element(s): ['Mg', 'O'] AFLOW prototype label: AB_hP24_194_ab2f_e2f Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'z6', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0015', '9.9327003', '0.37624143', '0.16498622', '0.58251967', '0.041267423', '0.79389808'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.25 ] [0.33333333 0.66666667 0.16498622] [0.33333333 0.66666667 0.58251967] [0. 0. 0.37624143] [0.33333333 0.66666667 0.04126742] [0.33333333 0.66666667 0.79389808]] spacegroup = 194 cell = [[3.0015, 0, 0], [-1.50075, 2.599375249459, 0], [0, 0, 29.813]] ========================================= Step Time Energy fmax BFGS: 0 15:29:52 -62.097931 2.4228 BFGS: 1 15:29:52 -62.353459 2.4000 BFGS: 2 15:29:53 -62.714737 2.3638 BFGS: 3 15:29:53 -63.067576 2.3245 BFGS: 4 15:29:53 -63.412080 2.2820 BFGS: 5 15:29:53 -63.748138 2.2365 BFGS: 6 15:29:53 -64.075494 2.1875 BFGS: 7 15:29:53 -64.393855 2.1352 BFGS: 8 15:29:53 -64.702886 2.0796 BFGS: 9 15:29:53 -65.002235 2.0205 BFGS: 10 15:29:54 -65.291531 1.9577 BFGS: 11 15:29:54 -65.570382 1.8911 BFGS: 12 15:29:54 -65.838381 1.8208 BFGS: 13 15:29:54 -66.095109 1.7465 BFGS: 14 15:29:54 -66.340122 1.6680 BFGS: 15 15:29:54 -66.572930 1.5853 BFGS: 16 15:29:54 -66.793021 1.4982 BFGS: 17 15:29:54 -66.999854 1.4065 BFGS: 18 15:29:55 -67.192900 1.3104 BFGS: 19 15:29:55 -67.372255 1.2101 BFGS: 20 15:29:55 -67.537211 1.1036 BFGS: 21 15:29:55 -67.686398 0.9944 BFGS: 22 15:29:55 -67.819005 0.8802 BFGS: 23 15:29:55 -67.934640 0.7629 BFGS: 24 15:29:55 -68.032235 0.6374 BFGS: 25 15:29:55 -68.110849 0.5036 BFGS: 26 15:29:56 -68.169548 0.3642 BFGS: 27 15:29:56 -68.207475 0.2188 BFGS: 28 15:29:56 -68.223795 0.0681 BFGS: 29 15:29:56 -68.224621 0.0336 BFGS: 30 15:29:56 -68.224839 0.0334 BFGS: 31 15:29:56 -68.225265 0.0344 BFGS: 32 15:29:56 -68.225358 0.0397 BFGS: 33 15:29:57 -68.225568 0.0504 BFGS: 34 15:29:57 -68.225959 0.0644 BFGS: 35 15:29:57 -68.226921 0.0882 BFGS: 36 15:29:57 -68.228804 0.1195 BFGS: 37 15:29:57 -68.230926 0.1401 BFGS: 38 15:29:57 -68.233176 0.1551 BFGS: 39 15:29:57 -68.235554 0.1691 BFGS: 40 15:29:58 -68.238039 0.1838 BFGS: 41 15:29:58 -68.240922 0.1989 BFGS: 42 15:29:58 -68.244515 0.2138 BFGS: 43 15:29:58 -68.249047 0.2285 BFGS: 44 15:29:58 -68.254686 0.2435 BFGS: 45 15:29:58 -68.261567 0.2589 BFGS: 46 15:29:58 -68.269788 0.2748 BFGS: 47 15:29:58 -68.279425 0.2916 BFGS: 48 15:29:58 -68.290715 0.3226 BFGS: 49 15:29:59 -68.304304 0.3360 BFGS: 50 15:29:59 -68.319441 0.3516 BFGS: 51 15:29:59 -68.336130 0.3684 BFGS: 52 15:29:59 -68.354379 0.3859 