element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: MEAM_LAMMPS_WeiZhouLi_2019_BeO__MO_344044439515_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 19:32:28 -18.885264 10.186022 BFGS: 1 19:32:28 -23.741557 5.389167 BFGS: 2 19:32:28 -25.430269 3.761673 BFGS: 3 19:32:28 -26.743270 3.187504 BFGS: 4 19:32:28 -27.584067 2.427119 BFGS: 5 19:32:28 -27.934684 2.403530 BFGS: 6 19:32:28 -28.165590 2.509951 BFGS: 7 19:32:29 -28.386620 2.543942 BFGS: 8 19:32:29 -28.609201 2.548356 BFGS: 9 19:32:29 -28.834022 2.537147 BFGS: 10 19:32:29 -29.060390 2.516397 BFGS: 11 19:32:29 -29.287470 2.489500 BFGS: 12 19:32:29 -29.514580 2.457876 BFGS: 13 19:32:29 -29.740996 2.422997 BFGS: 14 19:32:29 -29.966119 2.385810 BFGS: 15 19:32:29 -30.189445 2.346996 BFGS: 16 19:32:29 -30.410548 2.307074 BFGS: 17 19:32:30 -30.629075 2.266449 BFGS: 18 19:32:30 -30.844739 2.225440 BFGS: 19 19:32:30 -31.057307 2.184303 BFGS: 20 19:32:30 -31.266598 2.143228 BFGS: 21 19:32:30 -31.472421 2.101834 BFGS: 22 19:32:30 -31.674520 2.059752 BFGS: 23 19:32:30 -31.873049 2.021164 BFGS: 24 19:32:30 -32.068176 1.982856 BFGS: 25 19:32:30 -32.259618 1.944377 BFGS: 26 19:32:30 -32.447449 1.906364 BFGS: 27 19:32:30 -32.631640 1.869005 BFGS: 28 19:32:31 -32.812195 1.832382 BFGS: 29 19:32:31 -32.989136 1.796536 BFGS: 30 19:32:31 -33.162499 1.761498 BFGS: 31 19:32:31 -33.332323 1.727290 BFGS: 32 19:32:31 -33.498656 1.693927 BFGS: 33 19:32:31 -33.661550 1.661424 BFGS: 34 19:32:31 -33.821064 1.629795 BFGS: 35 19:32:31 -33.977256 1.599049 BFGS: 36 19:32:31 -34.130189 1.569198 BFGS: 37 19:32:31 -34.279929 1.540254 BFGS: 38 19:32:32 -34.426380 1.512259 BFGS: 39 19:32:32 -34.569350 1.485276 BFGS: 40 19:32:32 -34.708937 1.459315 BFGS: 41 19:32:32 -34.845237 1.434385 BFGS: 42 19:32:32 -34.978347 1.410502 BFGS: 43 19:32:32 -35.108368 1.387680 BFGS: 44 19:32:32 -35.235403 1.365939 BFGS: 45 19:32:32 -35.359563 1.345297 BFGS: 46 19:32:32 -35.480969 1.325769 BFGS: 47 19:32:33 -35.599765 1.307361 BFGS: 48 19:32:33 -35.716132 1.290046 BFGS: 49 19:32:33 -35.830320 1.273736 BFGS: 50 19:32:33 -35.942711 1.257946 BFGS: 51 19:32:33 -36.054190 1.239855 BFGS: 52 19:32:33 -36.167923 1.203368 BFGS: 53 19:32:33 -36.280036 1.163196 BFGS: 54 19:32:33 -36.390244 1.112971 BFGS: 55 19:32:33 -36.496135 1.038216 BFGS: 56 19:32:33 -36.597095 0.971252 BFGS: 57 19:32:34 -36.697172 0.930931 BFGS: 58 19:32:34 -36.788138 0.877828 BFGS: 59 19:32:34 -36.865066 0.808418 BFGS: 60 19:32:34 -36.972111 0.837482 BFGS: 61 19:32:34 -37.062480 0.831055 BFGS: 62 19:32:34 -37.149257 0.824218 BFGS: 63 19:32:34 -37.231101 0.822805 BFGS: 64 19:32:34 -37.307708 0.832794 BFGS: 65 19:32:35 -37.380923 0.851806 BFGS: 66 19:32:35 -37.456114 0.862767 BFGS: 67 19:32:35 -37.514012 0.839686 BFGS: 68 19:32:35 -37.580395 0.891020 BFGS: 69 19:32:35 -37.691862 1.535349 BFGS: 70 19:32:35 -37.973931 1.822472 BFGS: 71 