192 13:41:26 -55.553815 0.114000 BFGS: 193 13:41:26 -55.559403 0.120751 BFGS: 194 13:41:27 -55.565164 0.126297 BFGS: 195 13:41:27 -55.571065 0.131001 BFGS: 196 13:41:27 -55.577073 0.135174 BFGS: 197 13:41:27 -55.583248 0.138733 BFGS: 198 13:41:27 -55.589651 0.141596 BFGS: 199 13:41:28 -55.596332 0.143724 BFGS: 200 13:41:28 -55.603325 0.145119 BFGS: 201 13:41:29 -55.610653 0.145831 BFGS: 202 13:41:29 -55.618329 0.145953 BFGS: 203 13:41:29 -55.626354 0.145607 BFGS: 204 13:41:30 -55.634718 0.144927 BFGS: 205 13:41:30 -55.643408 0.144039 BFGS: 206 13:41:30 -55.652406 0.143044 BFGS: 207 13:41:30 -55.661695 0.142016 BFGS: 208 13:41:30 -55.671256 0.140999 BFGS: 209 13:41:30 -55.681073 0.140015 BFGS: 210 13:41:30 -55.691129 0.139066 BFGS: 211 13:41:30 -55.701410 0.138143 BFGS: 212 13:41:30 -55.711900 0.137234 BFGS: 213 13:41:30 -55.722583 0.136325 BFGS: 214 13:41:31 -55.733440 0.135408 BFGS: 215 13:41:31 -55.744448 0.134478 BFGS: 216 13:41:31 -55.755583 0.133541 BFGS: 217 13:41:31 -55.766814 0.133895 BFGS: 218 13:41:31 -55.778104 0.134250 BFGS: 219 13:41:31 -55.789413 0.134275 BFGS: 220 13:41:31 -55.800692 0.133930 BFGS: 221 13:41:31 -55.811907 0.133173 BFGS: 222 13:41:31 -55.823025 0.131957 BFGS: 223 13:41:31 -55.834009 0.130250 BFGS: 224 13:41:31 -55.844822 0.128036 BFGS: 225 13:41:32 -55.855423 0.125695 BFGS: 226 13:41:32 -55.865773 0.124280 BFGS: 227 13:41:32 -55.875837 0.122567 BFGS: 228 13:41:33 -55.885584 0.120525 BFGS: 229 13:41:33 -55.894989 0.118137 BFGS: 230 13:41:33 -55.904031 0.115395 BFGS: 231 13:41:33 -55.912696 0.112303 BFGS: 232 13:41:34 -55.920970 0.108873 BFGS: 233 13:41:34 -55.928841 0.105120 BFGS: 234 13:41:35 -55.936300 0.101058 BFGS: 235 13:41:35 -55.943334 0.096697 BFGS: 236 13:41:35 -55.949934 0.092048 BFGS: 237 13:41:36 -55.956089 0.087121 BFGS: 238 13:41:36 -55.961789 0.081922 BFGS: 239 13:41:36 -55.967025 0.076454 BFGS: 240 13:41:37 -55.971785 0.070720 BFGS: 241 13:41:37 -55.976061 0.064719 BFGS: 242 13:41:37 -55.979843 0.058444 BFGS: 243 13:41:37 -55.983121 0.051885 BFGS: 244 13:41:37 -55.985884 0.045026 BFGS: 245 13:41:37 -55.988124 0.037836 BFGS: 246 13:41:37 -55.989828 0.030261 BFGS: 247 13:41:38 -55.990984 0.022196 BFGS: 248 13:41:38 -55.991577 0.013383 BFGS: 249 13:41:38 -55.991663 0.008400 BFGS: 250 13:41:38 -55.991679 0.007137 BFGS: 251 13:41:38 -55.991733 0.001314 BFGS: 252 13:41:38 -55.991743 0.000717 BFGS: 253 13:41:38 -55.991745 0.000206 BFGS: 254 13:41:38 -55.991745 0.000044 BFGS: 255 13:41:38 -55.991745 0.000007 BFGS: 256 13:41:38 -55.991745 0.000002 BFGS: 257 13:41:38 -55.991745 0.000000 BFGS: 258 13:41:38 -55.991745 0.000000 Minimization converged after 258 steps. Maximum force component: 2.587886104863901e-11 eV/Angstrom Maximum stress component: 2.5226240213639546e-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 = [[1.79061833e-33 0.00000000e+00 0.00000000e+00] [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([[5.747416007342199, 5.438051420460958e-17, 1.0930076937065213e-15], [-2.8737080036710996, 4.977408268475671, 2.241870769932999e-15], [3.5226907937443396e-15, 9.751078688496631e-15, 7.039118267008]]) forces = [[-6.29709971e-32 5.45344832e-32 -3.85617028e-32] [-1.25941994e-31 2.18137933e-31 -3.85617028e-32] [-3.93568732e-32 1.36336208e-32 3.85617028e-32] [ 1.57427493e-32 8.18017248e-32 -1.15685109e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.25941994e-31 2.18137933e-31 9.82513447e-47] [ 2.58788610e-11 2.44913401e-28 4.92144166e-27] [-1.29394305e-11 2.24117511e-11 1.00943542e-26] [-1.29394305e-11 -2.24117511e-11 -1.50158966e-26] [ 2.58788610e-11 2.44967936e-28 4.92155735e-27] [-1.29394305e-11 2.24117511e-11 1.00943831e-26] [-1.29394305e-11 -2.24117511e-11 -1.50158826e-26] [ 2.58788610e-11 2.44967936e-28 4.92144166e-27] [-1.29394305e-11 2.24117511e-11 1.00943638e-26] [-1.29394305e-11 -2.24117511e-11 -1.50159308e-26] [-2.58788610e-11 -2.44858867e-28 -4.92149951e-27] [ 1.29394305e-11 -2.24117511e-11 -1.00944602e-26] [ 1.29394305e-11 2.24117511e-11 1.50159404e-26] [-2.58788610e-11 -2.44804332e-28 -4.92151879e-27] [ 1.29394305e-11 -2.24117511e-11 -1.00942288e-26] [ 1.29394305e-11 2.24117511e-11 1.50158247e-26] [-2.58788610e-11 -2.44804332e-28 -4.92147059e-27] [ 1.29394305e-11 -2.24117511e-11 -1.00944409e-26] [ 1.29394305e-11 2.24117511e-11 1.50159332e-26]] stress = [ 8.88292951e-11 8.88292951e-11 -2.52262402e-10 -4.54277494e-25 -1.60174483e-25 -3.28264567e-26] energy per atom = -2.332989391196068 =============================================== 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.