BFGS: 53 15:29:59 -68.374402 0.4034 BFGS: 54 15:29:59 -68.396679 0.4246 BFGS: 55 15:29:59 -68.420529 0.4453 BFGS: 56 15:29:59 -68.446050 0.4657 BFGS: 57 15:30:00 -68.473130 0.4857 BFGS: 58 15:30:00 -68.501884 0.5059 BFGS: 59 15:30:00 -68.532492 0.5286 BFGS: 60 15:30:00 -68.564787 0.5489 BFGS: 61 15:30:00 -68.599085 0.5706 BFGS: 62 15:30:00 -68.635410 0.5933 BFGS: 63 15:30:00 -68.673874 0.6167 BFGS: 64 15:30:00 -68.714613 0.6412 BFGS: 65 15:30:01 -68.757795 0.6670 BFGS: 66 15:30:01 -68.803636 0.6943 BFGS: 67 15:30:01 -68.852412 0.7233 BFGS: 68 15:30:01 -68.904483 0.7544 BFGS: 69 15:30:01 -68.960323 0.7880 BFGS: 70 15:30:01 -69.020585 0.8248 BFGS: 71 15:30:01 -69.086154 0.8662 BFGS: 72 15:30:02 -69.158284 0.9115 BFGS: 73 15:30:02 -69.239007 0.9636 BFGS: 74 15:30:02 -69.331281 1.0242 BFGS: 75 15:30:02 -69.440156 1.0966 BFGS: 76 15:30:02 -69.574471 1.1854 BFGS: 77 15:30:02 -69.750780 1.3127 BFGS: 78 15:30:02 -69.998587 1.4815 BFGS: 79 15:30:02 -70.367053 1.9988 BFGS: 80 15:30:02 -70.900516 2.3442 BFGS: 81 15:30:02 -71.462231 1.6831 BFGS: 82 15:30:02 -71.673336 1.7203 BFGS: 83 15:30:03 -71.847621 1.6143 BFGS: 84 15:30:03 -72.043736 1.4978 BFGS: 85 15:30:03 -72.258131 1.4963 BFGS: 86 15:30:03 -72.441732 1.5205 BFGS: 87 15:30:03 -72.606646 1.5340 BFGS: 88 15:30:03 -72.760148 1.5416 BFGS: 89 15:30:03 -72.905963 1.5453 BFGS: 90 15:30:03 -73.046215 1.5463 BFGS: 91 15:30:03 -73.182224 1.5452 BFGS: 92 15:30:03 -73.314807 1.5428 BFGS: 93 15:30:03 -73.445082 1.5537 BFGS: 94 15:30:04 -73.570311 1.5487 BFGS: 95 15:30:04 -73.694893 1.5435 BFGS: 96 15:30:04 -73.818557 1.5406 BFGS: 97 15:30:04 -73.941173 1.5376 BFGS: 98 15:30:04 -74.062700 1.5343 BFGS: 99 15:30:04 -74.183218 1.5333 BFGS: 100 15:30:04 -74.302481 1.5294 BFGS: 101 15:30:05 -74.420921 1.5262 BFGS: 102 15:30:05 -74.538378 1.5225 BFGS: 103 15:30:05 -74.655068 1.5228 BFGS: 104 15:30:05 -74.770312 1.5179 BFGS: 105 15:30:05 -74.885264 1.5146 BFGS: 106 15:30:05 -74.999468 1.5112 BFGS: 107 15:30:05 -75.113045 1.5076 BFGS: 108 15:30:05 -75.226031 1.5047 BFGS: 109 15:30:06 -75.338357 1.5013 BFGS: 110 15:30:06 -75.450186 1.4982 BFGS: 111 15:30:06 -75.561540 1.4952 BFGS: 112 15:30:06 -75.672483 1.4947 BFGS: 113 15:30:06 -75.782713 1.4920 BFGS: 114 15:30:06 -75.892690 1.4915 BFGS: 115 15:30:06 -76.001990 1.4886 BFGS: 116 15:30:06 -76.111277 1.4886 BFGS: 117 15:30:06 -76.220021 1.4859 BFGS: 118 15:30:06 -76.328804 1.4846 BFGS: 119 15:30:06 -76.437392 1.4861 BFGS: 120 15:30:06 -76.545646 1.4846 BFGS: 121 15:30:06 -76.653874 1.4838 BFGS: 122 15:30:06 -76.761957 