element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oP20_60_d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0891', '0.68373983', '0.70309348', '0.95034198', '0.8903722', '0.24783707', '0.030580298', '0.15406758', '0.39315918', '0.10216084'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O'] representative atom coordinates = [[0.8903722 0.24783707 0.0305803 ] [0. 0.95034198 0.25 ] [0.15406758 0.39315918 0.10216084]] spacegroup = 60 cell = [[7.0891, 0, 0], [0, 4.8471, 0], [0, 0, 4.9843]] ========================================= Step Time Energy fmax BFGS: 0 17:33:57 -638.975665 1.180920 BFGS: 1 17:33:57 -639.189689 0.634344 BFGS: 2 17:33:57 -639.288508 0.556677 BFGS: 3 17:33:58 -639.332898 0.486904 BFGS: 4 17:33:58 -639.373716 0.386665 BFGS: 5 17:33:58 -639.395738 0.321745 BFGS: 6 17:33:58 -639.418580 0.249983 BFGS: 7 17:33:58 -639.435121 0.191534 BFGS: 8 17:33:58 -639.445822 0.147174 BFGS: 9 17:33:58 -639.450243 0.114308 BFGS: 10 17:33:58 -639.452029 0.096287 BFGS: 11 17:33:58 -639.452881 0.078732 BFGS: 12 17:33:59 -639.453977 0.066819 BFGS: 13 17:33:59 -639.454927 0.048036 BFGS: 14 17:33:59 -639.455466 0.049685 BFGS: 15 17:33:59 -639.455984 0.047640 BFGS: 16 17:33:59 -639.456097 0.043442 BFGS: 17 17:33:59 -639.456166 0.036954 BFGS: 18 17:33:59 -639.456398 0.027611 BFGS: 19 17:34:00 -639.456508 0.019930 BFGS: 20 17:34:00 -639.456461 0.016861 BFGS: 21 17:34:00 -639.456665 0.022213 BFGS: 22 17:34:00 -639.456805 0.031920 BFGS: 23 17:34:00 -639.457855 0.047432 BFGS: 24 17:34:01 -639.459375 0.095535 BFGS: 25 17:34:01 -639.461188 0.132621 BFGS: 26 17:34:01 -639.464525 0.157318 BFGS: 27 17:34:01 -639.469979 0.169494 BFGS: 28 17:34:01 -639.478413 0.172417 BFGS: 29 17:34:01 -639.490264 0.169114 BFGS: 30 17:34:02 -639.506014 0.161902 BFGS: 31 17:34:02 -639.524550 0.166364 BFGS: 32 17:34:02 -639.549241 0.210274 BFGS: 33 17:34:02 -639.578471 0.257958 BFGS: 34 17:34:02 -639.613085 0.308211 BFGS: 35 17:34:02 -639.652704 0.359994 BFGS: 36 17:34:03 -639.696491 0.412382 BFGS: 37 17:34:03 -639.745982 0.464214 BFGS: 38 17:34:03 -639.799854 0.514554 BFGS: 39 17:34:03 -639.857810 0.562607 BFGS: 40 17:34:03 -639.918927 0.607546 BFGS: 41 17:34:03 -639.983230 0.648884 BFGS: 42 17:34:04 -640.050558 0.686070 BFGS: 43 17:34:04 -640.120012 0.718595 BFGS: 44 17:34:04 -640.190641 0.746314 BFGS: 45 17:34:04 -640.262138 0.768944 BFGS: 46 17:34:04 -640.333661 0.786465 BFGS: 47 17:34:04 -640.403385 0.798737 BFGS: 48 17:34:05 -640.473469 0.805658 BFGS: 49 17:34:05 -640.541956 0.807916 BFGS: 50 17:34:05 -640.608076 0.805721 BFGS: 51 17:34:05 -640.672221 0.799333 BFGS: 52 17:34:05 -640.734815 0.789026 BFGS: 53 17:34:05 -640.794089 0.775171 BFGS: 54 17:34:06 -640.850782 0.758067 BFGS: 55 17:34:06 -640.903595 0.738086 BFGS: 56 17:34:06 -640.953760 0.715559 BFGS: 57 17:34:06 -641.001757 0.690709 BFGS: 58 17:34:06 -641.046795 0.664037 BFGS: 59 17:34:06 -641.088799 0.635696 BFGS: 60 17:34:07 -641.128028 0.606003 BFGS: 61 17:34:07 -641.164518 0.575293 BFGS: 62 17:34:07 -641.198341 0.543650 BFGS: 63 17:34:07 -641.229745 0.511313 BFGS: 64 17:34:07 -641.258818 0.478438 BFGS: 65 17:34:07 -641.285500 0.445317 BFGS: 66 17:34:08 -641.309351 0.411930 BFGS: 67 17:34:08 -641.331633 0.378479 BFGS: 68 17:34:08 -641.351997 0.345023 BFGS: 69 17:34:08 -641.370159 0.311680 BFGS: 70 17:34:08 -641.386725 0.278418 BFGS: 71 17:34:09 -641.401331 0.245317 BFGS: 72 17:34:09 -641.414315 0.212500 BFGS: 73 17:34:09 -641.425408 0.179988 BFGS: 74 17:34:09 -641.434954 0.147721 BFGS: 75 17:34:09 -641.442787 0.125146 BFGS: 76 17:34:09 -641.448926 0.118344 BFGS: 77 17:34:10 -641.453833 0.108670 BFGS: 78 17:34:10 -641.456821 0.095107 BFGS: 79 17:34:10 -641.458397 0.074253 BFGS: 80 17:34:10 -641.458729 0.060754 BFGS: 81 17:34:10 -641.459509 0.027725 BFGS: 82 17:34:10 -641.460079 0.021497 BFGS: 83 17:34:11 -641.460205 0.018254 BFGS: 84 17:34:11 -641.460235 0.017735 BFGS: 85 17:34:11 -641.460199 0.015900 BFGS: 86 17:34:11 -641.460211 0.013631 BFGS: 87 17:34:11 -641.460272 0.006485 BFGS: 88 17:34:11 -641.460348 0.005450 BFGS: 89 17:34:12 -641.460379 0.002899 BFGS: 90 17:34:12 -641.460378 0.001590 BFGS: 91 17:34:12 -641.460382 0.001158 BFGS: 92 17:34:12 -641.460384 0.000632 BFGS: 93 17:34:12 -641.460380 0.000336 BFGS: 94 17:34:12 -641.460374 0.000149 BFGS: 95 17:34:13 -641.460374 0.000034 BFGS: 96 17:34:13 -641.460360 0.000010 BFGS: 97 17:34:13 -641.460382 0.000003 BFGS: 98 17:34:13 -641.460381 0.000001 BFGS: 99 17:34:13 -641.460421 0.000079 BFGS: 100 17:34:13 -641.460383 0.000071 BFGS: 101 17:34:14 -641.460379 0.000037 BFGS: 102 17:34:14 -641.460386 0.000004 BFGS: 103 17:34:14 -641.460362 0.000002 BFGS: 104 17:34:14 -641.460384 0.000001 BFGS: 105 17:34:14 -641.460429 0.000079 BFGS: 106 17:34:14 -641.460380 0.000008 BFGS: 107 17:34:15 -641.460373 0.000002 BFGS: 108 17:34:15 -641.460384 0.000003 BFGS: 109 17:34:15 -641.460387 0.000001 BFGS: 110 17:34:15 -641.460380 0.000001 BFGS: 111 17:34:15 -641.460421 0.000078 BFGS: 112 17:34:15 -641.460360 0.000810 BFGS: 113 17:34:16 -641.460379 0.000001 BFGS: 114 17:34:16 -641.460378 0.000001 BFGS: 115 17:34:16 -641.460409 0.000079 BFGS: 116 17:34:16 -641.460383 0.000001 BFGS: 117 17:34:16 -641.460372 0.000001 BFGS: 118 17:34:17 -641.460387 0.000001 BFGS: 119 17:34:17 -641.460380 0.000003 BFGS: 120 17:34:17 -641.460382 0.000002 BFGS: 121 17:34:17 -641.460378 0.000052 BFGS: 122 17:34:17 -641.460374 0.000002 BFGS: 123 17:34:17 -641.460361 0.000001 BFGS: 124 17:34:18 -641.460414 0.000078 BFGS: 125 17:34:18 -641.460388 0.000003 BFGS: 126 17:34:18 -641.460374 0.000001 BFGS: 127 17:34:18 -641.460375 0.000001 BFGS: 128 17:34:18 -641.460372 0.000001 BFGS: 129 17:34:18 -641.460432 0.000079 BFGS: 130 17:34:19 -641.460386 