element(s): ['O', 'Ta'] AFLOW prototype label: A5B2_mC28_15_e2f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0112', '0.37931936', '0.99857046', '155.0139', '0.64522523', '0.87041472', '0.20289334', '0.0094863564', '0.32941173', '0.81552389', '0.37437619', '0.38804217', '0.0020554005', '0.27900808'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ta'] representative atom coordinates = [[0. 0.64522523 0.25 ] [0.87041472 0.20289334 0.00948636] [0.32941173 0.81552389 0.37437619] [0.88804217 0.5020554 0.27900808]] spacegroup = 15 cell = [[13.0112, 0, 0], [0, 4.9354, 0], [-11.7766263063, 0, 5.4880531704572]] ========================================= Step Time Energy fmax BFGS: 0 18:13:03 -203.456177 3.8899 BFGS: 1 18:13:04 -205.627756 1.7923 BFGS: 2 18:13:04 -206.424652 1.1965 BFGS: 3 18:13:05 -206.845486 1.5389 BFGS: 4 18:13:05 -207.439560 1.3800 BFGS: 5 18:13:05 -207.841737 1.2131 BFGS: 6 18:13:05 -208.044186 0.7153 BFGS: 7 18:13:06 -208.298954 1.1528 BFGS: 8 18:13:06 -208.418654 0.8345 BFGS: 9 18:13:06 -208.489726 0.6273 BFGS: 10 18:13:07 -208.581197 0.5025 BFGS: 11 18:13:07 -208.640903 0.4483 BFGS: 12 18:13:07 -208.721855 0.3605 BFGS: 13 18:13:07 -208.784123 0.2831 BFGS: 14 18:13:07 -208.827688 0.2192 BFGS: 15 18:13:07 -208.855249 0.1648 BFGS: 16 18:13:08 -208.871151 0.1807 BFGS: 17 18:13:08 -208.888930 0.2327 BFGS: 18 18:13:08 -208.901387 0.2272 BFGS: 19 18:13:08 -208.916252 0.1875 BFGS: 20 18:13:08 -208.935304 0.1734 BFGS: 21 18:13:08 -208.956470 0.1575 BFGS: 22 18:13:08 -208.970186 0.1561 BFGS: 23 18:13:09 -208.980769 0.1731 BFGS: 24 18:13:09 -208.992609 0.1832 BFGS: 25 18:13:09 -209.007992 0.1712 BFGS: 26 18:13:09 -209.025656 0.1635 BFGS: 27 18:13:09 -209.036953 0.1932 BFGS: 28 18:13:10 -209.043365 0.1936 BFGS: 29 18:13:10 -209.046426 0.1763 BFGS: 30 18:13:10 -209.050015 0.1488 BFGS: 31 18:13:10 -209.056432 0.1242 BFGS: 32 18:13:10 -209.069235 0.1815 BFGS: 33 18:13:10 -209.083676 0.2155 BFGS: 34 18:13:11 -209.098341 0.2464 BFGS: 35 18:13:11 -209.111603 0.2637 BFGS: 36 18:13:11 -209.126304 0.2349 BFGS: 37 18:13:11 -209.141753 0.1589 BFGS: 38 18:13:11 -209.152474 0.1185 BFGS: 39 18:13:12 -209.160237 0.1173 BFGS: 40 18:13:12 -209.164368 0.1387 BFGS: 41 18:13:12 -209.166054 0.1284 BFGS: 42 18:13:12 -209.167603 0.1112 BFGS: 43 18:13:12 -209.170204 0.1122 BFGS: 44 18:13:12 -209.170779 0.1155 BFGS: 45 18:13:13 -209.174111 0.0726 BFGS: 46 18:13:13 -209.176399 0.0828 BFGS: 47 18:13:13 -209.177421 0.0875 BFGS: 48 18:13:13 -209.178817 0.0895 BFGS: 49 18:13:14 -209.181374 0.1576 BFGS: 