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_002 ==== 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 16:26:56 -18.885264 10.1860 BFGS: 1 16:26:56 -23.741557 5.3892 BFGS: 2 16:26:56 -25.430269 3.7617 BFGS: 3 16:26:56 -26.743270 3.1875 BFGS: 4 16:26:56 -27.584067 2.4271 BFGS: 5 16:26:56 -27.934684 2.4035 BFGS: 6 16:26:56 -28.165590 2.5100 BFGS: 7 16:26:56 -28.386620 2.5439 BFGS: 8 16:26:56 -28.609201 2.5484 BFGS: 9 16:26:56 -28.834022 2.5371 BFGS: 10 16:26:56 -29.060390 2.5164 BFGS: 11 16:26:56 -29.287470 2.4895 BFGS: 12 16:26:56 -29.514580 2.4579 BFGS: 13 16:26:56 -29.740996 2.4230 BFGS: 14 16:26:56 -29.966119 2.3858 BFGS: 15 16:26:56 -30.189445 2.3470 BFGS: 16 16:26:56 -30.410548 2.3071 BFGS: 17 16:26:56 -30.629075 2.2664 BFGS: 18 16:26:56 -30.844739 2.2254 BFGS: 19 16:26:56 -31.057307 2.1843 BFGS: 20 16:26:56 -31.266598 2.1432 BFGS: 21 16:26:56 -31.472421 2.1018 BFGS: 22 16:26:56 -31.674520 2.0598 BFGS: 23 16:26:56 -31.873049 2.0212 BFGS: 24 16:26:56 -32.068176 1.9829 BFGS: 25 16:26:56 -32.259618 1.9444 BFGS: 26 16:26:56 -32.447449 1.9064 BFGS: 27 16:26:56 -32.631640 1.8690 BFGS: 28 16:26:56 -32.812195 1.8324 BFGS: 29 16:26:56 -32.989136 1.7965 BFGS: 30 16:26:56 -33.162499 1.7615 BFGS: 31 16:26:56 -33.332323 1.7273 BFGS: 32 16:26:56 -33.498656 1.6939 BFGS: 33 16:26:56 -33.661550 1.6614 BFGS: 34 16:26:56 -33.821064 1.6298 BFGS: 35 16:26:56 -33.977256 1.5990 BFGS: 36 16:26:56 -34.130189 1.5692 BFGS: 37 16:26:56 -34.279929 1.5403 BFGS: 38 16:26:56 -34.426380 1.5123 BFGS: 39 16:26:56 -34.569350 1.4853 BFGS: 40 16:26:56 -34.708937 1.4593 BFGS: 41 16:26:56 -34.845237 1.4344 BFGS: 42 16:26:56 -34.978347 1.4105 BFGS: 43 16:26:56 -35.108368 1.3877 BFGS: 44 16:26:56 -35.235403 1.3659 BFGS: 45 16:26:56 -35.359563 1.3453 BFGS: 46 16:26:56 -35.480969 1.3258 BFGS: 47 16:26:56 -35.599765 1.3074 BFGS: 48 16:26:56 -35.716132 1.2900 BFGS: 49 16:26:56 -35.830320 1.2737 BFGS: 50 16:26:56 -35.942711 1.2579 BFGS: 51 16:26:56 -36.054190 1.2399 BFGS: 52 16:26:56 -36.167923 1.2034 BFGS: 53 16:26:56 -36.280036 1.1632 BFGS: 54 16:26:56 -36.390244 1.1130 BFGS: 55 16:26:56 -36.496135 1.0382 BFGS: 56 16:26:56 -36.597095 0.9713 BFGS: 57 16:26:56 -36.697172 0.9309 BFGS: 58 16:26:56 -36.788138 0.8778 BFGS: 59 16:26:56 -36.865066 0.8084 BFGS: 60 16:26:56 -36.972111 0.8375 BFGS: 61 