element(s): ['Ag', 'O'] AFLOW prototype label: A2B3_oF40_43_b_ab Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0502', '0.81831696', '0.28929825', '0.16699182', '0.54684454', '0.13337985', '0.99871122', '0.91732275', '0.23370296', '0.38239287'] model name: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'O', 'O'] representative atom coordinates = [[0.61662015 0.79684454 0.49871122] [0. 0. 0.91699182] [0.51629704 0.16732275 0.88239287]] spacegroup = 43 cell = [[10.6792, 0, 0], [0, 13.0502, 0], [0, 0, 3.7754]] ========================================= Step Time Energy fmax BFGS: 0 11:20:15 -78.529750 9.5575 BFGS: 1 11:20:15 -89.229157 8.4124 BFGS: 2 11:20:15 -99.153429 6.0726 BFGS: 3 11:20:15 -105.778778 4.1871 BFGS: 4 11:20:16 -110.154240 3.1794 BFGS: 5 11:20:16 -113.167400 2.3897 BFGS: 6 11:20:16 -114.815788 2.4548 BFGS: 7 11:20:16 -115.620481 2.1847 BFGS: 8 11:20:16 -116.183423 1.6352 BFGS: 9 11:20:16 -116.824322 1.3513 BFGS: 10 11:20:17 -117.253770 0.9664 BFGS: 11 11:20:17 -117.481198 0.7318 BFGS: 12 11:20:17 -117.579290 0.8292 BFGS: 13 11:20:17 -117.638555 0.9003 BFGS: 14 11:20:17 -117.679244 0.9232 BFGS: 15 11:20:17 -117.730710 0.9284 BFGS: 16 11:20:17 -117.782874 0.9245 BFGS: 17 11:20:17 -117.836234 0.9166 BFGS: 18 11:20:18 -117.890343 0.9062 BFGS: 19 11:20:18 -117.944721 0.8942 BFGS: 20 11:20:18 -117.998970 0.8812 BFGS: 21 11:20:18 -118.052784 0.8672 BFGS: 22 11:20:18 -118.105939 0.8527 BFGS: 23 11:20:18 -118.158281 0.8377 BFGS: 24 11:20:18 -118.209710 0.8225 BFGS: 25 11:20:18 -118.260166 0.8072 BFGS: 26 11:20:19 -118.309619 0.7918 BFGS: 27 11:20:19 -118.358056 0.7767 BFGS: 28 11:20:19 -118.405485 0.7618 BFGS: 29 11:20:19 -118.451924 0.7474 BFGS: 30 11:20:19 -118.497404 0.7336 BFGS: 31 11:20:19 -118.541971 0.7207 BFGS: 32 11:20:19 -118.585692 0.7088 BFGS: 33 11:20:19 -118.628655 0.6982 BFGS: 34 11:20:19 -118.670980 0.6891 BFGS: 35 11:20:19 -118.712818 0.6817 BFGS: 36 11:20:19 -118.754353 0.6762 BFGS: 37 11:20:19 -118.795780 0.6726 BFGS: 38 11:20:19 -118.837263 0.6705 BFGS: 39 11:20:19 -118.878782 0.6691 BFGS: 40 11:20:19 -118.920458 0.6680 BFGS: 41 11:20:19 -118.962352 0.6670 BFGS: 42 11:20:19 -119.004496 0.6660 BFGS: 43 11:20:19 -119.046901 0.6650 BFGS: 44 11:20:19 -119.089563 0.6639 BFGS: 45 11:20:19 -119.132468 0.6626 BFGS: 46 11:20:19 -119.175593 0.6611 BFGS: 47 11:20:19 -119.218914 0.6594 BFGS: 48 11:20:19 -119.262407 0.6575 BFGS: 49 11:20:19 -119.306076 0.6553 BFGS: 50 11:20:19 -119.349746 0.6529 BFGS: 51 11:20:19 -119.393484 0.6404 BFGS: 52 11:20:20 -119.448318 0.5727 BFGS: 53 11:20:20 -119.501701 0.6010 BFGS: 54 11:20:20 -119.572172 0.7961 BFGS: 55 11:20:20 -119.918749 1.5860 BFGS: 56 11:20:20 -120.725816 2.0364 BFGS: 57 11:20:20 -121.416616 2.0822 BFGS: 58 11:20:20 -121.670078 1.9140 BFGS: 59 11:20:20 -121.897714 1.7399 BFGS: 60 11:20:20 -122.104142 1.5629 BFGS: 61 11:20:20 -122.284381 1.3893 BFGS: 62 11:20:20 -122.439531 1.2220 BFGS: 63 11:20:20 -122.571301 1.0635 BFGS: 64 11:20:20 -122.681806 0.9160 BFGS: 65 11:20:20 -122.773495 