0.000002 BFGS: 131 17:34:19 -641.460388 0.000001 BFGS: 132 17:34:19 -641.460378 0.000001 BFGS: 133 17:34:19 -641.460371 0.000002 BFGS: 134 17:34:19 -641.460376 0.000001 BFGS: 135 17:34:19 -641.460374 0.000001 BFGS: 136 17:34:20 -641.460380 0.000001 BFGS: 137 17:34:20 -641.460377 0.000001 BFGS: 138 17:34:20 -641.460373 0.000002 BFGS: 139 17:34:20 -641.460382 0.000002 BFGS: 140 17:34:20 -641.460371 0.000002 BFGS: 141 17:34:20 -641.460381 0.000001 BFGS: 142 17:34:21 -641.460374 0.000002 BFGS: 143 17:34:21 -641.460374 0.000001 BFGS: 144 17:34:21 -641.460378 0.000001 BFGS: 145 17:34:21 -641.460390 0.000002 BFGS: 146 17:34:21 -641.460370 0.000003 BFGS: 147 17:34:21 -641.460381 0.000001 BFGS: 148 17:34:21 -641.460422 0.000078 BFGS: 149 17:34:22 -641.460376 0.000001 BFGS: 150 17:34:22 -641.460380 0.000001 BFGS: 151 17:34:22 -641.460382 0.000001 BFGS: 152 17:34:22 -641.460380 0.000001 BFGS: 153 17:34:22 -641.460382 0.000001 BFGS: 154 17:34:22 -641.460426 0.000079 BFGS: 155 17:34:23 -641.460375 0.000001 BFGS: 156 17:34:23 -641.460382 0.000001 BFGS: 157 17:34:23 -641.460383 0.000001 BFGS: 158 17:34:23 -641.460384 0.000001 BFGS: 159 17:34:23 -641.460378 0.000001 BFGS: 160 17:34:23 -641.460384 0.000001 BFGS: 161 17:34:24 -641.460382 0.000001 BFGS: 162 17:34:24 -641.460382 0.000001 BFGS: 163 17:34:24 -641.460380 0.000001 BFGS: 164 17:34:24 -641.460379 0.000001 BFGS: 165 17:34:24 -641.460380 0.000001 BFGS: 166 17:34:24 -641.460380 0.000001 BFGS: 167 17:34:25 -641.460382 0.000001 BFGS: 168 17:34:25 -641.460381 0.000001 BFGS: 169 17:34:25 -641.460382 0.000001 BFGS: 170 17:34:25 -641.460423 0.000078 BFGS: 171 17:34:25 -641.460385 0.000000 BFGS: 172 17:34:25 -641.460421 0.000078 BFGS: 173 17:34:25 -641.460382 0.000001 BFGS: 174 17:34:26 -641.460381 0.000001 BFGS: 175 17:34:26 -641.460423 0.000078 BFGS: 176 17:34:26 -641.460382 0.000001 BFGS: 177 17:34:26 -641.460384 0.000001 BFGS: 178 17:34:26 -641.460380 0.000001 BFGS: 179 17:34:26 -641.460381 0.000001 BFGS: 180 17:34:27 -641.460379 0.000001 BFGS: 181 17:34:27 -641.460381 0.000001 BFGS: 182 17:34:27 -641.460380 0.000001 BFGS: 183 17:34:27 -641.460381 0.000001 BFGS: 184 17:34:27 -641.460379 0.000001 BFGS: 185 17:34:27 -641.460379 0.000001 BFGS: 186 17:34:28 -641.460380 0.000001 BFGS: 187 17:34:28 -641.460378 0.000001 BFGS: 188 17:34:28 -641.460380 0.000001 BFGS: 189 17:34:28 -641.460381 0.000001 BFGS: 190 17:34:28 -641.460422 0.000078 BFGS: 191 17:34:29 -641.460423 0.000078 BFGS: 192 17:34:29 -641.460379 0.000001 BFGS: 193 17:34:29 -641.460383 0.000001 BFGS: 194 17:34:29 -641.460379 0.000001 BFGS: 195 17:34:29 -641.460381 0.000001 BFGS: 196 17:34:29 -641.460379 0.000001 BFGS: 197 17:34:30 -641.460376 0.000001 BFGS: 198 17:34:30 -641.460380 0.000001 BFGS: 199 17:34:30 -641.460381 0.000001 BFGS: 200 17:34:30 -641.460380 0.000001 BFGS: 201 17:34:30 -641.460381 0.000001 BFGS: 