16:26:56 -37.062480 0.8311 BFGS: 62 16:26:56 -37.149257 0.8242 BFGS: 63 16:26:56 -37.231101 0.8228 BFGS: 64 16:26:56 -37.307708 0.8328 BFGS: 65 16:26:56 -37.380923 0.8518 BFGS: 66 16:26:56 -37.456114 0.8628 BFGS: 67 16:26:56 -37.514012 0.8397 BFGS: 68 16:26:56 -37.580395 0.8910 BFGS: 69 16:26:56 -37.691862 1.5353 BFGS: 70 16:26:56 -37.973931 1.8225 BFGS: 71 16:26:56 -38.228699 1.1190 BFGS: 72 16:26:56 -38.368023 1.1227 BFGS: 73 16:26:56 -38.427064 0.9554 BFGS: 74 16:26:56 -38.476052 0.6806 BFGS: 75 16:26:56 -38.516898 0.7677 BFGS: 76 16:26:56 -38.553294 0.8280 BFGS: 77 16:26:56 -38.588469 1.0754 BFGS: 78 16:26:56 -38.624445 1.2542 BFGS: 79 16:26:56 -38.666715 1.4429 BFGS: 80 16:26:56 -38.706521 1.5544 BFGS: 81 16:26:56 -38.745657 1.6256 BFGS: 82 16:26:56 -38.784504 1.6721 BFGS: 83 16:26:56 -38.823028 1.7036 BFGS: 84 16:26:56 -38.861210 1.7292 BFGS: 85 16:26:56 -38.899721 1.7443 BFGS: 86 16:26:56 -38.942488 1.7275 BFGS: 87 16:26:56 -39.004459 1.6089 BFGS: 88 16:26:56 -39.088499 1.4071 BFGS: 89 16:26:56 -39.173100 1.2465 BFGS: 90 16:26:56 -39.264913 1.2985 BFGS: 91 16:26:56 -39.370983 0.8532 BFGS: 92 16:26:56 -39.424291 0.6852 BFGS: 93 16:26:56 -39.471024 0.6056 BFGS: 94 16:26:56 -39.511986 0.5306 BFGS: 95 16:26:56 -39.548005 0.4508 BFGS: 96 16:26:56 -39.579881 0.3685 BFGS: 97 16:26:56 -39.608362 0.3341 BFGS: 98 16:26:56 -39.634120 0.3274 BFGS: 99 16:26:56 -39.657749 0.3845 BFGS: 100 16:26:56 -39.680019 0.5149 BFGS: 101 16:26:56 -39.702162 0.6361 BFGS: 102 16:26:56 -39.724474 0.7710 BFGS: 103 16:26:56 -39.746381 0.9377 BFGS: 104 16:26:56 -39.764492 1.1407 BFGS: 105 16:26:56 -39.788459 1.3064 BFGS: 106 16:26:56 -39.824835 1.4426 BFGS: 107 16:26:56 -39.877237 1.5052 BFGS: 108 16:26:56 -39.905563 1.6781 BFGS: 109 16:26:56 -39.944485 1.0227 BFGS: 110 16:26:56 -40.008925 0.6578 BFGS: 111 16:26:56 -40.112951 1.7481 BFGS: 112 16:26:56 -40.203709 2.6847 BFGS: 113 16:26:56 -40.280957 3.3921 BFGS: 114 16:26:56 -40.333308 2.7972 BFGS: 115 16:26:56 -40.408028 1.1743 BFGS: 116 16:26:56 -40.416158 1.1595 BFGS: 117 16:26:56 -40.418635 1.1447 BFGS: 118 16:26:56 -40.424055 1.1434 BFGS: 119 16:26:56 -40.448397 1.1003 BFGS: 120 16:26:56 -40.472022 1.0461 BFGS: 121 16:26:56 -40.495043 0.9875 BFGS: 122 16:26:56 -40.516925 0.9278 BFGS: 123 16:26:56 -40.537691 0.8678 BFGS: 124 16:26:56 -40.552690 