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 13:46:44 -78.529750 9.5575 BFGS: 1 13:46:44 -89.229157 8.4124 BFGS: 2 13:46:44 -99.153429 6.0726 BFGS: 3 13:46:44 -105.778778 4.1871 BFGS: 4 13:46:44 -110.154240 3.1794 BFGS: 5 13:46:44 -113.167400 2.3897 BFGS: 6 13:46:44 -114.815788 2.4548 BFGS: 7 13:46:44 -115.620481 2.1847 BFGS: 8 13:46:44 -116.183423 1.6352 BFGS: 9 13:46:44 -116.824322 1.3513 BFGS: 10 13:46:45 -117.253770 0.9664 BFGS: 11 13:46:45 -117.481198 0.7318 BFGS: 12 13:46:45 -117.579290 0.8292 BFGS: 13 13:46:45 -117.638555 0.9003 BFGS: 14 13:46:45 -117.679244 0.9232 BFGS: 15 13:46:45 -117.730710 0.9284 BFGS: 16 13:46:45 -117.782874 0.9245 BFGS: 17 13:46:45 -117.836234 0.9166 BFGS: 18 13:46:45 -117.890343 0.9062 BFGS: 19 13:46:45 -117.944721 0.8942 BFGS: 20 13:46:45 -117.998970 0.8812 BFGS: 21 13:46:45 -118.052784 0.8672 BFGS: 22 13:46:45 -118.105939 0.8527 BFGS: 23 13:46:45 -118.158281 0.8377 BFGS: 24 13:46:45 -118.209710 0.8225 BFGS: 25 13:46:45 -118.260166 0.8072 BFGS: 26 13:46:45 -118.309619 0.7918 BFGS: 27 13:46:45 -118.358056 0.7767 BFGS: 28 13:46:45 -118.405485 0.7618 BFGS: 29 13:46:46 -118.451924 0.7474 BFGS: 30 13:46:46 -118.497404 0.7336 BFGS: 31 13:46:46 -118.541971 0.7207 BFGS: 32 13:46:46 -118.585692 0.7088 BFGS: 33 13:46:46 -118.628655 0.6982 BFGS: 34 13:46:46 -118.670980 0.6891 BFGS: 35 13:46:46 -118.712818 0.6817 BFGS: 36 13:46:46 -118.754353 0.6762 BFGS: 37 13:46:46 -118.795780 0.6726 BFGS: 38 13:46:46 -118.837263 0.6705 BFGS: 39 13:46:46 -118.878782 0.6691 BFGS: 40 13:46:46 -118.920458 0.6680 BFGS: 41 13:46:47 -118.962352 0.6670 BFGS: 42 13:46:47 -119.004496 0.6660 BFGS: 43 13:46:47 -119.046901 0.6650 BFGS: 44 13:46:47 -119.089563 0.6639 BFGS: 45 13:46:47 -119.132468 0.6626 BFGS: 46 13:46:47 -119.175593 0.6611 BFGS: 47 13:46:47 -119.218914 0.6594 BFGS: 48 13:46:47 -119.262407 0.6575 BFGS: 49 13:46:47 -119.306076 0.6553 BFGS: 50 13:46:47 -119.349746 0.6529 BFGS: 51 13:46:47 -119.393484 0.6404 BFGS: 52 13:46:48 -119.448318 0.5727 BFGS: 53 13:46:48 -119.501701 0.6010 BFGS: 54 13:46:48 -119.572172 0.7961 BFGS: 55 13:46:48 -119.918749 1.5860 BFGS: 56 13:46:48 -120.725816 2.0364 BFGS: 57 13:46:48 -121.416616 2.0822 BFGS: 58 13:46:48 -121.670078 1.9140 BFGS: 59 13:46:48 -121.897714 1.7399 BFGS: 60 13:46:48 -122.104142 1.5629 BFGS: 61 13:46:49 -122.284381 1.3893 BFGS: 62 13:46:49 -122.439531 1.2220 BFGS: 63 13:46:49 -122.571301 1.0635 BFGS: 64 13:46:49 -122.681806 0.9160 BFGS: 65 13:46:49 -122.773495 0.8566 BFGS: 66 13:46:49 -122.849119 0.8800 BFGS: 67 13:46:49 -122.911707 0.8936 BFGS: 68 13:46:49 -122.954438 0.8580 BFGS: 69 13:46:49 -122.991681 0.8240 BFGS: 70 13:46:49 -123.096705 0.7494 BFGS: 71 13:46:49 -123.190561 0.6681 BFGS: 72 13:46:49 -123.258431 0.5941 BFGS: 73 13:46:49 -123.304451 0.5290 BFGS: 74 13:46:49 -123.337372 0.5114 BFGS: 75 13:46:49 -123.368453 0.5295 BFGS: 76 13:46:49 -123.403091 0.5503 BFGS: 77 13:46:50 -123.441318 0.5673 BFGS: 78 13:46:50 -123.481831 0.5766 BFGS: 79 13:46:50 -123.523359 0.5766 BFGS: 80 13:46:50 -123.564250 0.5671 BFGS: 81 13:46:50 -123.603162 0.5491 BFGS: 82 13:46:50 -123.639520 0.5235 BFGS: 83 13:46:50 -123.672715 0.4916 BFGS: 84 13:46:50 -123.702103 0.4545 BFGS: 85 13:46:50 -123.727004 0.4140 BFGS: 86 13:46:50 -123.746678 