1.4831 BFGS: 123 15:30:07 -76.869962 1.4827 BFGS: 124 15:30:07 -76.977872 1.4825 BFGS: 125 15:30:07 -77.085723 1.4827 BFGS: 126 15:30:07 -77.193538 1.4834 BFGS: 127 15:30:07 -77.301300 1.4839 BFGS: 128 15:30:07 -77.409098 1.4848 BFGS: 129 15:30:07 -77.516924 1.4859 BFGS: 130 15:30:07 -77.624817 1.4872 BFGS: 131 15:30:07 -77.732783 1.4886 BFGS: 132 15:30:07 -77.840955 1.4907 BFGS: 133 15:30:07 -77.949374 1.4933 BFGS: 134 15:30:08 -78.058094 1.4964 BFGS: 135 15:30:08 -78.167131 1.4997 BFGS: 136 15:30:08 -78.276539 1.5034 BFGS: 137 15:30:08 -78.386344 1.5076 BFGS: 138 15:30:08 -78.496573 1.5122 BFGS: 139 15:30:08 -78.607253 1.5172 BFGS: 140 15:30:08 -78.718408 1.5227 BFGS: 141 15:30:08 -78.830086 1.5291 BFGS: 142 15:30:09 -78.942274 1.5354 BFGS: 143 15:30:09 -79.055008 1.5421 BFGS: 144 15:30:09 -79.168351 1.5512 BFGS: 145 15:30:09 -79.282380 1.5587 BFGS: 146 15:30:09 -79.396994 1.5665 BFGS: 147 15:30:09 -79.512259 1.5746 BFGS: 148 15:30:09 -79.628183 1.5832 BFGS: 149 15:30:09 -79.744984 1.5922 BFGS: 150 15:30:10 -79.862374 1.6012 BFGS: 151 15:30:10 -79.980469 1.6106 BFGS: 152 15:30:10 -80.099468 1.6204 BFGS: 153 15:30:10 -80.219149 1.6300 BFGS: 154 15:30:10 -80.339963 1.6412 BFGS: 155 15:30:10 -80.461593 1.6536 BFGS: 156 15:30:11 -80.583838 1.6644 BFGS: 157 15:30:11 -80.706819 1.6766 BFGS: 158 15:30:11 -80.830919 1.6876 BFGS: 159 15:30:11 -80.955712 1.7013 BFGS: 160 15:30:11 -81.081366 1.7119 BFGS: 161 15:30:12 -81.207787 1.7248 BFGS: 162 15:30:12 -81.334840 1.7346 BFGS: 163 15:30:12 -81.462811 1.7448 BFGS: 164 15:30:12 -81.591703 1.7540 BFGS: 165 15:30:13 -81.721455 1.7654 BFGS: 166 15:30:13 -81.851988 1.7740 BFGS: 167 15:30:13 -81.983326 1.7821 BFGS: 168 15:30:13 -82.115515 1.7893 BFGS: 169 15:30:14 -82.248463 1.7958 BFGS: 170 15:30:14 -82.382146 1.8015 BFGS: 171 15:30:14 -82.516557 1.8072 BFGS: 172 15:30:14 -82.651622 1.8110 BFGS: 173 15:30:15 -82.787314 1.8137 BFGS: 174 15:30:15 -82.923604 1.8153 BFGS: 175 15:30:15 -83.060451 1.8156 BFGS: 176 15:30:15 -83.197833 1.8144 BFGS: 177 15:30:16 -83.335725 1.8204 BFGS: 178 15:30:16 -83.472335 1.8140 BFGS: 179 15:30:16 -83.610451 1.8079 BFGS: 180 15:30:16 -83.749503 1.8006 BFGS: 181 15:30:17 -83.889336 1.7931 BFGS: 182 15:30:17 -84.029636 1.7830 BFGS: 183 15:30:17 -84.170528 1.7733 BFGS: 184 15:30:17 -84.311573 1.7600 BFGS: 185 15:30:17 -84.453093 1.7481 BFGS: 186 15:30:18 -84.594607 1.7306 BFGS: 187 15:30:18 -84.736493 1.7128 BFGS: 188 15:30:18 -84.878553 1.7157 BFGS: 189 15:30:18 -85.017398 1.6832 BFGS: 190 15:30:18 -85.158628 1.6597 BFGS: 191 