0.8566 BFGS: 66 11:20:20 -122.849119 0.8800 BFGS: 67 11:20:20 -122.911707 0.8936 BFGS: 68 11:20:20 -122.954438 0.8580 BFGS: 69 11:20:21 -122.991681 0.8240 BFGS: 70 11:20:21 -123.096705 0.7494 BFGS: 71 11:20:21 -123.190561 0.6681 BFGS: 72 11:20:21 -123.258431 0.5941 BFGS: 73 11:20:21 -123.304451 0.5290 BFGS: 74 11:20:21 -123.337372 0.5114 BFGS: 75 11:20:21 -123.368453 0.5295 BFGS: 76 11:20:21 -123.403091 0.5503 BFGS: 77 11:20:21 -123.441318 0.5673 BFGS: 78 11:20:21 -123.481831 0.5766 BFGS: 79 11:20:21 -123.523359 0.5766 BFGS: 80 11:20:21 -123.564250 0.5671 BFGS: 81 11:20:21 -123.603162 0.5491 BFGS: 82 11:20:21 -123.639520 0.5235 BFGS: 83 11:20:22 -123.672715 0.4916 BFGS: 84 11:20:22 -123.702103 0.4545 BFGS: 85 11:20:22 -123.727004 0.4140 BFGS: 86 11:20:22 -123.746678 0.3722 BFGS: 87 11:20:22 -123.760280 0.3330 BFGS: 88 11:20:22 -123.766702 0.3033 BFGS: 89 11:20:22 -123.767286 0.2993 BFGS: 90 11:20:22 -123.767993 0.2970 BFGS: 91 11:20:23 -123.769129 0.2973 BFGS: 92 11:20:23 -123.770954 0.3013 BFGS: 93 11:20:23 -123.774733 0.3100 BFGS: 94 11:20:23 -123.781676 0.3213 BFGS: 95 11:20:23 -123.791138 0.3282 BFGS: 96 11:20:23 -123.803206 0.3288 BFGS: 97 11:20:23 -123.817488 0.3225 BFGS: 98 11:20:23 -123.833330 0.3088 BFGS: 99 11:20:24 -123.849347 0.2885 BFGS: 100 11:20:24 -123.863027 0.2648 BFGS: 101 11:20:24 -123.874457 0.2388 BFGS: 102 11:20:24 -123.883586 0.2115 BFGS: 103 11:20:24 -123.890314 0.1840 BFGS: 104 11:20:24 -123.894526 0.1583 BFGS: 105 11:20:25 -123.896116 0.1385 BFGS: 106 11:20:25 -123.896405 0.1347 BFGS: 107 11:20:25 -123.898641 0.1118 BFGS: 108 11:20:25 -123.900781 0.0997 BFGS: 109 11:20:26 -123.904834 0.0866 BFGS: 110 11:20:26 -123.910031 0.1119 BFGS: 111 11:20:26 -123.918036 0.1625 BFGS: 112 11:20:26 -123.928333 0.2219 BFGS: 113 11:20:26 -123.938264 0.2790 BFGS: 114 11:20:26 -123.950077 0.3292 BFGS: 115 11:20:26 -123.964594 0.3793 BFGS: 116 11:20:26 -123.980944 0.4289 BFGS: 117 11:20:27 -123.997621 0.4738 BFGS: 118 11:20:27 -124.013398 0.5085 BFGS: 119 11:20:27 -124.028907 0.5382 BFGS: 120 11:20:27 -124.044471 0.5652 BFGS: 121 11:20:27 -124.060459 0.5923 BFGS: 122 11:20:27 -124.076731 0.6171 BFGS: 123 11:20:27 -124.094125 0.6477 BFGS: 124 11:20:27 -124.111533 0.7130 BFGS: 125 11:20:27 -124.129919 0.7330 BFGS: 126 11:20:27 -124.149594 0.7556 BFGS: 127 11:20:28 -124.171641 0.7779 BFGS: 128 11:20:28 -124.196460 0.7992 BFGS: 129 11:20:28 -124.223989 0.8159 BFGS: 130 11:20:28 -124.253163 0.8243 BFGS: 131 11:20:28 -124.281763 0.8232 BFGS: 132 11:20:28 -124.308509 0.8088 BFGS: 133 11:20:28 -124.332319 0.7832 BFGS: 134 11:20:28 -124.352904 0.7495 BFGS: 135 11:20:28 -124.370530 0.7120 BFGS: 136 11:20:29 -124.385799 0.6743 BFGS: 137 11:20:29 -124.399301 0.6385 BFGS: 138 11:20:29 -124.411509 0.6059 BFGS: 139 11:20:29 -124.422733 0.5769 BFGS: 140 11:20:29 -124.433183 0.5517 BFGS: 141 11:20:29 -124.442997 0.5300 BFGS: 142 11:20:29 -124.452293 0.5116 BFGS: 143 11:20:29 -124.461187 0.4962 BFGS: 144 11:20:29 -124.469837 0.4837 BFGS: 145 11:20:29 -124.478456 