50 18:13:14 -209.185954 0.0884 BFGS: 51 18:13:14 -209.190937 0.0905 BFGS: 52 18:13:14 -209.197161 0.0858 BFGS: 53 18:13:14 -209.203626 0.0767 BFGS: 54 18:13:14 -209.209589 0.0649 BFGS: 55 18:13:14 -209.214550 0.0514 BFGS: 56 18:13:15 -209.218257 0.0373 BFGS: 57 18:13:15 -209.220683 0.0285 BFGS: 58 18:13:15 -209.222025 0.0246 BFGS: 59 18:13:15 -209.222634 0.0302 BFGS: 60 18:13:15 -209.222866 0.0354 BFGS: 61 18:13:15 -209.223057 0.0393 BFGS: 62 18:13:15 -209.223205 0.0417 BFGS: 63 18:13:16 -209.223344 0.0432 BFGS: 64 18:13:16 -209.223502 0.0439 BFGS: 65 18:13:16 -209.223681 0.0442 BFGS: 66 18:13:16 -209.223873 0.0441 BFGS: 67 18:13:16 -209.224116 0.0433 BFGS: 68 18:13:17 -209.224433 0.0420 BFGS: 69 18:13:17 -209.224835 0.0402 BFGS: 70 18:13:17 -209.225332 0.0378 BFGS: 71 18:13:17 -209.225930 0.0351 BFGS: 72 18:13:17 -209.226638 0.0321 BFGS: 73 18:13:17 -209.227464 0.0288 BFGS: 74 18:13:18 -209.228416 0.0254 BFGS: 75 18:13:18 -209.229502 0.0221 BFGS: 76 18:13:18 -209.230728 0.0189 BFGS: 77 18:13:18 -209.232100 0.0162 BFGS: 78 18:13:18 -209.233621 0.0155 BFGS: 79 18:13:19 -209.235292 0.0176 BFGS: 80 18:13:19 -209.237112 0.0195 BFGS: 81 18:13:19 -209.239074 0.0211 BFGS: 82 18:13:19 -209.241173 0.0223 BFGS: 83 18:13:19 -209.243398 0.0232 BFGS: 84 18:13:19 -209.245738 0.0238 BFGS: 85 18:13:20 -209.248183 0.0240 BFGS: 86 18:13:20 -209.250722 0.0239 BFGS: 87 18:13:20 -209.253347 0.0236 BFGS: 88 18:13:20 -209.256053 0.0234 BFGS: 89 18:13:20 -209.258839 0.0246 BFGS: 90 18:13:20 -209.261706 0.0258 BFGS: 91 18:13:21 -209.264662 0.0271 BFGS: 92 18:13:21 -209.267718 0.0285 BFGS: 93 18:13:21 -209.270887 0.0301 BFGS: 94 18:13:21 -209.274183 0.0319 BFGS: 95 18:13:21 -209.277619 0.0338 BFGS: 96 18:13:21 -209.281209 0.0359 BFGS: 97 18:13:21 -209.284968 0.0383 BFGS: 98 18:13:21 -209.288913 0.0408 BFGS: 99 18:13:22 -209.293057 0.0435 BFGS: 100 18:13:22 -209.297418 0.0464 BFGS: 101 18:13:22 -209.302008 0.0495 BFGS: 102 18:13:22 -209.306841 0.0528 BFGS: 103 18:13:22 -209.311929 0.0563 BFGS: 104 18:13:22 -209.317281 0.0599 BFGS: 105 18:13:23 -209.322902 0.0637 BFGS: 106 18:13:23 -209.328794 0.0675 BFGS: 107 18:13:23 -209.334954 0.0715 BFGS: 108 18:13:23 -209.341376 0.0754 BFGS: 109 18:13:23 -209.348045 0.0793 BFGS: 110 18:13:23 -209.354944 0.0831 BFGS: 111 18:13:23 -209.362051 0.0869 BFGS: 112 18:13:23 -209.369306 0.0906 BFGS: 113 18:13:24 -209.376658 0.0942 BFGS: 114 18:13:24 -209.371174 0.6066 BFGS: 115 18:13:24 -209.382690 0.1539 BFGS: 116 18:13:24 -209.384562 0.1133 BFGS: 117 18:13:24 -209.383455 0.3374 