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_001 ==== 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 16:55:25 -78.529750 9.557482 BFGS: 1 16:55:25 -89.229157 8.412396 BFGS: 2 16:55:26 -99.153429 6.072584 BFGS: 3 16:55:26 -105.778778 4.187111 BFGS: 4 16:55:26 -110.154240 3.179416 BFGS: 5 16:55:27 -113.167400 2.389676 BFGS: 6 16:55:27 -114.815788 2.454816 BFGS: 7 16:55:28 -115.620481 2.184703 BFGS: 8 16:55:28 -116.183423 1.635200 BFGS: 9 16:55:28 -116.824322 1.351264 BFGS: 10 16:55:29 -117.253770 0.966423 BFGS: 11 16:55:29 -117.481198 0.731801 BFGS: 12 16:55:29 -117.579290 0.829156 BFGS: 13 16:55:30 -117.638555 0.900321 BFGS: 14 16:55:30 -117.679244 0.923170 BFGS: 15 16:55:31 -117.730710 0.928361 BFGS: 16 16:55:31 -117.782874 0.924547 BFGS: 17 16:55:31 -117.836234 0.916577 BFGS: 18 16:55:32 -117.890343 0.906208 BFGS: 19 16:55:32 -117.944721 0.894249 BFGS: 20 16:55:33 -117.998970 0.881156 BFGS: 21 16:55:33 -118.052784 0.867231 BFGS: 22 16:55:33 -118.105939 0.852700 BFGS: 23 16:55:34 -118.158281 0.837743 BFGS: 24 16:55:34 -118.209710 0.822521 BFGS: 25 16:55:34 -118.260166 0.807176 BFGS: 26 16:55:35 -118.309619 0.791848 BFGS: 27 16:55:35 -118.358056 0.776675 BFGS: 28 16:55:36 -118.405485 0.761804 BFGS: 29 16:55:36 -118.451924 0.747393 BFGS: 30 16:55:36 -118.497404 0.733619 BFGS: 31 16:55:37 -118.541971 0.720677 BFGS: 32 16:55:37 -118.585692 0.708785 BFGS: 33 16:55:38 -118.628655 0.698175 BFGS: 34 16:55:38 -118.670980 0.689083 BFGS: 35 16:55:38 -118.712818 0.681720 BFGS: 36 16:55:39 -118.754353 0.676223 BFGS: 37 16:55:39 -118.795780 0.672578 BFGS: 38 16:55:39 -118.837263 0.670509 BFGS: 39 16:55:40 -118.878782 0.669083 BFGS: 40 16:55:40 -118.920458 0.667964 BFGS: 41 16:55:40 -118.962352 0.666978 BFGS: 42 16:55:41 -119.004496 0.666019 BFGS: 43 16:55:41 -119.046901 0.665007 BFGS: 44 16:55:41 -119.089563 0.663884 BFGS: 45 16:55:42 -119.132468 0.662603 BFGS: 46 16:55:42 -119.175593 0.661129 BFGS: 47 16:55:42 -119.218914 0.659433 BFGS: 48 16:55:43 -119.262407 0.657495 BFGS: 49 16:55:43 -119.306076 0.655294 BFGS: 50 16:55:44 -119.349746 0.652894 BFGS: 51 16:55:44 -119.393484 0.640384 BFGS: 52 16:55:44 -119.448318 0.572667 BFGS: 53 16:55:45 -119.501701 0.600973 BFGS: 54 16:55:45 -119.572172 0.796110 BFGS: 55 16:55:46 -119.918749 1.586010 BFGS: 56 16:55:46 -120.725816 2.036399 BFGS: 57 16:55:46 -121.416616 2.082246 BFGS: 58 16:55:46 -121.670078 1.914003 BFGS: 59 16:55:47 -121.897714 1.739867 BFGS: 60 16:55:47 -122.104142 1.562859 BFGS: 61 16:55:48 -122.284381 1.389292 BFGS: 62 16:55:48 -122.439531 1.222024 BFGS: 63 