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 15:59:37 -36.813135 4.344144 BFGS: 1 15:59:37 -37.613984 4.072343 BFGS: 2 15:59:38 -38.082075 4.004041 BFGS: 3 15:59:38 -38.528367 3.697068 BFGS: 4 15:59:38 -38.942895 3.229043 BFGS: 5 15:59:38 -39.302179 2.635855 BFGS: 6 15:59:39 -39.592158 1.921252 BFGS: 7 15:59:39 -39.798966 1.061130 BFGS: 8 15:59:39 -39.904822 0.349451 BFGS: 9 15:59:40 -39.923839 0.427083 BFGS: 10 15:59:40 -39.940170 0.626392 BFGS: 11 15:59:40 -40.012019 1.333779 BFGS: 12 15:59:40 -40.074351 2.043884 BFGS: 13 15:59:40 -40.097050 2.632424 BFGS: 14 15:59:40 -40.147422 2.240970 BFGS: 15 15:59:40 -40.249408 1.616623 BFGS: 16 15:59:40 -40.323171 1.201715 BFGS: 17 15:59:40 -40.380406 0.888226 BFGS: 18 15:59:40 -40.426545 0.639730 BFGS: 19 15:59:40 -40.466587 0.758002 BFGS: 20 15:59:41 -40.505578 0.944392 BFGS: 21 15:59:41 -40.545655 1.120707 BFGS: 22 15:59:41 -40.587738 1.286545 BFGS: 23 15:59:41 -40.631860 1.444554 BFGS: 24 15:59:41 -40.677802 1.596412 BFGS: 25 15:59:41 -40.725296 1.743206 BFGS: 26 15:59:41 -40.774242 1.884767 BFGS: 27 15:59:41 -40.823798 2.060998 BFGS: 28 15:59:41 -40.874623 2.247012 BFGS: 29 15:59:41 -40.925752 2.392718 BFGS: 30 15:59:41 -40.977356 2.569222 BFGS: 31 15:59:42 -41.029338 2.727502 BFGS: 32 15:59:42 -41.081750 2.896438 BFGS: 33 15:59:42 -41.134549 3.050732 BFGS: 34 15:59:42 -41.187910 3.206474 BFGS: 35 15:59:43 -41.241908 3.356466 BFGS: 36 15:59:43 -41.296684 3.504377 BFGS: 37 15:59:43 -41.352560 3.648350 BFGS: 38 15:59:43 -41.409748 3.802843 BFGS: 39 15:59:44 -41.467859 3.935084 BFGS: 40 15:59:44 -41.527277 4.076383 BFGS: 41 15:59:45 -41.588068 4.205288 BFGS: 42 15:59:45 -41.650449 4.336899 BFGS: 43 15:59:45 -41.714509 4.461741 BFGS: 44 15:59:46 -41.780471 4.586559 BFGS: 45 15:59:46 -41.848234 4.706772 BFGS: 46 15:59:47 -41.918036 4.827535 BFGS: 47 15:59:47 -41.989820 4.944785 BFGS: 48 15:59:48 -42.063655 5.060454 BFGS: 49 15:59:48 -42.141235 5.174327 BFGS: 50 15:59:49 -42.223278 5.371864 BFGS: 51 15:59:49 -42.305479 5.467153 BFGS: 52 15:59:49 -42.389301 5.585584 BFGS: 53 15:59:50 -42.474473 5.699308 BFGS: 54 15:59:50 -42.560859 5.809734 BFGS: 55 15:59:51 -42.649031 5.917667 BFGS: 56 15:59:52 -42.739863 6.026926 BFGS: 57 15:59:52 -42.834243 6.129317 BFGS: 58 15:59:53 -42.932732 6.229832 BFGS: 59 15:59:53 -43.036597 6.323152 BFGS: 60 15:59:54 -43.147584 6.433268 BFGS: 61 15:59:55 -43.265210 6.528386 BFGS: 62 15:59:55 -43.390645 6.625333 BFGS: 63 15:59:56 -43.524832 6.722520 BFGS: 64 15:59:56 -43.668921 6.820249 BFGS: 65 15:59:57 -43.824204 6.913420 BFGS: 66 15:59:57 -43.991882 7.017849 BFGS: 67 15:59:57 -44.173258 7.126855 BFGS: 68 15:59:58 -44.369058 7.235899 BFGS: 69 15:59:58 -44.579899 7.345781 BFGS: 70 15:59:58 -44.807680 7.456796 BFGS: 71 15:59:59 -45.054066 7.584182 BFGS: 72 15:59:59 -45.318557 7.702692 BFGS: 73 16:00:00 -45.603198 7.826718 BFGS: 74 16:00:00 -45.909119 7.953570 BFGS: 75 16:00:01 -46.237652 8.083489 BFGS: 76 16:00:01 -46.590091 8.215992 BFGS: 77 16:00:02 -46.967963 8.352603 BFGS: 78 16:00:02 -47.372269 8.484346 BFGS: 79 16:00:02 -47.804700 8.621346 BFGS: 80 16:00:02 -48.265825 8.753764 BFGS: 81 16:00:03 -48.757461 8.889971 BFGS: 82 16:00:03 -49.279040 9.015939 BFGS: 83 16:00:04 -49.831220 9.132501 BFGS: 84 16:00:04 -50.414359 9.233985 BFGS: 85 16:00:04 -51.029193 9.324332 BFGS: 86 16:00:05 -51.673754 9.386996 BFGS: 87 16:00:05 -52.348343 9.432735 BFGS: 88 16:00:05 -53.048233 9.433114 BFGS: 89 16:00:06 -53.776455 9.409553 BFGS: 90 16:00:06 -54.511684 9.299851 BFGS: 91 16:00:07 -55.242270 9.062168 BFGS: 92 16:00:07 -55.949828 8.649049 BFGS: 93 16:00:07 -56.587419 7.910579 BFGS: 94 16:00:07 -57.067631 6.586949 BFGS: 95 16:00:08 -57.239429 6.293613 BFGS: 96 16:00:08 -57.280356 6.295261 BFGS: 97 16:00:09 -57.410295 6.369977 BFGS: 98 16:00:09 -57.582631 6.437694 BFGS: 99 16:00:09 -57.763834 6.511048 BFGS: 100 16:00:09 -57.956597 6.586013 BFGS: 101 16:00:10 -58.156760 6.662152 BFGS: 102 16:00:10 -58.362067 6.745986 BFGS: 103 16:00:11 -58.569973 6.823136 BFGS: 104 16:00:11 -58.780001 6.900072 BFGS: 105 16:00:11 -58.991036 6.976558 BFGS: 106 16:00:12 -59.202669 7.052268 BFGS: 107 16:00:12 -59.414761 7.126880 BFGS: 108 16:00:12 -59.627546 7.198542 BFGS: 109 16:00:13 -59.840525 7.269862 BFGS: 110 16:00:13 -60.054392 7.345941 BFGS: 111 16:00:13 -60.268591 7.415930 BFGS: 112 16:00:13 -60.483645 7.479574 BFGS: 113 16:00:14 -60.699475 7.539631 BFGS: 114 16:00:14 -60.916013 7.595582 BFGS: 115 16:00:14 -61.133228 7.662792 BFGS: 116 16:00:14 -61.351091 7.792718 BFGS: 117 16:00:14 -61.569569 7.918225 BFGS: 118 16:00:15 -61.788630 8.039375 BFGS: 119 16:00:15 -62.008238 8.156207 BFGS: 120 16:00:15 -62.228348 8.268742 BFGS: 121 16:00:16 -62.448913 8.376984 BFGS: 122 16:00:16 -62.669878 8.480928 BFGS: 123 16:00:16 -62.891183 8.580559 BFGS: 124 16:00:16 -63.113200 8.678509 BFGS: 125 16:00:17 -63.334633 8.762321 BFGS: 126 16:00:17 -63.556684 8.851922 BFGS: 127 16:00:17 -63.778850 8.934212 BFGS: 128 16:00:18 -64.001192 8.991196 BFGS: 129 16:00:18 -64.223353 9.069065 BFGS: 130 16:00:18 -64.445555 9.137141 BFGS: 131 16:00:19 -64.668109 9.200582 BFGS: 132 16:00:19 -64.891434 9.222030 BFGS: 133 16:00:19 -65.115102 9.274271 BFGS: 134 16:00:20 -65.339868 9.340500 BFGS: 135 16:00:20 -65.565116 9.374970 BFGS: 136 16:00:21 -65.794130 