15:30:18 -85.299857 1.6327 BFGS: 192 15:30:18 -85.441111 1.6048 BFGS: 193 15:30:18 -85.582029 1.5751 BFGS: 194 15:30:18 -85.722450 1.5438 BFGS: 195 15:30:18 -85.862208 1.5108 BFGS: 196 15:30:19 -86.001180 1.4763 BFGS: 197 15:30:19 -86.139316 1.4455 BFGS: 198 15:30:19 -86.275866 1.4059 BFGS: 199 15:30:19 -86.411843 1.3674 BFGS: 200 15:30:19 -86.546660 1.3269 BFGS: 201 15:30:19 -86.680389 1.2878 BFGS: 202 15:30:19 -86.812455 1.2443 BFGS: 203 15:30:19 -86.943488 1.2009 BFGS: 204 15:30:19 -87.073194 1.1567 BFGS: 205 15:30:19 -87.201821 1.1237 BFGS: 206 15:30:19 -87.328456 1.0826 BFGS: 207 15:30:20 -87.453775 1.0329 BFGS: 208 15:30:20 -87.578505 0.9858 BFGS: 209 15:30:20 -87.702062 0.9414 BFGS: 210 15:30:20 -87.823819 0.8925 BFGS: 211 15:30:20 -87.944442 0.8566 BFGS: 212 15:30:20 -88.063943 0.8788 BFGS: 213 15:30:20 -88.183342 0.8903 BFGS: 214 15:30:20 -88.300537 0.8999 BFGS: 215 15:30:20 -88.415419 0.9076 BFGS: 216 15:30:20 -88.529247 0.9119 BFGS: 217 15:30:20 -88.641376 0.9129 BFGS: 218 15:30:21 -88.751608 0.9101 BFGS: 219 15:30:21 -88.859681 0.9028 BFGS: 220 15:30:21 -88.965222 0.8904 BFGS: 221 15:30:21 -89.067889 0.8721 BFGS: 222 15:30:21 -89.167273 0.8480 BFGS: 223 15:30:21 -89.261983 0.8755 BFGS: 224 15:30:21 -89.352251 0.8984 BFGS: 225 15:30:21 -89.436571 0.9139 BFGS: 226 15:30:21 -89.514276 0.9175 BFGS: 227 15:30:21 -89.586053 0.8975 BFGS: 228 15:30:21 -89.661179 0.8144 BFGS: 229 15:30:22 -89.743682 0.6958 BFGS: 230 15:30:22 -89.889082 0.6795 BFGS: 231 15:30:22 -89.983839 0.5621 BFGS: 232 15:30:22 -90.053301 0.4125 BFGS: 233 15:30:22 -90.103517 0.3183 BFGS: 234 15:30:22 -90.137717 0.2428 BFGS: 235 15:30:22 -90.158520 0.1635 BFGS: 236 15:30:22 -90.168626 0.1344 BFGS: 237 15:30:23 -90.171615 0.1102 BFGS: 238 15:30:23 -90.174244 0.0787 BFGS: 239 15:30:23 -90.175358 0.0290 BFGS: 240 15:30:23 -90.175566 0.0180 BFGS: 241 15:30:23 -90.175613 0.0146 BFGS: 242 15:30:23 -90.175668 0.0118 BFGS: 243 15:30:23 -90.175724 0.0117 BFGS: 244 15:30:23 -90.175751 0.0058 BFGS: 245 15:30:23 -90.175756 0.0013 BFGS: 246 15:30:23 -90.175756 0.0009 BFGS: 247 15:30:23 -90.175756 0.0008 BFGS: 248 15:30:23 -90.175757 0.0004 BFGS: 249 15:30:24 -90.175757 0.0002 BFGS: 250 15:30:24 -90.175757 0.0000 BFGS: 251 15:30:24 -90.175757 0.0000 BFGS: 252 15:30:24 -90.175757 0.0000 BFGS: 253 15:30:24 -90.175757 0.0000 BFGS: 254 15:30:24 -90.175757 0.0000 BFGS: 255 15:30:24 -90.175757 0.0000 Minimization converged after 255 steps. Maximum force component: 1.0628959584974154e-08 eV/Angstrom Maximum stress component: 