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: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_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 16:35:30 -78.529750 9.557482 BFGS: 1 16:35:30 -89.229157 8.412396 BFGS: 2 16:35:30 -99.153429 6.072584 BFGS: 3 16:35:31 -105.778777 4.187111 BFGS: 4 16:35:32 -110.154241 3.179416 BFGS: 5 16:35:32 -113.167400 2.389677 BFGS: 6 16:35:32 -114.815788 2.454816 BFGS: 7 16:35:32 -115.620481 2.184702 BFGS: 8 16:35:32 -116.183423 1.635200 BFGS: 9 16:35:32 -116.824322 1.351264 BFGS: 10 16:35:32 -117.253770 0.966423 BFGS: 11 16:35:32 -117.481198 0.731801 BFGS: 12 16:35:32 -117.579290 0.829156 BFGS: 13 16:35:32 -117.638555 0.900321 BFGS: 14 16:35:33 -117.679244 0.923170 BFGS: 15 16:35:33 -117.730710 0.928361 BFGS: 16 16:35:33 -117.782874 0.924547 BFGS: 17 16:35:33 -117.836234 0.916577 BFGS: 18 16:35:33 -117.890343 0.906208 BFGS: 19 16:35:33 -117.944721 0.894249 BFGS: 20 16:35:33 -117.998970 0.881156 BFGS: 21 16:35:33 -118.052784 0.867231 BFGS: 22 16:35:34 -118.105939 0.852700 BFGS: 23 16:35:34 -118.158281 0.837743 BFGS: 24 16:35:35 -118.209710 0.822520 BFGS: 25 16:35:36 -118.260166 0.807176 BFGS: 26 16:35:36 -118.309619 0.791848 BFGS: 27 16:35:37 -118.358057 0.776675 BFGS: 28 16:35:37 -118.405485 0.761804 BFGS: 29 16:35:37 -118.451924 0.747393 BFGS: 30 16:35:37 -118.497404 0.733619 BFGS: 31 16:35:37 -118.541971 0.720677 BFGS: 32 16:35:38 -118.585692 0.708784 BFGS: 33 16:35:38 -118.628656 0.698175 BFGS: 34 16:35:38 -118.670980 0.689083 BFGS: 35 16:35:39 -118.712818 0.681720 BFGS: 36 16:35:40 -118.754353 0.676222 BFGS: 37 16:35:40 -118.795780 0.672578 BFGS: 38 16:35:41 -118.837263 0.670508 BFGS: 39 16:35:41 -118.878782 0.669082 BFGS: 40 16:35:41 -118.920458 0.667963 BFGS: 41 16:35:42 -118.962352 0.666978 BFGS: 42 16:35:42 -119.004496 0.666019 BFGS: 43 16:35:42 -119.046901 0.665007 BFGS: 44 16:35:42 -119.089564 0.663884 BFGS: 45 16:35:42 -119.132469 0.662604 BFGS: 46 16:35:42 -119.175596 0.661130 BFGS: 47 16:35:42 -119.218918 0.659434 BFGS: 48 16:35:42 -119.262411 0.657497 BFGS: 49 16:35:43 -119.306082 0.655297 BFGS: 50 16:35:43 -119.349752 0.652898 BFGS: 51 16:35:44 -119.393489 0.640398 BFGS: 52 16:35:44 -119.448303 0.572721 BFGS: 53 16:35:45 -119.501641 0.600656 BFGS: 54 16:35:46 -119.573048 0.800031 BFGS: 55 16:35:46 -119.930061 1.605253 BFGS: 56 16:35:47 -120.743920 2.041624 BFGS: 57 16:35:47 -121.349938 2.288606 BFGS: 58 16:35:47 -121.566953 1.968846 BFGS: 59 16:35:47 -121.857432 1.574068 BFGS: 60 16:35:47 -122.101504 1.261691 BFGS: 61 16:35:48 -122.311496 0.998341 BFGS: 62 16:35:48 -122.481839 0.781183 BFGS: 63 16:35:48 -122.608069 0.628561 BFGS: 64 16:35:48 -122.695010 0.668577 BFGS: 65 16:35:49 -122.747242 0.708532 BFGS: 66 16:35:49 -122.811511 0.739301 BFGS: 67 16:35:49 -122.866350 0.741488 BFGS: 68 16:35:49 -122.914829 0.719104 BFGS: 69 16:35:49 -122.973819 0.738237 BFGS: 70 16:35:49 -123.020975 0.738475 BFGS: 71 16:35:50 -123.070748 0.744761 BFGS: 72 16:35:50 -123.120230 0.750009 BFGS: 