BFGS: 118 18:13:24 -209.386729 0.1015 BFGS: 119 18:13:24 -209.387270 0.0980 BFGS: 120 18:13:24 -209.391212 0.1048 BFGS: 121 18:13:24 -209.394296 0.1350 BFGS: 122 18:13:25 -209.396935 0.1330 BFGS: 123 18:13:25 -209.399221 0.1103 BFGS: 124 18:13:25 -209.401143 0.0733 BFGS: 125 18:13:25 -209.402670 0.0678 BFGS: 126 18:13:25 -209.403571 0.0706 BFGS: 127 18:13:25 -209.404879 0.0690 BFGS: 128 18:13:25 -209.406526 0.0674 BFGS: 129 18:13:25 -209.409911 0.0960 BFGS: 130 18:13:26 -209.397529 0.5619 BFGS: 131 18:13:26 -209.413190 0.0704 BFGS: 132 18:13:26 -209.414934 0.0655 BFGS: 133 18:13:26 -209.420296 0.0603 BFGS: 134 18:13:26 -209.418622 0.2430 BFGS: 135 18:13:26 -209.421261 0.0552 BFGS: 136 18:13:26 -209.421781 0.0478 BFGS: 137 18:13:27 -209.423577 0.0491 BFGS: 138 18:13:27 -209.426653 0.0631 BFGS: 139 18:13:27 -209.429995 0.0828 BFGS: 140 18:13:27 -209.433618 0.0935 BFGS: 141 18:13:27 -209.437441 0.0986 BFGS: 142 18:13:28 -209.441306 0.0989 BFGS: 143 18:13:28 -209.444941 0.0954 BFGS: 144 18:13:29 -209.448283 0.0884 BFGS: 145 18:13:29 -209.451260 0.0786 BFGS: 146 18:13:29 -209.453802 0.0661 BFGS: 147 18:13:29 -209.455831 0.0512 BFGS: 148 18:13:29 -209.457272 0.0335 BFGS: 149 18:13:30 -209.458035 0.0130 BFGS: 150 18:13:30 -209.458129 0.0028 BFGS: 151 18:13:30 -209.458132 0.0016 BFGS: 152 18:13:30 -209.458133 0.0011 BFGS: 153 18:13:31 -209.458133 0.0003 BFGS: 154 18:13:31 -209.458133 0.0001 BFGS: 155 18:13:32 -209.458133 0.0001 BFGS: 156 18:13:32 -209.458133 0.0000 BFGS: 157 18:13:33 -209.458133 0.0000 BFGS: 158 18:13:33 -209.458133 0.0000 BFGS: 159 18:13:33 -209.458133 0.0000 BFGS: 160 18:13:33 -209.458133 0.0000 BFGS: 161 18:13:33 -209.458133 0.0000 BFGS: 162 18:13:33 -209.458133 0.0000 BFGS: 163 18:13:33 -209.458133 0.0000 Minimization converged after 163 steps. Maximum force component: 3.791084908729511e-09 eV/Angstrom Maximum stress component: 1.5199302068899882e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[1.00000000e+00 6.63963801e-01 2.50000000e-01] [5.00000000e-01 1.63963801e-01 2.50000000e-01] [8.54031161e-20 3.36036199e-01 7.50000000e-01] [5.00000000e-01 8.36036199e-01 7.50000000e-01] [8.44460491e-01 1.42450853e-01 9.88551694e-01] [1.55539509e-01 1.42450853e-01 5.11448306e-01] [3.44460491e-01 6.42450853e-01 9.88551694e-01] [6.55539509e-01 6.42450853e-01 5.11448306e-01] [1.55539509e-01 8.57549147e-01 1.14483062e-02] [8.44460491e-01 8.57549147e-01 4.88551694e-01] [6.55539509e-01 3.57549147e-01 1.14483062e-02] [3.44460491e-01 3.57549147e-01 4.88551694e-01] [3.66580480e-01 