element(s): ['Be', 'O'] AFLOW prototype label: AB_tP8_136_f_g Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6418', '0.5815201', '0.82640069', '0.18859019'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Be', 'O'] representative atom coordinates = [[0.82640069 0.82640069 0. ] [0.18859019 0.81140981 0. ]] spacegroup = 136 cell = [[4.6418, 0, 0], [0, 4.6418, 0], [0, 0, 2.6993]] ========================================= Step Time Energy fmax BFGS: 0 16:35:25 -36.813135 4.3441 BFGS: 1 16:35:25 -37.613984 4.0723 BFGS: 2 16:35:25 -38.082075 4.0040 BFGS: 3 16:35:25 -38.528367 3.6971 BFGS: 4 16:35:25 -38.942895 3.2290 BFGS: 5 16:35:25 -39.302179 2.6359 BFGS: 6 16:35:25 -39.592158 1.9213 BFGS: 7 16:35:25 -39.798966 1.0611 BFGS: 8 16:35:25 -39.904822 0.3495 BFGS: 9 16:35:25 -39.923839 0.4271 BFGS: 10 16:35:25 -39.940170 0.6264 BFGS: 11 16:35:25 -40.012019 1.3338 BFGS: 12 16:35:25 -40.074351 2.0439 BFGS: 13 16:35:25 -40.097050 2.6324 BFGS: 14 16:35:25 -40.147422 2.2410 BFGS: 15 16:35:25 -40.249408 1.6166 BFGS: 16 16:35:25 -40.323171 1.2017 BFGS: 17 16:35:25 -40.380406 0.8882 BFGS: 18 16:35:25 -40.426545 0.6397 BFGS: 19 16:35:25 -40.466587 0.7580 BFGS: 20 16:35:25 -40.505578 0.9444 BFGS: 21 16:35:25 -40.545655 1.1207 BFGS: 22 16:35:25 -40.587738 1.2865 BFGS: 23 16:35:26 -40.631860 1.4446 BFGS: 24 16:35:26 -40.677802 1.5964 BFGS: 25 16:35:26 -40.725296 1.7432 BFGS: 26 16:35:26 -40.774242 1.8848 BFGS: 27 16:35:26 -40.823798 2.0610 BFGS: 28 16:35:26 -40.874623 2.2470 BFGS: 29 16:35:26 -40.925752 2.3927 BFGS: 30 16:35:26 -40.977356 2.5692 BFGS: 31 16:35:26 -41.029338 2.7275 BFGS: 32 16:35:26 -41.081750 2.8964 BFGS: 33 16:35:26 -41.134549 3.0507 BFGS: 34 16:35:26 -41.187910 3.2065 BFGS: 35 16:35:26 -41.241908 3.3565 BFGS: 36 16:35:26 -41.296684 3.5044 BFGS: 37 16:35:26 -41.352560 3.6483 BFGS: 38 16:35:26 -41.409748 3.8028 BFGS: 39 16:35:26 -41.467859 3.9351 BFGS: 40 16:35:26 -41.527277 4.0764 BFGS: 41 16:35:26 -41.588068 4.2053 BFGS: 42 16:35:26 -41.650449 4.3369 BFGS: 43 16:35:26 -41.714509 4.4617 BFGS: 44 16:35:26 -41.780471 4.5866 BFGS: 45 16:35:26 -41.848234 4.7068 BFGS: 46 16:35:26 -41.918036 4.8275 BFGS: 47 16:35:26 -41.989820 4.9448 BFGS: 48 16:35:26 -42.063655 5.0605 BFGS: 49 16:35:26 -42.141235 5.1743 BFGS: 50 16:35:26 -42.223278 5.3719 BFGS: 51 16:35:26 -42.305479 5.4672 BFGS: 52 16:35:26 -42.389301 5.5856 BFGS: 53 16:35:26 -42.474473 5.6993 BFGS: 54 16:35:26 -42.560859 5.8097 BFGS: 55 16:35:26 -42.649031 5.9177 BFGS: 56 16:35:26 -42.739863 6.0269 BFGS: 57 16:35:27 -42.834243 6.1293 BFGS: 58 16:35:27 -42.932732 6.2298 BFGS: 59 16:35:27 -43.036597 6.3232 BFGS: 60 16:35:27 -43.147584 6.4333 BFGS: 61 16:35:27 -43.265210 6.5284 BFGS: 