73 16:35:50 -123.168390 0.754873 BFGS: 74 16:35:50 -123.213122 0.757481 BFGS: 75 16:35:51 -123.253079 0.756930 BFGS: 76 16:35:51 -123.287618 0.752220 BFGS: 77 16:35:51 -123.317033 0.742708 BFGS: 78 16:35:52 -123.342394 0.727985 BFGS: 79 16:35:52 -123.365292 0.707912 BFGS: 80 16:35:53 -123.387458 0.682560 BFGS: 81 16:35:54 -123.410385 0.652123 BFGS: 82 16:35:54 -123.435122 0.616774 BFGS: 83 16:35:54 -123.462273 0.576520 BFGS: 84 16:35:54 -123.492063 0.531088 BFGS: 85 16:35:55 -123.524341 0.479800 BFGS: 86 16:35:56 -123.556775 0.424558 BFGS: 87 16:35:56 -123.587475 0.365802 BFGS: 88 16:35:57 -123.614356 0.302627 BFGS: 89 16:35:58 -123.633900 0.257258 BFGS: 90 16:35:58 -123.639694 0.280026 BFGS: 91 16:35:59 -123.641006 0.272455 BFGS: 92 16:35:59 -123.642653 0.281620 BFGS: 93 16:36:00 -123.643150 0.284196 BFGS: 94 16:36:00 -123.645601 0.291317 BFGS: 95 16:36:00 -123.649577 0.298638 BFGS: 96 16:36:01 -123.655881 0.306974 BFGS: 97 16:36:01 -123.664714 0.317466 BFGS: 98 16:36:02 -123.673678 0.327850 BFGS: 99 16:36:02 -123.681320 0.336485 BFGS: 100 16:36:03 -123.687419 0.343063 BFGS: 101 16:36:03 -123.691638 0.346632 BFGS: 102 16:36:03 -123.693651 0.344257 BFGS: 103 16:36:03 -123.696814 0.336046 BFGS: 104 16:36:03 -123.703582 0.317397 BFGS: 105 16:36:04 -123.717805 0.285413 BFGS: 106 16:36:04 -123.749059 0.280883 BFGS: 107 16:36:04 -123.826735 0.313810 BFGS: 108 16:36:04 -123.885813 0.331265 BFGS: 109 16:36:04 -123.999886 0.368425 BFGS: 110 16:36:04 -124.143323 0.436762 BFGS: 111 16:36:05 -124.274624 0.540767 BFGS: 112 16:36:05 -124.338038 0.581002 BFGS: 113 16:36:05 -124.389229 0.596029 BFGS: 114 16:36:05 -124.436310 0.599702 BFGS: 115 16:36:05 -124.480886 0.595524 BFGS: 116 16:36:05 -124.523400 0.585051 BFGS: 117 16:36:06 -124.563998 0.569144 BFGS: 118 16:36:06 -124.602750 0.548641 BFGS: 119 16:36:06 -124.639697 0.524249 BFGS: 120 16:36:06 -124.674862 0.496678 BFGS: 121 16:36:07 -124.708236 0.466518 BFGS: 122 16:36:07 -124.739782 0.434303 BFGS: 123 16:36:07 -124.769433 0.400448 BFGS: 124 16:36:07 -124.797093 0.365305 BFGS: 125 16:36:08 -124.822651 0.329137 BFGS: 126 16:36:08 -124.845983 0.292163 BFGS: 127 16:36:08 -124.866964 0.254545 BFGS: 128 16:36:08 -124.885474 0.216422 BFGS: 129 16:36:08 -124.901395 0.177900 BFGS: 130 16:36:08 -124.914623 0.139078 BFGS: 131 16:36:08 -124.925060 0.107674 BFGS: 132 16:36:08 -124.932616 0.078850 BFGS: 133 16:36:08 -124.937205 0.050097 BFGS: 134 16:36:08 -124.938731 0.022467 BFGS: 135 16:36:08 -124.938741 0.022957 BFGS: 136 16:36:08 -124.938755 0.026599 BFGS: 137 16:36:08 -124.938757 0.026551 BFGS: 138 16:36:08 -124.938759 0.026663 BFGS: 139 16:36:09 -124.938760 0.026674 BFGS: 140 16:36:09 -124.938766 0.026689 BFGS: 141 16:36:10 -124.938778 0.026659 BFGS: 142 16:36:10 -124.938813 0.026474 BFGS: 143 16:36:11 -124.938899 0.025860 BFGS: 144 16:36:12 -124.939110 0.033281 BFGS: 145 16:36:12 -124.939564 0.046120 BFGS: 146 16:36:13 -124.940321 0.051284 BFGS: 147 16:36:14 -124.941075 0.036508 BFGS: 148 16:36:14 -124.941401 0.012087 BFGS: 149 16:36:15 -124.941447 0.001205 BFGS: 150 16:36:15 -124.941449 0.000079 BFGS: 151 16:36:16 -124.941449 0.000027 BFGS: 152 16:36:17 -124.941449 0.000015 BFGS: 153 16:36:17 -124.941449 0.000005 BFGS: 154 16:36:17 -124.941449 0.000001 BFGS: 155 16:36:18 -124.941449 0.000000 BFGS: 156 16:36:18 -124.941449 0.000000 BFGS: 157 16:36:19 -124.941449 0.000000 BFGS: 158 16:36:19 -124.941449 0.000000 BFGS: 159 16:36:20 -124.941449 0.000000 Minimization converged after 159 steps. Maximum force component: 7.204752737525979e-09 eV/Angstrom Maximum stress component: 7.34292686448951e-11 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 4.23704588e-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 4.23704588e-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([10.913279725572828, 13.227699926048913, 3.4677512807348787]) forces = [[ 1.72285831e-09 4.25947429e-10 -7.20475274e-09] [-1.72285831e-09 -4.25947429e-10 -7.20475274e-09] [ 1.72285831e-09 -4.25947429e-10 -7.20475274e-09] [-1.72285831e-09 4.25947429e-10 -7.20475274e-09] [ 1.72285831e-09 4.25947429e-10 -7.20475274e-09] [-1.72285831e-09 -4.25947429e-10 -7.20475274e-09] [ 1.72285831e-09 -4.25947429e-10 -7.20475274e-09] [-1.72285831e-09 4.25947429e-10 -7.20475274e-09] [ 1.72285831e-09 4.25947429e-10 -7.20475274e-09] [-1.72285831e-09 -4.25947429e-10 -7.20475274e-09] [ 1.72285831e-09 -4.25947429e-10 -7.20475274e-09] [-1.72285831e-09 4.25947429e-10 -7.20475274e-09] [ 1.72285831e-09 4.25947429e-10 -7.20475274e-09] [-1.72285831e-09 -4.25947429e-10 -7.20475274e-09] [ 1.72285831e-09 -4.25947429e-10 -7.20475274e-09] [-1.72285831e-09 4.25947429e-10 -7.20475274e-09] [ 0.00000000e+00 3.26087979e-30 2.94435865e-11] [ 0.00000000e+00 -2.60870383e-30 2.94435865e-11] [ 1.34516558e-30 -5.21740767e-30 2.94435865e-11] [-2.69033116e-31 -5.21740767e-30 2.94435865e-11] [-2.69033116e-31 9.78263938e-31 2.94435865e-11] [-1.07613247e-30 0.00000000e+00 2.94435865e-11] [-1.07613247e-30 0.00000000e+00 2.94435865e-11] [ 1.07613247e-30 0.00000000e+00 2.94435865e-11] [-2.77237509e-10 -6.10267667e-09 7.19003092e-09] [ 2.77237509e-10 6.10267667e-09 7.19003092e-09] [-2.77237509e-10 6.10267667e-09 7.19003092e-09] [ 2.77237509e-10 -6.10267667e-09 7.19003092e-09] [-2.77237509e-10 -6.10267667e-09 7.19003092e-09] [ 2.77237509e-10 6.10267667e-09 7.19003092e-09] [-2.77237509e-10 6.10267667e-09 7.19003092e-09] [ 2.77237509e-10 -6.10267667e-09 7.19003092e-09] [-2.77237509e-10 -6.10267667e-09 7.19003092e-09] [ 2.77237509e-10 6.10267667e-09 7.19003092e-09] [-2.77237509e-10 6.10267667e-09 7.19003092e-09] [ 2.77237509e-10 -6.10267667e-09 7.19003092e-09] [-2.77237509e-10 -6.10267667e-09 7.19003092e-09] [ 2.77237509e-10 6.10267667e-09 7.19003092e-09] [-2.77237509e-10 6.10267667e-09 7.19003092e-09] [ 2.77237509e-10 -6.10267667e-09 7.19003092e-09]] stress = [-2.45528548e-11 -7.34292686e-11 4.05688969e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.123536230498026 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0