9.407703 BFGS: 137 16:00:21 -66.027679 9.428473 BFGS: 138 16:00:22 -66.267625 9.437420 BFGS: 139 16:00:22 -66.516510 9.436810 BFGS: 140 16:00:22 -66.777328 9.413697 BFGS: 141 16:00:23 -67.056256 9.370761 BFGS: 142 16:00:23 -67.354876 9.289791 BFGS: 143 16:00:24 -67.684149 9.163199 BFGS: 144 16:00:24 -68.051483 9.009034 BFGS: 145 16:00:24 -68.465675 8.731482 BFGS: 146 16:00:25 -68.936201 8.338502 BFGS: 147 16:00:25 -69.470877 7.774360 BFGS: 148 16:00:26 -70.084583 6.933662 BFGS: 149 16:00:26 -70.760003 6.091809 BFGS: 150 16:00:27 -71.383358 6.477937 BFGS: 151 16:00:27 -72.016190 6.666192 BFGS: 152 16:00:28 -72.679117 6.667515 BFGS: 153 16:00:28 -73.368849 6.440887 BFGS: 154 16:00:28 -74.066127 5.895467 BFGS: 155 16:00:29 -74.736102 4.921738 BFGS: 156 16:00:29 -75.316524 3.334385 BFGS: 157 16:00:30 -75.587625 1.895536 BFGS: 158 16:00:30 -75.716549 0.566106 BFGS: 159 16:00:30 -75.729730 0.156311 BFGS: 160 16:00:31 -75.731201 0.114681 BFGS: 161 16:00:31 -75.731757 0.066227 BFGS: 162 16:00:31 -75.731928 0.023449 BFGS: 163 16:00:31 -75.731943 0.003870 BFGS: 164 16:00:32 -75.731944 0.000877 BFGS: 165 16:00:32 -75.731944 0.000311 BFGS: 166 16:00:32 -75.731944 0.000002 BFGS: 167 16:00:33 -75.731944 0.000000 BFGS: 168 16:00:33 -75.731944 0.000000 Minimization converged after 168 steps. Maximum force component: 2.1383920411580538e-10 eV/Angstrom Maximum stress component: 4.7627954948952297e-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 2.99268859e-32] [1.89984832e-01 1.89984832e-01 2.24451644e-33] [6.89984832e-01 3.10015168e-01 5.00000000e-01] [3.10015168e-01 6.89984832e-01 5.00000000e-01] [3.32618172e-01 6.67381828e-01 2.59366344e-32] [6.67381828e-01 3.32618172e-01 0.00000000e+00] [8.32618172e-01 8.32618172e-01 5.00000000e-01] [1.67381828e-01 1.67381828e-01 5.00000000e-01]] cellpar = Cell([[3.0541550381206277, -4.6265188785307187e-35, 1.1270041123334395e-31], [-4.3660764531602316e-35, 3.0541550381206273, 3.0239235988074817e-17], [-6.765332680634878e-33, -3.4297913962056384e-17, 3.0890162694071854]]) forces = [[ 2.13839204e-10 2.13839204e-10 2.11722525e-27] [-2.13839204e-10 -2.13839204e-10 -2.12209886e-27] [-2.13839204e-10 2.13839204e-10 2.11966205e-27] [ 2.13839204e-10 -2.13839204e-10 -2.11722525e-27] [ 1.02928361e-10 -1.02928361e-10 -1.01909529e-27] [-1.02928361e-10 1.02928361e-10 1.02153209e-27] [ 1.02928361e-10 1.02928361e-10 1.01909529e-27] [-1.02928361e-10 -1.02928361e-10 -1.02153209e-27]] stress = [-4.02489057e-12 -4.02489057e-12 -4.76279549e-11 -2.08751865e-26 3.91949793e-33 1.75550767e-48] energy per atom = -9.46649294783011 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0