16:55:48 -122.571301 1.063530 BFGS: 64 16:55:49 -122.681806 0.915999 BFGS: 65 16:55:49 -122.773495 0.856556 BFGS: 66 16:55:49 -122.849119 0.880049 BFGS: 67 16:55:50 -122.911707 0.893625 BFGS: 68 16:55:50 -122.954438 0.858015 BFGS: 69 16:55:50 -122.991681 0.823984 BFGS: 70 16:55:51 -123.096705 0.749397 BFGS: 71 16:55:51 -123.190561 0.668051 BFGS: 72 16:55:52 -123.258431 0.594106 BFGS: 73 16:55:52 -123.304451 0.529035 BFGS: 74 16:55:52 -123.337372 0.511364 BFGS: 75 16:55:53 -123.368453 0.529481 BFGS: 76 16:55:53 -123.403091 0.550277 BFGS: 77 16:55:53 -123.441318 0.567314 BFGS: 78 16:55:54 -123.481831 0.576614 BFGS: 79 16:55:54 -123.523359 0.576592 BFGS: 80 16:55:54 -123.564250 0.567124 BFGS: 81 16:55:55 -123.603162 0.549079 BFGS: 82 16:55:55 -123.639520 0.523514 BFGS: 83 16:55:55 -123.672715 0.491574 BFGS: 84 16:55:56 -123.702103 0.454542 BFGS: 85 16:55:56 -123.727004 0.414002 BFGS: 86 16:55:56 -123.746678 0.372229 BFGS: 87 16:55:57 -123.760280 0.332990 BFGS: 88 16:55:57 -123.766702 0.303328 BFGS: 89 16:55:58 -123.767286 0.299260 BFGS: 90 16:55:58 -123.767993 0.296971 BFGS: 91 16:55:58 -123.769129 0.297344 BFGS: 92 16:55:59 -123.770954 0.301252 BFGS: 93 16:55:59 -123.774733 0.310043 BFGS: 94 16:56:00 -123.781676 0.321302 BFGS: 95 16:56:00 -123.791138 0.328155 BFGS: 96 16:56:00 -123.803206 0.328782 BFGS: 97 16:56:01 -123.817488 0.322455 BFGS: 98 16:56:01 -123.833330 0.308829 BFGS: 99 16:56:02 -123.849347 0.288463 BFGS: 100 16:56:02 -123.863027 0.264806 BFGS: 101 16:56:02 -123.874457 0.238800 BFGS: 102 16:56:02 -123.883586 0.211461 BFGS: 103 16:56:03 -123.890314 0.184043 BFGS: 104 16:56:03 -123.894526 0.158332 BFGS: 105 16:56:03 -123.896115 0.138462 BFGS: 106 16:56:04 -123.896405 0.134712 BFGS: 107 16:56:04 -123.898641 0.111834 BFGS: 108 16:56:04 -123.900781 0.099745 BFGS: 109 16:56:05 -123.904834 0.086642 BFGS: 110 16:56:05 -123.910031 0.111869 BFGS: 111 16:56:06 -123.918036 0.162537 BFGS: 112 16:56:06 -123.928333 0.221854 BFGS: 113 16:56:06 -123.938264 0.278988 BFGS: 114 16:56:07 -123.950076 0.329236 BFGS: 115 16:56:07 -123.964594 0.379337 BFGS: 116 16:56:08 -123.980943 0.428911 BFGS: 117 16:56:08 -123.997620 0.473839 BFGS: 118 16:56:08 -124.013397 0.508495 BFGS: 119 16:56:09 -124.028906 0.538189 BFGS: 120 16:56:09 -124.044470 0.565215 BFGS: 121 16:56:09 -124.060458 0.592262 BFGS: 122 16:56:10 -124.076730 0.617148 BFGS: 123 16:56:10 -124.094124 0.647734 BFGS: 124 16:56:11 -124.111529 0.713084 BFGS: 125 16:56:11 -124.129915 0.733057 BFGS: 126 16:56:11 -124.149590 0.755588 BFGS: 127 16:56:12 -124.171636 0.777965 BFGS: 128 