0.4738 BFGS: 146 11:20:29 -124.487378 0.4666 BFGS: 147 11:20:29 -124.496203 0.4579 BFGS: 148 11:20:29 -124.504173 0.4426 BFGS: 149 11:20:29 -124.526821 0.4266 BFGS: 150 11:20:29 -124.551068 0.4193 BFGS: 151 11:20:29 -124.573105 0.4122 BFGS: 152 11:20:29 -124.594899 0.4066 BFGS: 153 11:20:29 -124.616579 0.3984 BFGS: 154 11:20:29 -124.638454 0.3904 BFGS: 155 11:20:30 -124.660281 0.3798 BFGS: 156 11:20:30 -124.682131 0.3689 BFGS: 157 11:20:30 -124.703758 0.3559 BFGS: 158 11:20:30 -124.725134 0.3425 BFGS: 159 11:20:30 -124.746057 0.3275 BFGS: 160 11:20:30 -124.766455 0.3119 BFGS: 161 11:20:30 -124.786169 0.2952 BFGS: 162 11:20:30 -124.805116 0.2780 BFGS: 163 11:20:30 -124.823171 0.2598 BFGS: 164 11:20:30 -124.840252 0.2412 BFGS: 165 11:20:30 -124.856258 0.2219 BFGS: 166 11:20:30 -124.871116 0.2022 BFGS: 167 11:20:30 -124.884742 0.1819 BFGS: 168 11:20:30 -124.897070 0.1612 BFGS: 169 11:20:30 -124.908028 0.1431 BFGS: 170 11:20:30 -124.917555 0.1250 BFGS: 171 11:20:30 -124.925586 0.1057 BFGS: 172 11:20:30 -124.932057 0.0855 BFGS: 173 11:20:30 -124.936901 0.0640 BFGS: 174 11:20:30 -124.940041 0.0413 BFGS: 175 11:20:30 -124.941369 0.0164 BFGS: 176 11:20:30 -124.941416 0.0106 BFGS: 177 11:20:31 -124.941431 0.0069 BFGS: 178 11:20:31 -124.941447 0.0009 BFGS: 179 11:20:31 -124.941449 0.0007 BFGS: 180 11:20:31 -124.941449 0.0003 BFGS: 181 11:20:31 -124.941449 0.0001 BFGS: 182 11:20:31 -124.941449 0.0001 BFGS: 183 11:20:31 -124.941449 0.0000 BFGS: 184 11:20:31 -124.941449 0.0000 BFGS: 185 11:20:31 -124.941449 0.0000 BFGS: 186 11:20:31 -124.941449 0.0000 BFGS: 187 11:20:31 -124.941449 0.0000 BFGS: 188 11:20:31 -124.941449 0.0000 BFGS: 189 11:20:31 -124.941449 0.0000 BFGS: 190 11:20:31 -124.941449 0.0000 Minimization converged after 190 steps. Maximum force component: 6.288881873595111e-09 eV/Angstrom Maximum stress component: 2.439351395186656e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.06312486e-01 8.27832406e-01 4.71894410e-01] [3.93687514e-01 1.72167594e-01 4.71894410e-01] [8.56312486e-01 4.22167594e-01 7.21894410e-01] [6.43687514e-01 7.78324064e-02 7.21894410e-01] [6.06312486e-01 3.27832406e-01 9.71894410e-01] [3.93687514e-01 6.72167594e-01 9.71894410e-01] [8.56312486e-01 9.22167594e-01 2.21894410e-01] [6.43687514e-01 5.77832406e-01 2.21894410e-01] [1.06312486e-01 8.27832406e-01 9.71894410e-01] [8.93687514e-01 1.72167594e-01 9.71894410e-01] [3.56312486e-01 4.22167594e-01 2.21894410e-01] [1.43687514e-01 7.78324064e-02 2.21894410e-01] [1.06312486e-01 3.27832406e-01 4.71894410e-01] [8.93687514e-01 6.72167594e-01 4.71894410e-01] [3.56312486e-01 9.22167594e-01 7.21894410e-01] [1.43687514e-01 5.77832406e-01 7.21894410e-01] [1.66338007e-16 1.15555797e-32 8.34592717e-01] [2.50000000e-01 2.50000000e-01 8.45927169e-02] [1.66338007e-16 5.00000000e-01 3.34592717e-01] [2.50000000e-01 7.50000000e-01 5.84592717e-01] [5.00000000e-01 1.15555797e-32 3.34592717e-01] [7.50000000e-01 2.50000000e-01 5.84592717e-01] [5.00000000e-01 5.00000000e-01 8.34592717e-01] [7.50000000e-01 