0.8102 BFGS: 125 16:26:56 -40.560393 0.8046 BFGS: 126 16:26:56 -40.587310 0.7766 BFGS: 127 16:26:56 -40.601510 1.3800 BFGS: 128 16:26:56 -40.614442 1.7137 BFGS: 129 16:26:56 -40.627936 1.9150 BFGS: 130 16:26:56 -40.642233 2.0475 BFGS: 131 16:26:56 -40.656956 2.1350 BFGS: 132 16:26:56 -40.671522 2.1826 BFGS: 133 16:26:57 -40.685052 2.1898 BFGS: 134 16:26:57 -40.696873 2.1621 BFGS: 135 16:26:57 -40.708018 2.1224 BFGS: 136 16:26:57 -40.721300 2.0905 BFGS: 137 16:26:57 -40.738296 2.0879 BFGS: 138 16:26:57 -40.757133 2.0464 BFGS: 139 16:26:57 -40.776298 1.9625 BFGS: 140 16:26:57 -40.795029 1.8299 BFGS: 141 16:26:57 -40.812652 1.6421 BFGS: 142 16:26:57 -40.828511 1.3971 BFGS: 143 16:26:57 -40.842052 1.1004 BFGS: 144 16:26:57 -40.852947 0.7664 BFGS: 145 16:26:57 -40.861172 0.4180 BFGS: 146 16:26:57 -40.866997 0.2840 BFGS: 147 16:26:57 -40.871159 0.3093 BFGS: 148 16:26:57 -40.874624 0.3356 BFGS: 149 16:26:57 -40.877736 0.3610 BFGS: 150 16:26:57 -40.880642 0.3850 BFGS: 151 16:26:57 -40.883427 0.4072 BFGS: 152 16:26:57 -40.886141 0.4276 BFGS: 153 16:26:57 -40.888819 0.4457 BFGS: 154 16:26:57 -40.891482 0.4617 BFGS: 155 16:26:57 -40.894145 0.4754 BFGS: 156 16:26:57 -40.896817 0.4869 BFGS: 157 16:26:57 -40.899504 0.4963 BFGS: 158 16:26:57 -40.902207 0.5036 BFGS: 159 16:26:57 -40.904929 0.5089 BFGS: 160 16:26:57 -40.907667 0.5123 BFGS: 161 16:26:57 -40.910419 0.5139 BFGS: 162 16:26:57 -40.913183 0.5138 BFGS: 163 16:26:57 -40.915955 0.5120 BFGS: 164 16:26:57 -40.918729 0.5086 BFGS: 165 16:26:57 -40.921501 0.5037 BFGS: 166 16:26:57 -40.924265 0.4974 BFGS: 167 16:26:57 -40.927017 0.4897 BFGS: 168 16:26:57 -40.929750 0.4806 BFGS: 169 16:26:57 -40.932458 0.4703 BFGS: 170 16:26:57 -40.935134 0.4586 BFGS: 171 16:26:57 -40.937773 0.4458 BFGS: 172 16:26:57 -40.940366 0.4318 BFGS: 173 16:26:57 -40.942907 0.4167 BFGS: 174 16:26:57 -40.945388 0.4005 BFGS: 175 16:26:57 -40.947802 0.3831 BFGS: 176 16:26:57 -40.950139 0.3648 BFGS: 177 16:26:57 -40.952309 0.3454 BFGS: 178 16:26:57 -40.952753 0.3110 BFGS: 179 16:26:57 -40.956521 0.2589 BFGS: 180 16:26:57 -40.959008 0.3201 BFGS: 181 16:26:57 -40.960509 0.3142 BFGS: 182 16:26:57 -40.961921 0.1835 BFGS: 183 16:26:57 -40.962343 0.0461 BFGS: 184 16:26:57 -40.962381 0.0069 BFGS: 185 16:26:57 -40.962383 0.0068 BFGS: 186 16:26:57 -40.962383 0.0068 