16:56:12 -124.196455 0.799262 BFGS: 129 16:56:12 -124.223984 0.815921 BFGS: 130 16:56:13 -124.253156 0.824360 BFGS: 131 16:56:13 -124.281756 0.823257 BFGS: 132 16:56:13 -124.308504 0.808848 BFGS: 133 16:56:14 -124.332322 0.783197 BFGS: 134 16:56:14 -124.352918 0.749523 BFGS: 135 16:56:14 -124.370557 0.712096 BFGS: 136 16:56:15 -124.385838 0.674337 BFGS: 137 16:56:15 -124.399347 0.638546 BFGS: 138 16:56:15 -124.411555 0.605937 BFGS: 139 16:56:16 -124.422775 0.576963 BFGS: 140 16:56:16 -124.433217 0.551706 BFGS: 141 16:56:17 -124.443021 0.529969 BFGS: 142 16:56:17 -124.452308 0.511554 BFGS: 143 16:56:17 -124.461196 0.496159 BFGS: 144 16:56:18 -124.469844 0.483622 BFGS: 145 16:56:18 -124.478466 0.473705 BFGS: 146 16:56:18 -124.487396 0.466394 BFGS: 147 16:56:19 -124.496239 0.457718 BFGS: 148 16:56:19 -124.504200 0.442298 BFGS: 149 16:56:19 -124.526868 0.426265 BFGS: 150 16:56:20 -124.551010 0.419198 BFGS: 151 16:56:20 -124.572982 0.412158 BFGS: 152 16:56:20 -124.594726 0.406744 BFGS: 153 16:56:21 -124.616369 0.398645 BFGS: 154 16:56:21 -124.638213 0.390673 BFGS: 155 16:56:21 -124.660021 0.380177 BFGS: 156 16:56:22 -124.681856 0.369283 BFGS: 157 16:56:22 -124.703479 0.356412 BFGS: 158 16:56:22 -124.724853 0.342961 BFGS: 159 16:56:23 -124.745782 0.328009 BFGS: 160 16:56:23 -124.766189 0.312463 BFGS: 161 16:56:24 -124.785917 0.295767 BFGS: 162 16:56:24 -124.804881 0.278529 BFGS: 163 16:56:24 -124.822956 0.260392 BFGS: 164 16:56:25 -124.840058 0.241781 BFGS: 165 16:56:25 -124.856087 0.222448 BFGS: 166 16:56:26 -124.870969 0.202705 BFGS: 167 16:56:26 -124.884618 0.182361 BFGS: 168 16:56:26 -124.896969 0.161658 BFGS: 169 16:56:27 -124.907950 0.143156 BFGS: 170 16:56:27 -124.917497 0.125027 BFGS: 171 16:56:28 -124.925545 0.105677 BFGS: 172 16:56:28 -124.932032 0.085514 BFGS: 173 16:56:28 -124.936889 0.063962 BFGS: 174 16:56:29 -124.940037 0.041254 BFGS: 175 16:56:29 -124.941369 0.016366 BFGS: 176 16:56:30 -124.941416 0.010480 BFGS: 177 16:56:30 -124.941431 0.006871 BFGS: 178 16:56:30 -124.941447 0.000882 BFGS: 179 16:56:31 -124.941449 0.000762 BFGS: 180 16:56:31 -124.941449 0.000291 BFGS: 181 16:56:32 -124.941449 0.000141 BFGS: 182 16:56:32 -124.941449 0.000064 BFGS: 183 16:56:32 -124.941449 0.000039 BFGS: 184 16:56:33 -124.941449 0.000013 BFGS: 185 16:56:33 -124.941449 0.000003 BFGS: 186 16:56:33 -124.941449 0.000000 BFGS: 187 16:56:34 -124.941449 0.000000 BFGS: 188 16:56:34 -124.941449 0.000000 BFGS: 189 16:56:34 -124.941449 0.000000 BFGS: 190 16:56:35 -124.941449 0.000000 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