7.95834567e-01 3.99782719e-01] [6.33419520e-01 7.95834567e-01 1.00217281e-01] [8.66580480e-01 2.95834567e-01 3.99782719e-01] [1.33419520e-01 2.95834567e-01 1.00217281e-01] [6.33419520e-01 2.04165433e-01 6.00217281e-01] [3.66580480e-01 2.04165433e-01 8.99782719e-01] [1.33419520e-01 7.04165433e-01 6.00217281e-01] [8.66580480e-01 7.04165433e-01 8.99782719e-01] [9.40435810e-01 4.99358172e-01 3.31605509e-01] [5.95641904e-02 4.99358172e-01 1.68394491e-01] [4.40435810e-01 9.99358172e-01 3.31605509e-01] [5.59564190e-01 9.99358172e-01 1.68394491e-01] [5.95641904e-02 5.00641828e-01 6.68394491e-01] [9.40435810e-01 5.00641828e-01 8.31605509e-01] [5.59564190e-01 6.41827701e-04 6.68394491e-01] [4.40435810e-01 6.41827701e-04 8.31605509e-01]] cellpar = Cell([[12.207173612302205, -2.4607083414624567e-18, -1.8528588305004774], [-3.1024355909214268e-18, 4.721352109105737, 3.394771558470341e-18], [-11.84110443915338, 4.069944356956531e-18, 7.37384726658741]]) forces = [[-4.28743704e-28 6.52471238e-10 4.69143320e-28] [-4.42369904e-28 6.52471238e-10 4.74510908e-28] [ 4.28743704e-28 -6.52471238e-10 -4.69143320e-28] [ 4.28743704e-28 -6.52471238e-10 -4.69143320e-28] [ 1.33399152e-09 1.20138010e-09 -3.13677944e-10] [-1.33399152e-09 1.20138010e-09 3.13677944e-10] [ 1.33399152e-09 1.20138010e-09 -3.13677944e-10] [-1.33399152e-09 1.20138010e-09 3.13677944e-10] [-1.33399152e-09 -1.20138010e-09 3.13677944e-10] [ 1.33399152e-09 -1.20138010e-09 -3.13677944e-10] [-1.33399152e-09 -1.20138010e-09 3.13677944e-10] [ 1.33399152e-09 -1.20138010e-09 -3.13677944e-10] [-8.85525786e-10 -8.18329982e-10 1.01178125e-09] [ 8.85525786e-10 -8.18329982e-10 -1.01178125e-09] [-8.85525786e-10 -8.18329982e-10 1.01178125e-09] [ 8.85525786e-10 -8.18329982e-10 -1.01178125e-09] [ 8.85525786e-10 8.18329982e-10 -1.01178125e-09] [-8.85525786e-10 8.18329982e-10 1.01178125e-09] [ 8.85525786e-10 8.18329982e-10 -1.01178125e-09] [-8.85525786e-10 8.18329982e-10 1.01178125e-09] [ 3.79108491e-09 1.40821012e-09 -1.62966291e-09] [-3.79108491e-09 1.40821012e-09 1.62966291e-09] [ 3.79108491e-09 1.40821012e-09 -1.62966291e-09] [-3.79108491e-09 1.40821012e-09 1.62966291e-09] [-3.79108491e-09 -1.40821012e-09 1.62966291e-09] [ 3.79108491e-09 -1.40821012e-09 -1.62966291e-09] [-3.79108491e-09 -1.40821012e-09 1.62966291e-09] [ 3.79108491e-09 -1.40821012e-09 -1.62966291e-09]] stress = [-5.59748925e-11 -1.19758478e-10 -4.50520480e-13 -8.93467140e-29 -1.51993021e-10 1.68735933e-30] energy per atom = -7.480647605787827 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0