62 16:35:27 -43.390645 6.6253 BFGS: 63 16:35:27 -43.524832 6.7225 BFGS: 64 16:35:27 -43.668921 6.8202 BFGS: 65 16:35:27 -43.824204 6.9134 BFGS: 66 16:35:27 -43.991882 7.0178 BFGS: 67 16:35:27 -44.173258 7.1269 BFGS: 68 16:35:27 -44.369058 7.2359 BFGS: 69 16:35:27 -44.579899 7.3458 BFGS: 70 16:35:27 -44.807680 7.4568 BFGS: 71 16:35:27 -45.054066 7.5842 BFGS: 72 16:35:27 -45.318557 7.7027 BFGS: 73 16:35:27 -45.603198 7.8267 BFGS: 74 16:35:27 -45.909119 7.9536 BFGS: 75 16:35:27 -46.237652 8.0835 BFGS: 76 16:35:27 -46.590091 8.2160 BFGS: 77 16:35:27 -46.967963 8.3526 BFGS: 78 16:35:27 -47.372269 8.4843 BFGS: 79 16:35:27 -47.804700 8.6213 BFGS: 80 16:35:27 -48.265825 8.7538 BFGS: 81 16:35:27 -48.757461 8.8900 BFGS: 82 16:35:27 -49.279040 9.0159 BFGS: 83 16:35:27 -49.831220 9.1325 BFGS: 84 16:35:27 -50.414359 9.2340 BFGS: 85 16:35:28 -51.029193 9.3243 BFGS: 86 16:35:28 -51.673754 9.3870 BFGS: 87 16:35:28 -52.348343 9.4327 BFGS: 88 16:35:28 -53.048233 9.4331 BFGS: 89 16:35:28 -53.776455 9.4096 BFGS: 90 16:35:28 -54.511684 9.2999 BFGS: 91 16:35:28 -55.242270 9.0622 BFGS: 92 16:35:28 -55.949828 8.6490 BFGS: 93 16:35:28 -56.587419 7.9106 BFGS: 94 16:35:28 -57.067631 6.5869 BFGS: 95 16:35:28 -57.239429 6.2936 BFGS: 96 16:35:28 -57.280356 6.2953 BFGS: 97 16:35:28 -57.410295 6.3700 BFGS: 98 16:35:28 -57.582631 6.4377 BFGS: 99 16:35:28 -57.763834 6.5110 BFGS: 100 16:35:28 -57.956597 6.5860 BFGS: 101 16:35:28 -58.156760 6.6622 BFGS: 102 16:35:28 -58.362067 6.7460 BFGS: 103 16:35:28 -58.569973 6.8231 BFGS: 104 16:35:28 -58.780001 6.9001 BFGS: 105 16:35:28 -58.991036 6.9766 BFGS: 106 16:35:28 -59.202669 7.0523 BFGS: 107 16:35:28 -59.414761 7.1269 BFGS: 108 16:35:28 -59.627546 7.1985 BFGS: 109 16:35:28 -59.840525 7.2699 BFGS: 110 16:35:28 -60.054392 7.3459 BFGS: 111 16:35:28 -60.268591 7.4159 BFGS: 112 16:35:29 -60.483645 7.4796 BFGS: 113 16:35:29 -60.699475 7.5396 BFGS: 114 16:35:29 -60.916013 7.5956 BFGS: 115 16:35:29 -61.133228 7.6628 BFGS: 116 16:35:29 -61.351091 7.7927 BFGS: 117 16:35:29 -61.569569 7.9182 BFGS: 118 16:35:29 -61.788630 8.0394 BFGS: 119 16:35:29 -62.008238 8.1562 BFGS: 120 16:35:29 -62.228348 8.2687 BFGS: 121 16:35:29 -62.448913 8.3770 BFGS: 122 16:35:29 -62.669878 8.4809 BFGS: 123 16:35:29 -62.891183 8.5806 BFGS: 124 16:35:29 -63.113200 8.6785 BFGS: 125 16:35:29 -63.334633 8.7623 BFGS: 126 16:35:29 -63.556684 8.8519 BFGS: 127 16:35:29 -63.778850 8.9342 BFGS: 128 16:35:29 -64.001192 8.9912 BFGS: 129 16:35:29 -64.223353 9.0691 BFGS: 130 16:35:29 -64.445555 9.1371 BFGS: 131 16:35:29 -64.668109 9.2006 BFGS: 132 16:35:29 -64.891434 9.2220 BFGS: 133 16:35:29 -65.115102 9.2743 BFGS: 134 16:35:29 -65.339868 9.3405 BFGS: 135 16:35:29 -65.565116 9.3750 BFGS: 136 16:35:29 -65.794130 9.4077 BFGS: 137 16:35:29 -66.027679 9.4285 BFGS: 138 16:35:29 -66.267625 9.4374 BFGS: 139 16:35:30 -66.516510 9.4368 BFGS: 140 16:35:30 -66.777328 9.4137 BFGS: 141 16:35:30 -67.056256 9.3708 BFGS: 142 16:35:30 -67.354876 9.2898 BFGS: 143 16:35:30 -67.684149 9.1632 BFGS: 144 16:35:30 -68.051483 9.0090 BFGS: 145 16:35:30 -68.465675 8.7315 BFGS: 146 16:35:30 -68.936201 8.3385 BFGS: 147 16:35:30 -69.470877 7.7744 BFGS: 148 16:35:30 -70.084583 6.9337 BFGS: 149 16:35:30 -70.760003 6.0918 BFGS: 150 16:35:30 -71.383358 6.4779 BFGS: 151 16:35:30 -72.016190 6.6662 BFGS: 152 16:35:30 -72.679117 6.6675 BFGS: 153 16:35:30 -73.368849 6.4409 BFGS: 154 16:35:30 -74.066127 5.8955 BFGS: 155 16:35:30 -74.736102 4.9217 BFGS: 156 16:35:30 -75.316524 3.3344 BFGS: 157 16:35:30 -75.587625 1.8955 BFGS: 158 16:35:30 -75.716549 0.5661 BFGS: 159 16:35:30 -75.729730 0.1563 BFGS: 160 16:35:30 -75.731201 0.1147 BFGS: 161 16:35:30 -75.731757 0.0662 BFGS: 162 16:35:30 -75.731928 0.0234 BFGS: 163 16:35:31 -75.731943 0.0039 BFGS: 164 16:35:31 -75.731944 0.0009 BFGS: 165 16:35:31 -75.731944 0.0003 BFGS: 166 16:35:31 -75.731944 0.0000 BFGS: 167 16:35:31 -75.731944 0.0000 BFGS: 168 16:35:31 -75.731944 0.0000 Minimization converged after 168 steps. Maximum force component: 2.139357928277689e-10 eV/Angstrom Maximum stress component: 4.764265468862799e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Be', 'Be', 'Be', 'Be', 'O', 'O', 'O', 'O'] basis = [[8.10015168e-01 8.10015168e-01 9.97562862e-33] [1.89984832e-01 1.89984832e-01 0.00000000e+00] [6.89984832e-01 3.10015168e-01 5.00000000e-01] [3.10015168e-01 6.89984832e-01 5.00000000e-01] [3.32618172e-01 6.67381828e-01 0.00000000e+00] [6.67381828e-01 3.32618172e-01 2.04500387e-32] [8.32618172e-01 8.32618172e-01 5.00000000e-01] [1.67381828e-01 1.67381828e-01 5.00000000e-01]] cellpar = Cell([[3.0541550381206255, 1.9651675200564768e-35, 4.387244200043921e-32], [5.022852906977324e-36, 3.054155038120628, -3.375420852618136e-17], [6.939852911361235e-32, 6.230617239241727e-18, 3.0890162694071845]]) forces = [[ 2.13935793e-10 2.13935793e-10 -2.36561486e-27] [-2.13935793e-10 -2.13935793e-10 2.36439646e-27] [-2.13935793e-10 2.13935793e-10 -2.36378726e-27] [ 2.13935793e-10 -2.13935793e-10 2.36500566e-27] [ 1.02878303e-10 -1.02878303e-10 1.13700046e-27] [-1.02878303e-10 1.02878303e-10 -1.13700046e-27] [ 1.02878303e-10 1.02878303e-10 -1.13700046e-27] [-1.02878303e-10 -1.02878303e-10 1.13700046e-27]] stress = [-4.03946911e-12 -4.03946911e-12 -4.76426547e-11 8.72686547e-27 -1.00417309e-42 1.78431179e-58] energy per atom = -9.466492947830108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0