19:32:35 -38.228699 1.118993 BFGS: 72 19:32:35 -38.368023 1.122662 BFGS: 73 19:32:35 -38.427064 0.955398 BFGS: 74 19:32:35 -38.476052 0.680628 BFGS: 75 19:32:36 -38.516898 0.767737 BFGS: 76 19:32:36 -38.553294 0.827952 BFGS: 77 19:32:36 -38.588469 1.075443 BFGS: 78 19:32:36 -38.624445 1.254214 BFGS: 79 19:32:36 -38.666715 1.442947 BFGS: 80 19:32:36 -38.706521 1.554410 BFGS: 81 19:32:36 -38.745657 1.625629 BFGS: 82 19:32:36 -38.784504 1.672116 BFGS: 83 19:32:36 -38.823028 1.703595 BFGS: 84 19:32:37 -38.861210 1.729227 BFGS: 85 19:32:37 -38.899721 1.744329 BFGS: 86 19:32:37 -38.942488 1.727549 BFGS: 87 19:32:37 -39.004459 1.608877 BFGS: 88 19:32:37 -39.088499 1.407050 BFGS: 89 19:32:37 -39.173100 1.246528 BFGS: 90 19:32:37 -39.264913 1.298475 BFGS: 91 19:32:37 -39.370983 0.853242 BFGS: 92 19:32:37 -39.424291 0.685171 BFGS: 93 19:32:38 -39.471024 0.605598 BFGS: 94 19:32:38 -39.511986 0.530565 BFGS: 95 19:32:38 -39.548005 0.450779 BFGS: 96 19:32:38 -39.579881 0.368506 BFGS: 97 19:32:38 -39.608362 0.334072 BFGS: 98 19:32:38 -39.634120 0.327393 BFGS: 99 19:32:38 -39.657749 0.384473 BFGS: 100 19:32:38 -39.680019 0.514888 BFGS: 101 19:32:38 -39.702162 0.636141 BFGS: 102 19:32:38 -39.724474 0.771048 BFGS: 103 19:32:38 -39.746381 0.937714 BFGS: 104 19:32:39 -39.764492 1.140658 BFGS: 105 19:32:39 -39.788459 1.306382 BFGS: 106 19:32:39 -39.824835 1.442558 BFGS: 107 19:32:39 -39.877237 1.505244 BFGS: 108 19:32:39 -39.905563 1.678131 BFGS: 109 19:32:39 -39.944485 1.022730 BFGS: 110 19:32:39 -40.008925 0.657818 BFGS: 111 19:32:39 -40.112951 1.748073 BFGS: 112 19:32:39 -40.203709 2.684731 BFGS: 113 19:32:39 -40.280957 3.392094 BFGS: 114 19:32:39 -40.333308 2.797228 BFGS: 115 19:32:40 -40.408028 1.174256 BFGS: 116 19:32:40 -40.416158 1.159466 BFGS: 117 19:32:40 -40.418635 1.144660 BFGS: 118 19:32:40 -40.424055 1.143355 BFGS: 119 19:32:40 -40.448397 1.100343 BFGS: 120 19:32:40 -40.472022 1.046113 BFGS: 121 19:32:40 -40.495043 0.987528 BFGS: 122 19:32:40 -40.516925 0.927821 BFGS: 123 19:32:40 -40.537691 0.867831 BFGS: 124 19:32:40 -40.552690 0.810186 BFGS: 125 19:32:40 -40.560393 0.804603 BFGS: 126 19:32:41 -40.587310 0.776606 BFGS: 127 19:32:41 -40.601510 1.380006 BFGS: 128 19:32:41 -40.614442 1.713725 BFGS: 129 19:32:41 -40.627936 1.914961 BFGS: 130 19:32:41 -40.642233 2.047474 BFGS: 131 19:32:41 -40.656956 2.134975 BFGS: 132 19:32:41 -40.671522 2.182643 BFGS: 133 19:32:41 -40.685052 2.189779 BFGS: 134 19:32:41 -40.696873 2.162138 BFGS: 135 19:32:41 -40.708018 2.122431 BFGS: 136 19:32:42 -40.721300 2.090467 BFGS: 137 19:32:42 -40.738296 2.087872 BFGS: 138 19:32:42 -40.757133 2.046411 BFGS: 139 19:32:42 -40.776298 1.962492 BFGS: 140 19:32:42 -40.795029 1.829870 BFGS: 141 19:32:42 -40.812652 1.642062 BFGS: 142 19:32:42 -40.828511 1.397105 BFGS: 143 19:32:42 -40.842052 1.100421 BFGS: 144 19:32:42 -40.852947 0.766422 BFGS: 