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 13:45:36 -78.529750 9.5575 BFGS: 1 13:45:37 -89.229157 8.4124 BFGS: 2 13:45:37 -99.153429 6.0726 BFGS: 3 13:45:37 -105.778777 4.1871 BFGS: 4 13:45:37 -110.154241 3.1794 BFGS: 5 13:45:37 -113.167400 2.3897 BFGS: 6 13:45:37 -114.815788 2.4548 BFGS: 7 13:45:37 -115.620481 2.1847 BFGS: 8 13:45:37 -116.183423 1.6352 BFGS: 9 13:45:37 -116.824322 1.3513 BFGS: 10 13:45:37 -117.253770 0.9664 BFGS: 11 13:45:37 -117.481198 0.7318 BFGS: 12 13:45:37 -117.579290 0.8292 BFGS: 13 13:45:37 -117.638555 0.9003 BFGS: 14 13:45:37 -117.679244 0.9232 BFGS: 15 13:45:37 -117.730710 0.9284 BFGS: 16 13:45:37 -117.782874 0.9245 BFGS: 17 13:45:37 -117.836234 0.9166 BFGS: 18 13:45:37 -117.890343 0.9062 BFGS: 19 13:45:37 -117.944721 0.8942 BFGS: 20 13:45:37 -117.998970 0.8812 BFGS: 21 13:45:37 -118.052784 0.8672 BFGS: 22 13:45:37 -118.105939 0.8527 BFGS: 23 13:45:37 -118.158281 0.8377 BFGS: 24 13:45:37 -118.209710 0.8225 BFGS: 25 13:45:37 -118.260166 0.8072 BFGS: 26 13:45:37 -118.309619 0.7918 BFGS: 27 13:45:37 -118.358057 0.7767 BFGS: 28 13:45:37 -118.405485 0.7618 BFGS: 29 13:45:37 -118.451924 0.7474 BFGS: 30 13:45:37 -118.497404 0.7336 BFGS: 31 13:45:37 -118.541971 0.7207 BFGS: 32 13:45:37 -118.585692 0.7088 BFGS: 33 13:45:37 -118.628656 0.6982 BFGS: 34 13:45:37 -118.670980 0.6891 BFGS: 35 13:45:37 -118.712818 0.6817 BFGS: 36 13:45:37 -118.754353 0.6762 BFGS: 37 13:45:37 -118.795780 0.6726 BFGS: 38 13:45:37 -118.837263 0.6705 BFGS: 39 13:45:37 -118.878782 0.6691 BFGS: 40 13:45:37 -118.920458 0.6680 BFGS: 41 13:45:37 -118.962352 0.6670 BFGS: 42 13:45:37 -119.004496 0.6660 BFGS: 43 13:45:37 -119.046901 0.6650 BFGS: 44 13:45:37 -119.089564 0.6639 BFGS: 45 13:45:37 -119.132469 0.6626 BFGS: 46 13:45:37 -119.175596 0.6611 BFGS: 47 13:45:37 -119.218918 0.6594 BFGS: 48 13:45:37 -119.262411 0.6575 BFGS: 49 13:45:37 -119.306082 0.6553 BFGS: 50 13:45:37 -119.349752 0.6529 BFGS: 51 13:45:37 -119.393489 0.6404 BFGS: 52 13:45:37 -119.448303 0.5727 BFGS: 53 13:45:37 -119.501641 0.6007 BFGS: 54 13:45:37 -119.573048 0.8000 BFGS: 55 13:45:37 -119.930061 1.6053 BFGS: 56 13:45:37 -120.743920 2.0416 BFGS: 57 13:45:37 -121.349938 2.2886 BFGS: 58 13:45:37 -121.566952 1.9688 BFGS: 59 13:45:37 -121.857432 1.5741 BFGS: 60 13:45:37 -122.101503 1.2617 BFGS: 61 13:45:38 -122.311496 0.9983 BFGS: 62 13:45:38 -122.481838 0.7812 BFGS: 63 13:45:38 -122.608068 0.6286 BFGS: 64 13:45:38 -122.695008 0.6686 BFGS: 65 13:45:38 -122.747240 0.7085 BFGS: 66 13:45:38 -122.811510 0.7393 BFGS: 67 13:45:38 -122.866349 0.7415 BFGS: 68 13:45:38 -122.914827 0.7191 BFGS: 69 13:45:38 -122.973817 0.7382 BFGS: 70 13:45:38 -123.020974 0.7385 BFGS: 71 13:45:38 -123.070746 0.7448 BFGS: 72 13:45:38 -123.120229 0.7500 BFGS: 73 13:45:38 -123.168389 0.7549 BFGS: 74 13:45:38 -123.213121 0.7575 BFGS: 75 13:45:38 -123.253078 0.7569 BFGS: 76 13:45:38 -123.287617 0.7522 BFGS: 77 13:45:38 -123.317032 0.7427 BFGS: 78 13:45:38 -123.342393 0.7280 BFGS: 79 13:45:38 -123.365290 0.7079 BFGS: 80 13:45:38 -123.387456 0.6826 BFGS: 81 13:45:38 -123.410384 0.6521 BFGS: 82 13:45:38 -123.435121 0.6168 BFGS: 83 13:45:39 -123.462272 0.5765 BFGS: 84 13:45:39 -123.492063 0.5311 BFGS: 85 13:45:39 -123.524341 0.4798 BFGS: 86 13:45:39 -123.556775 0.4246 BFGS: 87 13:45:39 -123.587475 0.3658 BFGS: 88 13:45:39 -123.614356 0.3026 BFGS: 89 13:45:39 -123.633900 0.2573 BFGS: 90 13:45:39 -123.639694 0.2800 BFGS: 91 13:45:39 -123.641005 0.2725 BFGS: 92 13:45:39 -123.642653 0.2816 BFGS: 93 13:45:39 -123.643149 0.2842 BFGS: 94 13:45:39 -123.645600 0.2913 BFGS: 95 13:45:39 -123.649577 0.2986 BFGS: 96 13:45:39 -123.655881 0.3070 BFGS: 97 13:45:40 -123.664714 0.3175 BFGS: 98 13:45:40 -123.673677 0.3278 BFGS: 99 13:45:40 -123.681319 0.3365 BFGS: 100 13:45:40 -123.687418 0.3431 BFGS: 101 13:45:40 -123.691637 0.3466 BFGS: 102 13:45:40 -123.693650 0.3443 BFGS: 103 13:45:40 -123.696813 0.3360 BFGS: 104 13:45:40 -123.703581 0.3174 BFGS: 105 13:45:40 -123.717804 0.2854 BFGS: 106 13:45:40 -123.749060 0.2809 BFGS: 107 13:45:40 -123.826739 0.3138 BFGS: 108 13:45:40 -123.885818 0.3313 BFGS: 109 13:45:40 -123.999894 0.3684 BFGS: 110 13:45:40 -124.143330 0.4368 BFGS: 111 13:45:40 -124.274633 0.5408 BFGS: 112 13:45:40 -124.338042 0.5810 BFGS: 113 13:45:40 -124.389230 0.5960 BFGS: 114 13:45:40 -124.436309 0.5997 BFGS: 115 13:45:41 -124.480885 0.5955 BFGS: 116 13:45:41 -124.523399 0.5851 BFGS: 117 13:45:41 -124.563997 0.5691 BFGS: 118 13:45:41 -124.602749 0.5486 BFGS: 119 13:45:41 -124.639696 0.5243 BFGS: 120 13:45:41 -124.674861 0.4967 BFGS: 121 13:45:41 -124.708235 0.4665 BFGS: 122 13:45:41 -124.739782 0.4343 BFGS: 123 13:45:41 -124.769433 0.4004 BFGS: 124 13:45:41 -124.797093 0.3653 BFGS: 125 13:45:41 -124.822650 0.3291 BFGS: 126 13:45:41 -124.845983 0.2922 BFGS: 127 13:45:41 -124.866964 0.2545 BFGS: 128 13:45:41 -124.885474 0.2164 BFGS: 129 13:45:41 -124.901395 0.1779 BFGS: 130 13:45:41 -124.914623 0.1391 BFGS: 131 13:45:41 -124.925060 0.1077 BFGS: 132 13:45:42 -124.932616 0.0789 BFGS: 133 13:45:42 -124.937205 0.0501 BFGS: 134 13:45:42 -124.938731 0.0225 BFGS: 135 13:45:42 -124.938741 0.0230 BFGS: 136 13:45:42 -124.938755 0.0266 BFGS: 137 13:45:42 -124.938757 0.0266 BFGS: 138 13:45:42 -124.938759 0.0267 BFGS: 139 13:45:42 -124.938760 0.0267 BFGS: 140 13:45:42 -124.938766 0.0267 BFGS: 141 13:45:42 -124.938778 0.0267 BFGS: 142 13:45:42 -124.938813 0.0265 BFGS: 143 13:45:42 -124.938899 0.0259 BFGS: 144 13:45:42 -124.939110 0.0333 BFGS: 145 13:45:42 -124.939564 0.0461 BFGS: 146 13:45:42 -124.940322 0.0513 BFGS: 147 13:45:42 -124.941075 0.0365 BFGS: 148 13:45:42 -124.941401 0.0121 BFGS: 149 13:45:42 -124.941447 0.0012 BFGS: 150 13:45:43 -124.941449 0.0001 BFGS: 151 13:45:43 -124.941449 0.0000 BFGS: 152 13:45:43 -124.941449 0.0000 BFGS: 153 13:45:43 -124.941449 0.0000 BFGS: 154 13:45:43 -124.941449 0.0000 BFGS: 155 13:45:43 -124.941449 0.0000 BFGS: 156 13:45:43 -124.941449 0.0000 BFGS: 157 13:45:43 -124.941449 0.0000 BFGS: 158 13:45:43 -124.941449 0.0000 BFGS: 159 13:45:43 -124.941449 0.0000 Minimization converged after 159 steps. Maximum force component: 7.2018127574794585e-09 eV/Angstrom Maximum stress component: 7.040992303914987e-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 7.70371978e-34 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 7.70371978e-34 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([10.913279725577034, 13.227699926054738, 3.467751280735543]) forces = [[ 1.75917462e-09 4.05647680e-10 -7.20181276e-09] [-1.75917462e-09 -4.05647680e-10 -7.20181276e-09] [ 1.75917462e-09 -4.05647680e-10 -7.20181276e-09] [-1.75917462e-09 4.05647680e-10 -7.20181276e-09] [ 1.75917462e-09 4.05647680e-10 -7.20181276e-09] [-1.75917462e-09 -4.05647680e-10 -7.20181276e-09] [ 1.75917462e-09 -4.05647680e-10 -7.20181276e-09] [-1.75917462e-09 4.05647680e-10 -7.20181276e-09] [ 1.75917462e-09 4.05647680e-10 -7.20181276e-09] [-1.75917462e-09 -4.05647680e-10 -7.20181276e-09] [ 1.75917462e-09 -4.05647680e-10 -7.20181276e-09] [-1.75917462e-09 4.05647680e-10 -7.20181276e-09] [ 1.75917462e-09 4.05647680e-10 -7.20181276e-09] [-1.75917462e-09 -4.05647680e-10 -7.20181276e-09] [ 1.75917462e-09 -4.05647680e-10 -7.20181276e-09] [-1.75917462e-09 4.05647680e-10 -7.20181276e-09] [-1.47968214e-30 -8.15219948e-31 2.48705501e-11] [ 1.61419870e-30 0.00000000e+00 2.48705501e-11] [ 2.69033116e-31 3.26087979e-31 2.48705501e-11] [-5.38066233e-31 0.00000000e+00 2.48705501e-11] [ 0.00000000e+00 -3.26087979e-31 2.48705501e-11] [ 0.00000000e+00 0.00000000e+00 2.48705501e-11] [ 1.61419870e-30 8.15219948e-31 2.48705501e-11] [-1.61419870e-30 0.00000000e+00 2.48705501e-11] [-1.98323640e-10 -6.06547284e-09 7.18937745e-09] [ 1.98323640e-10 6.06547284e-09 7.18937745e-09] [-1.98323640e-10 6.06547284e-09 7.18937745e-09] [ 1.98323640e-10 -6.06547284e-09 7.18937745e-09] [-1.98323640e-10 -6.06547284e-09 7.18937745e-09] [ 1.98323640e-10 6.06547284e-09 7.18937745e-09] [-1.98323640e-10 6.06547284e-09 7.18937745e-09] [ 1.98323640e-10 -6.06547284e-09 7.18937745e-09] [-1.98323640e-10 -6.06547284e-09 7.18937745e-09] [ 1.98323640e-10 6.06547284e-09 7.18937745e-09] [-1.98323640e-10 6.06547284e-09 7.18937745e-09] [ 1.98323640e-10 -6.06547284e-09 7.18937745e-09] [-1.98323640e-10 -6.06547284e-09 7.18937745e-09] [ 1.98323640e-10 6.06547284e-09 7.18937745e-09] [-1.98323640e-10 6.06547284e-09 7.18937745e-09] [ 1.98323640e-10 -6.06547284e-09 7.18937745e-09]] stress = [-2.39359506e-11 -7.04099230e-11 3.12357032e-12 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