BFGS: 187 16:26:57 -40.962383 0.0067 BFGS: 188 16:26:57 -40.962383 0.0067 BFGS: 189 16:26:57 -40.962384 0.0065 BFGS: 190 16:26:57 -40.962386 0.0075 BFGS: 191 16:26:57 -40.962390 0.0091 BFGS: 192 16:26:57 -40.962400 0.0115 BFGS: 193 16:26:57 -40.962427 0.0149 BFGS: 194 16:26:57 -40.962495 0.0195 BFGS: 195 16:26:57 -40.962657 0.0244 BFGS: 196 16:26:57 -40.962827 0.0262 BFGS: 197 16:26:57 -40.963004 0.0267 BFGS: 198 16:26:57 -40.963184 0.0269 BFGS: 199 16:26:57 -40.941025 1.4837 BFGS: 200 16:26:57 -40.963286 0.0182 BFGS: 201 16:26:57 -40.963380 0.0230 BFGS: 202 16:26:57 -40.963972 0.0140 BFGS: 203 16:26:57 -40.963970 0.0145 BFGS: 204 16:26:57 -40.964012 0.0065 BFGS: 205 16:26:57 -40.964015 0.0070 BFGS: 206 16:26:57 -40.964018 0.0071 BFGS: 207 16:26:57 -40.964043 0.0246 BFGS: 208 16:26:57 -40.964084 0.0478 BFGS: 209 16:26:57 -40.940223 1.5139 BFGS: 210 16:26:57 -40.964100 0.0376 BFGS: 211 16:26:57 -40.964112 0.0267 BFGS: 212 16:26:57 -40.964127 0.0068 BFGS: 213 16:26:57 -40.964128 0.0068 BFGS: 214 16:26:57 -40.964147 0.0190 BFGS: 215 16:26:57 -40.962793 0.4436 BFGS: 216 16:26:57 -40.964152 0.0122 BFGS: 217 16:26:57 -40.964155 0.0082 BFGS: 218 16:26:57 -40.964160 0.0070 BFGS: 219 16:26:57 -40.964161 0.0071 BFGS: 220 16:26:57 -40.963479 0.3178 BFGS: 221 16:26:57 -40.964162 0.0070 BFGS: 222 16:26:57 -40.964163 0.0069 BFGS: 223 16:26:57 -40.964115 0.0894 BFGS: 224 16:26:57 -40.964164 0.0069 BFGS: 225 16:26:57 -40.964165 0.0068 BFGS: 226 16:26:57 -40.963585 0.2948 BFGS: 227 16:26:57 -40.964166 0.0068 BFGS: 228 16:26:57 -40.964166 0.0068 BFGS: 229 16:26:57 -40.935165 1.6212 BFGS: 230 16:26:57 -40.964167 0.0068 BFGS: 231 16:26:57 -40.964168 0.0068 BFGS: 232 16:26:57 -40.955524 1.0225 BFGS: 233 16:26:57 -40.964168 0.0068 BFGS: 234 16:26:57 -40.964169 0.0027 BFGS: 235 16:26:57 -40.964169 0.0029 BFGS: 236 16:26:57 -40.964169 0.0004 BFGS: 237 16:26:57 -40.964169 0.0003 BFGS: 238 16:26:57 -40.964169 0.0000 BFGS: 239 16:26:57 -40.964169 0.0000 BFGS: 240 16:26:57 -40.964169 0.0000 BFGS: 241 16:26:57 -40.964169 0.0000 BFGS: 242 16:26:57 -40.964169 0.0000 BFGS: 243 16:26:57 -40.964169 0.0000 BFGS: 244 16:26:57 -40.964169 0.0000 BFGS: 245 16:26:57 -40.964169 0.0000 BFGS: 246 16:26:57 -40.964169 0.0000 BFGS: 247 16:26:57 -40.964169 0.0000 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