145 19:32:42 -40.861172 0.417988 BFGS: 146 19:32:42 -40.866997 0.284045 BFGS: 147 19:32:43 -40.871159 0.309344 BFGS: 148 19:32:43 -40.874624 0.335578 BFGS: 149 19:32:43 -40.877736 0.360950 BFGS: 150 19:32:43 -40.880642 0.384962 BFGS: 151 19:32:43 -40.883427 0.407250 BFGS: 152 19:32:43 -40.886141 0.427559 BFGS: 153 19:32:43 -40.888819 0.445732 BFGS: 154 19:32:43 -40.891482 0.461689 BFGS: 155 19:32:43 -40.894145 0.475411 BFGS: 156 19:32:43 -40.896817 0.486927 BFGS: 157 19:32:43 -40.899504 0.496293 BFGS: 158 19:32:43 -40.902207 0.503588 BFGS: 159 19:32:44 -40.904929 0.508895 BFGS: 160 19:32:44 -40.907667 0.512302 BFGS: 161 19:32:44 -40.910419 0.513896 BFGS: 162 19:32:44 -40.913183 0.513761 BFGS: 163 19:32:44 -40.915955 0.511974 BFGS: 164 19:32:44 -40.918729 0.508607 BFGS: 165 19:32:44 -40.921501 0.503729 BFGS: 166 19:32:44 -40.924265 0.497400 BFGS: 167 19:32:44 -40.927017 0.489677 BFGS: 168 19:32:44 -40.929750 0.480612 BFGS: 169 19:32:44 -40.932458 0.470252 BFGS: 170 19:32:44 -40.935134 0.458640 BFGS: 171 19:32:45 -40.937773 0.445817 BFGS: 172 19:32:45 -40.940366 0.431822 BFGS: 173 19:32:45 -40.942907 0.416688 BFGS: 174 19:32:45 -40.945388 0.400452 BFGS: 175 19:32:45 -40.947802 0.383146 BFGS: 176 19:32:45 -40.950139 0.364802 BFGS: 177 19:32:45 -40.952309 0.345445 BFGS: 178 19:32:45 -40.952753 0.310963 BFGS: 179 19:32:45 -40.956521 0.258878 BFGS: 180 19:32:45 -40.959008 0.320099 BFGS: 181 19:32:45 -40.960509 0.314183 BFGS: 182 19:32:45 -40.961921 0.183542 BFGS: 183 19:32:46 -40.962343 0.046091 BFGS: 184 19:32:46 -40.962381 0.006881 BFGS: 185 19:32:46 -40.962383 0.006844 BFGS: 186 19:32:46 -40.962383 0.006809 BFGS: 187 19:32:46 -40.962383 0.006741 BFGS: 188 19:32:46 -40.962383 0.006650 BFGS: 189 19:32:46 -40.962384 0.006508 BFGS: 190 19:32:46 -40.962386 0.007518 BFGS: 191 19:32:46 -40.962390 0.009112 BFGS: 192 19:32:46 -40.962400 0.011456 BFGS: 193 19:32:46 -40.962427 0.014866 BFGS: 194 19:32:46 -40.962495 0.019504 BFGS: 195 19:32:47 -40.962657 0.024397 BFGS: 196 19:32:47 -40.962827 0.026160 BFGS: 197 19:32:47 -40.963004 0.026722 BFGS: 198 19:32:47 -40.963184 0.026856 BFGS: 199 19:32:47 -40.941025 1.483680 BFGS: 200 19:32:47 -40.963286 0.018161 BFGS: 201 19:32:47 -40.963380 0.023006 BFGS: 202 19:32:47 -40.963972 0.013990 BFGS: 203 19:32:47 -40.963970 0.014544 BFGS: 204 19:32:47 -40.964012 0.006492 BFGS: 205 19:32:47 -40.964015 0.006997 BFGS: 206 19:32:48 -40.964018 0.007113 BFGS: 207 19:32:48 -40.964043 0.024636 BFGS: 208 19:32:48 -40.964084 0.047763 BFGS: 209 19:32:48 -40.940223 1.513930 BFGS: 210 19:32:48 -40.964100 0.037570 BFGS: 211 19:32:48 -40.964112 0.026675 BFGS: 212 19:32:48 -40.964127 0.006835 BFGS: 213 19:32:48 -40.964128 0.006769 BFGS: 214 19:32:48 -40.964147 0.019015 BFGS: 215 19:32:48 -40.962793 0.443633 BFGS: 216 19:32:48 -40.964152 0.012166 BFGS: 217 19:32:49 -40.964155 0.008150 BFGS: 218 