7.50000000e-01 8.45927169e-02] [5.12351461e-01 1.85441203e-01 9.50409232e-01] [4.87648539e-01 8.14558797e-01 9.50409232e-01] [7.62351461e-01 6.45587974e-02 2.00409232e-01] [7.37648539e-01 4.35441203e-01 2.00409232e-01] [5.12351461e-01 6.85441203e-01 4.50409232e-01] [4.87648539e-01 3.14558797e-01 4.50409232e-01] [7.62351461e-01 5.64558797e-01 7.00409232e-01] [7.37648539e-01 9.35441203e-01 7.00409232e-01] [1.23514608e-02 1.85441203e-01 4.50409232e-01] [9.87648539e-01 8.14558797e-01 4.50409232e-01] [2.62351461e-01 6.45587974e-02 7.00409232e-01] [2.37648539e-01 4.35441203e-01 7.00409232e-01] [1.23514608e-02 6.85441203e-01 9.50409232e-01] [9.87648539e-01 3.14558797e-01 9.50409232e-01] [2.62351461e-01 5.64558797e-01 2.00409232e-01] [2.37648539e-01 9.35441203e-01 2.00409232e-01]] cellpar = Cell([10.913279726435938, 13.227699926570757, 3.4677512806881867]) forces = [[-3.79605439e-09 -6.28888187e-09 1.21133405e-09] [ 3.79605439e-09 6.28888187e-09 1.21133405e-09] [-3.79605439e-09 6.28888187e-09 1.21133405e-09] [ 3.79605439e-09 -6.28888187e-09 1.21133405e-09] [-3.79605439e-09 -6.28888187e-09 1.21133405e-09] [ 3.79605439e-09 6.28888187e-09 1.21133405e-09] [-3.79605439e-09 6.28888187e-09 1.21133405e-09] [ 3.79605439e-09 -6.28888187e-09 1.21133405e-09] [-3.79605439e-09 -6.28888187e-09 1.21133405e-09] [ 3.79605439e-09 6.28888187e-09 1.21133405e-09] [-3.79605439e-09 6.28888187e-09 1.21133405e-09] [ 3.79605439e-09 -6.28888187e-09 1.21133405e-09] [-3.79605439e-09 -6.28888187e-09 1.21133405e-09] [ 3.79605439e-09 6.28888187e-09 1.21133405e-09] [-3.79605439e-09 6.28888187e-09 1.21133405e-09] [ 3.79605439e-09 -6.28888187e-09 1.21133405e-09] [-1.07613247e-30 -3.26087979e-31 6.69142908e-10] [ 1.07613247e-30 0.00000000e+00 6.69142908e-10] [-5.38066233e-31 0.00000000e+00 6.69142908e-10] [ 0.00000000e+00 0.00000000e+00 6.69142908e-10] [ 0.00000000e+00 0.00000000e+00 6.69142908e-10] [ 0.00000000e+00 0.00000000e+00 6.69142908e-10] [ 5.38066233e-31 0.00000000e+00 6.69142908e-10] [ 0.00000000e+00 0.00000000e+00 6.69142908e-10] [-2.06823663e-09 5.28041700e-09 -1.54590547e-09] [ 2.06823663e-09 -5.28041700e-09 -1.54590547e-09] [-2.06823663e-09 -5.28041700e-09 -1.54590547e-09] [ 2.06823663e-09 5.28041700e-09 -1.54590547e-09] [-2.06823663e-09 5.28041700e-09 -1.54590547e-09] [ 2.06823663e-09 -5.28041700e-09 -1.54590547e-09] [-2.06823663e-09 -5.28041700e-09 -1.54590547e-09] [ 2.06823663e-09 5.28041700e-09 -1.54590547e-09] [-2.06823663e-09 5.28041700e-09 -1.54590547e-09] [ 2.06823663e-09 -5.28041700e-09 -1.54590547e-09] [-2.06823663e-09 -5.28041700e-09 -1.54590547e-09] [ 2.06823663e-09 5.28041700e-09 -1.54590547e-09] [-2.06823663e-09 5.28041700e-09 -1.54590547e-09] [ 2.06823663e-09 -5.28041700e-09 -1.54590547e-09] [-2.06823663e-09 -5.28041700e-09 -1.54590547e-09] [ 2.06823663e-09 5.28041700e-09 -1.54590547e-09]] stress = [ 2.43935140e-10 -1.34954547e-10 1.99922468e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.1235362304980265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0