4.930341322037819e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.37327972e-30 1.50783937e-29 5.00000000e-01] [3.18663986e-30 7.53919687e-30 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 1.68099732e-01] [6.66666667e-01 3.33333333e-01 6.68099732e-01] [6.66666667e-01 3.33333333e-01 8.31900268e-01] [3.33333333e-01 6.66666667e-01 3.31900268e-01] [3.33333333e-01 6.66666667e-01 5.83932530e-01] [6.66666667e-01 3.33333333e-01 8.39325296e-02] [6.66666667e-01 3.33333333e-01 4.16067470e-01] [3.33333333e-01 6.66666667e-01 9.16067470e-01] [0.00000000e+00 0.00000000e+00 3.74813412e-01] [0.00000000e+00 0.00000000e+00 8.74813412e-01] [0.00000000e+00 0.00000000e+00 6.25186588e-01] [0.00000000e+00 0.00000000e+00 1.25186588e-01] [3.33333333e-01 6.66666667e-01 4.21420153e-02] [6.66666667e-01 3.33333333e-01 5.42142015e-01] [6.66666667e-01 3.33333333e-01 9.57857985e-01] [3.33333333e-01 6.66666667e-01 4.57857985e-01] [3.33333333e-01 6.66666667e-01 7.90297827e-01] [6.66666667e-01 3.33333333e-01 2.90297827e-01] [6.66666667e-01 3.33333333e-01 2.09702173e-01] [3.33333333e-01 6.66666667e-01 7.09702173e-01]] cellpar = Cell([[3.383005852802158, 5.851936094745905e-17, 4.556927671210296e-16], [-1.691502926401079, 2.929769009678107, 6.943936323524398e-15], [3.850280466883249e-15, 8.447220755992195e-14, 16.399974155339898]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.78046981e-25 -6.10015600e-24 -1.18432357e-09] [-2.78050539e-25 -6.10015292e-24 -1.18432357e-09] [ 2.78046981e-25 6.10015600e-24 1.18432357e-09] [ 2.78051429e-25 6.10015138e-24 1.18432357e-09] [ 2.49540590e-24 5.47471399e-23 1.06289596e-08] [ 2.49539020e-24 5.47471394e-23 1.06289596e-08] [-2.49540489e-24 -5.47471355e-23 -1.06289596e-08] [-2.49539344e-24 -5.47471461e-23 -1.06289596e-08] [ 5.36188691e-26 1.17637648e-24 2.28389247e-10] [ 5.36195362e-26 1.17637648e-24 2.28389247e-10] [-5.36206482e-26 -1.17637494e-24 -2.28389247e-10] [-5.36194250e-26 -1.17637590e-24 -2.28389247e-10] [ 2.13418751e-25 4.68223095e-24 9.09038423e-10] [ 2.13417083e-25 4.68223230e-24 9.09038423e-10] [-2.13419085e-25 -4.68223037e-24 -9.09038423e-10] [-2.13416861e-25 -4.68223268e-24 -9.09038423e-10] [-1.03529265e-25 -2.27143401e-24 -4.40990115e-10] [-1.03527819e-25 -2.27143343e-24 -4.40990115e-10] [ 1.03535492e-25 2.27142939e-24 4.40990115e-10] [ 1.03539050e-25 2.27142939e-24 4.40990115e-10]] stress = [ 4.93034132e-10 4.93034132e-10 7.97627365e-11 -2.80422866e-24 -6.15034474e-27 7.29619587e-25] energy per atom = -3.757323192915457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0