19:32:49 -40.964160 0.007025 BFGS: 219 19:32:49 -40.964161 0.007087 BFGS: 220 19:32:49 -40.963479 0.317784 BFGS: 221 19:32:49 -40.964162 0.006998 BFGS: 222 19:32:49 -40.964163 0.006946 BFGS: 223 19:32:49 -40.964115 0.089401 BFGS: 224 19:32:49 -40.964164 0.006884 BFGS: 225 19:32:49 -40.964165 0.006845 BFGS: 226 19:32:49 -40.963585 0.294804 BFGS: 227 19:32:49 -40.964166 0.006833 BFGS: 228 19:32:49 -40.964166 0.006820 BFGS: 229 19:32:50 -40.935165 1.621152 BFGS: 230 19:32:50 -40.964167 0.006824 BFGS: 231 19:32:50 -40.964168 0.006813 BFGS: 232 19:32:50 -40.955524 1.022471 BFGS: 233 19:32:50 -40.964168 0.006822 BFGS: 234 19:32:50 -40.964169 0.002675 BFGS: 235 19:32:50 -40.964169 0.002918 BFGS: 236 19:32:50 -40.964169 0.000374 BFGS: 237 19:32:50 -40.964169 0.000292 BFGS: 238 19:32:50 -40.964169 0.000017 BFGS: 239 19:32:50 -40.964169 0.000001 BFGS: 240 19:32:51 -40.964169 0.000000 BFGS: 241 19:32:51 -40.964169 0.000000 BFGS: 242 19:32:51 -40.964169 0.000000 BFGS: 243 19:32:51 -40.964169 0.000000 BFGS: 244 19:32:51 -40.964169 0.000000 BFGS: 245 19:32:51 -40.964169 0.000000 BFGS: 246 19:32:51 -40.964169 0.000000 BFGS: 247 19:32:51 -40.964169 0.000000 Minimization converged after 247 steps. Maximum force component: 4.478279213703223e-09 eV/Angstrom Maximum stress component: 7.762716273320407e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.90394124e-34 7.28832788e-01 2.50000000e-01] [0.00000000e+00 2.71167212e-01 7.50000000e-01] [5.00000000e-01 2.28832788e-01 2.50000000e-01] [5.00000000e-01 7.71167212e-01 7.50000000e-01] [4.15771167e-01 2.28832788e-01 2.50000000e-01] [5.84228833e-01 7.71167212e-01 7.50000000e-01] [5.84228833e-01 2.28832788e-01 2.50000000e-01] [4.15771167e-01 7.71167212e-01 7.50000000e-01] [9.15771167e-01 7.28832788e-01 2.50000000e-01] [8.42288331e-02 2.71167212e-01 7.50000000e-01] [8.42288331e-02 7.28832788e-01 2.50000000e-01] [9.15771167e-01 2.71167212e-01 7.50000000e-01]] cellpar = Cell([[14.076672328450945, 2.847616858702873e-35, 0.0], [7.545485975756766e-37, 5.4999732334498805, 0.0], [0.0, 0.0, 10.085952638502311]]) forces = [[ 4.88693668e-46 3.56213251e-09 0.00000000e+00] [-4.88693668e-46 -3.56213251e-09 0.00000000e+00] [ 4.88693668e-46 3.56213251e-09 0.00000000e+00] [-4.88693668e-46 -3.56213251e-09 0.00000000e+00] [ 4.47827921e-09 -1.78106626e-09 0.00000000e+00] [-4.47827921e-09 1.78106626e-09 0.00000000e+00] [-4.47827921e-09 -1.78106626e-09 0.00000000e+00] [ 4.47827921e-09 1.78106626e-09 0.00000000e+00] [ 4.47827921e-09 -1.78106626e-09 0.00000000e+00] [-4.47827921e-09 1.78106626e-09 0.00000000e+00] [-4.47827921e-09 -1.78106626e-09 0.00000000e+00] [ 4.47827921e-09 1.78106626e-09 0.00000000e+00]] stress = [ 7.76271627e-11 -5.06689854e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.59206165e-34] energy per atom = -3.4136807609589552 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0