0.3722 BFGS: 87 13:46:50 -123.760280 0.3330 BFGS: 88 13:46:50 -123.766702 0.3033 BFGS: 89 13:46:50 -123.767286 0.2993 BFGS: 90 13:46:50 -123.767993 0.2970 BFGS: 91 13:46:50 -123.769129 0.2973 BFGS: 92 13:46:50 -123.770954 0.3013 BFGS: 93 13:46:50 -123.774733 0.3100 BFGS: 94 13:46:50 -123.781676 0.3213 BFGS: 95 13:46:51 -123.791138 0.3282 BFGS: 96 13:46:51 -123.803206 0.3288 BFGS: 97 13:46:51 -123.817488 0.3225 BFGS: 98 13:46:51 -123.833330 0.3088 BFGS: 99 13:46:51 -123.849347 0.2885 BFGS: 100 13:46:51 -123.863027 0.2648 BFGS: 101 13:46:51 -123.874457 0.2388 BFGS: 102 13:46:51 -123.883586 0.2115 BFGS: 103 13:46:51 -123.890314 0.1840 BFGS: 104 13:46:51 -123.894526 0.1583 BFGS: 105 13:46:51 -123.896115 0.1385 BFGS: 106 13:46:51 -123.896405 0.1347 BFGS: 107 13:46:51 -123.898641 0.1118 BFGS: 108 13:46:52 -123.900781 0.0997 BFGS: 109 13:46:52 -123.904834 0.0866 BFGS: 110 13:46:52 -123.910031 0.1119 BFGS: 111 13:46:52 -123.918036 0.1625 BFGS: 112 13:46:52 -123.928333 0.2219 BFGS: 113 13:46:52 -123.938264 0.2790 BFGS: 114 13:46:52 -123.950076 0.3292 BFGS: 115 13:46:52 -123.964594 0.3793 BFGS: 116 13:46:52 -123.980943 0.4289 BFGS: 117 13:46:52 -123.997620 0.4738 BFGS: 118 13:46:52 -124.013397 0.5085 BFGS: 119 13:46:52 -124.028906 0.5382 BFGS: 120 13:46:52 -124.044470 0.5652 BFGS: 121 13:46:52 -124.060458 0.5923 BFGS: 122 13:46:53 -124.076730 0.6171 BFGS: 123 13:46:53 -124.094124 0.6477 BFGS: 124 13:46:53 -124.111529 0.7131 BFGS: 125 13:46:53 -124.129915 0.7331 BFGS: 126 13:46:53 -124.149590 0.7556 BFGS: 127 13:46:53 -124.171636 0.7780 BFGS: 128 13:46:53 -124.196455 0.7993 BFGS: 129 13:46:53 -124.223984 0.8159 BFGS: 130 13:46:53 -124.253156 0.8244 BFGS: 131 13:46:53 -124.281756 0.8233 BFGS: 132 13:46:53 -124.308504 0.8088 BFGS: 133 13:46:53 -124.332322 0.7832 BFGS: 134 13:46:53 -124.352918 0.7495 BFGS: 135 13:46:53 -124.370557 0.7121 BFGS: 136 13:46:53 -124.385838 0.6743 BFGS: 137 13:46:54 -124.399347 0.6385 BFGS: 138 13:46:54 -124.411555 0.6059 BFGS: 139 13:46:54 -124.422775 0.5770 BFGS: 140 13:46:54 -124.433217 0.5517 BFGS: 141 13:46:54 -124.443021 0.5300 BFGS: 142 13:46:54 -124.452308 0.5116 BFGS: 143 13:46:54 -124.461196 0.4962 BFGS: 144 13:46:54 -124.469844 0.4836 BFGS: 145 13:46:54 -124.478466 0.4737 BFGS: 146 13:46:54 -124.487396 0.4664 BFGS: 147 13:46:55 -124.496239 0.4577 BFGS: 148 13:46:55 -124.504200 0.4423 BFGS: 149 13:46:55 -124.526868 0.4263 BFGS: 150 13:46:55 -124.551010 0.4192 BFGS: 151 13:46:55 -124.572982 0.4122 BFGS: 152 13:46:55 -124.594726 0.4067 BFGS: 153 13:46:55 -124.616369 0.3986 BFGS: 154 13:46:55 -124.638213 0.3907 BFGS: 155 13:46:55 -124.660021 0.3802 BFGS: 156 13:46:55 -124.681856 0.3693 BFGS: 157 13:46:55 -124.703479 0.3564 BFGS: 158 13:46:55 -124.724853 0.3430 BFGS: 159 13:46:55 -124.745782 0.3280 BFGS: 160 13:46:55 -124.766189 0.3125 BFGS: 161 13:46:55 -124.785917 0.2958 BFGS: 162 13:46:55 -124.804881 0.2785 BFGS: 163 13:46:55 -124.822956 0.2604 BFGS: 164 13:46:55 -124.840058 0.2418 BFGS: 165 13:46:56 -124.856087 0.2224 BFGS: 166 13:46:56 -124.870969 0.2027 BFGS: 167 13:46:56 -124.884618 0.1824 BFGS: 168 13:46:56 -124.896969 0.1617 BFGS: 169 13:46:56 -124.907950 0.1432 BFGS: 170 13:46:56 -124.917497 0.1250 BFGS: 171 13:46:56 -124.925545 0.1057 BFGS: 172 13:46:56 -124.932032 0.0855 BFGS: 173 13:46:56 -124.936889 0.0640 BFGS: 174 13:46:56 -124.940037 0.0413 BFGS: 175 13:46:56 -124.941369 0.0164 BFGS: 176 13:46:56 -124.941416 0.0105 BFGS: 177 13:46:56 -124.941431 0.0069 BFGS: 178 13:46:56 -124.941447 0.0009 BFGS: 179 13:46:56 -124.941449 0.0008 BFGS: 180 13:46:56 -124.941449 0.0003 BFGS: 181 13:46:56 -124.941449 0.0001 BFGS: 182 13:46:56 -124.941449 0.0001 BFGS: 183 13:46:56 -124.941449 0.0000 BFGS: 184 13:46:57 -124.941449 0.0000 BFGS: 185 13:46:57 -124.941449 0.0000 BFGS: 186 13:46:57 -124.941449 0.0000 BFGS: 187 13:46:57 -124.941449 0.0000 BFGS: 188 13:46:57 -124.941449 0.0000 BFGS: 189 13:46:57 -124.941449 0.0000 BFGS: 190 13:46:57 -124.941449 0.0000 Minimization converged after 190 steps. Maximum force component: 5.9475012432336224e-09 eV/Angstrom Maximum stress component: 2.1674043656271728e-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 1.92592994e-33 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 1.92592994e-33 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([10.913279726332043, 13.227699926575905, 3.4677512806946407]) forces = [[-3.36691311e-09 -5.94750124e-09 1.22243842e-09] [ 3.36691311e-09 5.94750124e-09 1.22243842e-09] [-3.36691311e-09 5.94750124e-09 1.22243842e-09] [ 3.36691311e-09 -5.94750124e-09 1.22243842e-09] [-3.36691311e-09 -5.94750124e-09 1.22243842e-09] [ 3.36691311e-09 5.94750124e-09 1.22243842e-09] [-3.36691311e-09 5.94750124e-09 1.22243842e-09] [ 3.36691311e-09 -5.94750124e-09 1.22243842e-09] [-3.36691311e-09 -5.94750124e-09 1.22243842e-09] [ 3.36691311e-09 5.94750124e-09 1.22243842e-09] [-3.36691311e-09 5.94750124e-09 1.22243842e-09] [ 3.36691311e-09 -5.94750124e-09 1.22243842e-09] [-3.36691311e-09 -5.94750124e-09 1.22243842e-09] [ 3.36691311e-09 5.94750124e-09 1.22243842e-09] [-3.36691311e-09 5.94750124e-09 1.22243842e-09] [ 3.36691311e-09 -5.94750124e-09 1.22243842e-09] [-2.69033116e-31 0.00000000e+00 4.19399709e-10] [ 2.69033116e-31 0.00000000e+00 4.19399709e-10] [ 0.00000000e+00 0.00000000e+00 4.19399709e-10] [ 0.00000000e+00 0.00000000e+00 4.19399709e-10] [-5.38066233e-31 0.00000000e+00 4.19399709e-10] [ 5.38066233e-31 0.00000000e+00 4.19399709e-10] [ 0.00000000e+00 0.00000000e+00 4.19399709e-10] [ 0.00000000e+00 0.00000000e+00 4.19399709e-10] [-1.90173888e-09 5.07296498e-09 -1.43213837e-09] [ 1.90173888e-09 -5.07296498e-09 -1.43213837e-09] [-1.90173888e-09 -5.07296498e-09 -1.43213837e-09] [ 1.90173888e-09 5.07296498e-09 -1.43213837e-09] [-1.90173888e-09 5.07296498e-09 -1.43213837e-09] [ 1.90173888e-09 -5.07296498e-09 -1.43213837e-09] [-1.90173888e-09 -5.07296498e-09 -1.43213837e-09] [ 1.90173888e-09 5.07296498e-09 -1.43213837e-09] [-1.90173888e-09 5.07296498e-09 -1.43213837e-09] [ 1.90173888e-09 -5.07296498e-09 -1.43213837e-09] [-1.90173888e-09 -5.07296498e-09 -1.43213837e-09] [ 1.90173888e-09 5.07296498e-09 -1.43213837e-09] [-1.90173888e-09 5.07296498e-09 -1.43213837e-09] [ 1.90173888e-09 -5.07296498e-09 -1.43213837e-09] [-1.90173888e-09 -5.07296498e-09 -1.43213837e-09] [ 1.90173888e-09 5.07296498e-09 -1.43213837e-09]] stress = [ 2.16740437e-10 -1.26549072e-10 1.90040303e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.1235362304980248 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0