202 17:34:30 -641.460380 0.000001 BFGS: 203 17:34:31 -641.460383 0.000001 BFGS: 204 17:34:31 -641.460379 0.000001 BFGS: 205 17:34:31 -641.460381 0.000001 BFGS: 206 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17:34:39 -641.460374 0.000002 BFGS: 257 17:34:40 -641.460419 0.000078 BFGS: 258 17:34:40 -641.460417 0.000078 BFGS: 259 17:34:40 -641.460378 0.000001 BFGS: 260 17:34:40 -641.460417 0.000078 BFGS: 261 17:34:40 -641.460374 0.000001 BFGS: 262 17:34:40 -641.460422 0.000078 BFGS: 263 17:34:41 -641.460373 0.000002 BFGS: 264 17:34:41 -641.460373 0.000002 BFGS: 265 17:34:41 -641.460382 0.000001 BFGS: 266 17:34:41 -641.460370 0.000002 BFGS: 267 17:34:41 -641.460373 0.000002 BFGS: 268 17:34:41 -641.460377 0.000001 BFGS: 269 17:34:42 -641.460376 0.000001 BFGS: 270 17:34:42 -641.460373 0.000002 BFGS: 271 17:34:42 -641.460374 0.000001 BFGS: 272 17:34:42 -641.460375 0.000001 BFGS: 273 17:34:42 -641.460369 0.000002 BFGS: 274 17:34:42 -641.460377 0.000001 BFGS: 275 17:34:43 -641.460375 0.000001 BFGS: 276 17:34:43 -641.460378 0.000001 BFGS: 277 17:34:43 -641.460374 0.000001 BFGS: 278 17:34:43 -641.460373 0.000001 BFGS: 279 17:34:43 -641.460378 0.000001 BFGS: 280 17:34:43 -641.460368 0.000002 BFGS: 281 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9936 17:58:51 -641.460407 0.000069 BFGS: 9937 17:58:51 -641.460362 0.000010 BFGS: 9938 17:58:51 -641.460359 0.000011 BFGS: 9939 17:58:51 -641.460360 0.000011 BFGS: 9940 17:58:51 -641.460358 0.000011 BFGS: 9941 17:58:51 -641.460363 0.000010 BFGS: 9942 17:58:51 -641.460360 0.000011 BFGS: 9943 17:58:52 -641.460365 0.000010 BFGS: 9944 17:58:52 -641.460360 0.000011 BFGS: 9945 17:58:52 -641.460363 0.000010 BFGS: 9946 17:58:52 -641.460360 0.000011 BFGS: 9947 17:58:52 -641.460365 0.000010 BFGS: 9948 17:58:52 -641.460360 0.000011 BFGS: 9949 17:58:52 -641.460363 0.000010 BFGS: 9950 17:58:52 -641.460360 0.000011 BFGS: 9951 17:58:53 -641.460363 0.000010 BFGS: 9952 17:58:53 -641.460360 0.000011 BFGS: 9953 17:58:53 -641.460407 0.000069 BFGS: 9954 17:58:53 -641.460360 0.000011 BFGS: 9955 17:58:53 -641.460365 0.000010 BFGS: 9956 17:58:53 -641.460401 0.000068 BFGS: 9957 17:58:53 -641.460365 0.000010 BFGS: 9958 17:58:53 -641.460360 0.000011 BFGS: 9959 17:58:54 -641.460363 0.000010 BFGS: 9960 17:58:54 -641.460360 0.000011 BFGS: 9961 17:58:54 -641.460407 0.000069 BFGS: 9962 17:58:54 -641.460362 0.000010 BFGS: 9963 17:58:54 -641.460359 0.000011 BFGS: 9964 17:58:54 -641.460403 0.000068 BFGS: 9965 17:58:54 -641.460358 0.000011 BFGS: 9966 17:58:54 -641.460361 0.000011 BFGS: 9967 17:58:55 -641.460360 0.000011 BFGS: 9968 17:58:55 -641.460399 0.000068 BFGS: 9969 17:58:55 -641.460361 0.000011 BFGS: 9970 17:58:55 -641.460358 0.000011 BFGS: 9971 17:58:55 -641.460361 0.000011 BFGS: 9972 17:58:55 -641.460401 0.000068 BFGS: 9973 17:58:55 -641.460365 0.000010 BFGS: 9974 17:58:55 -641.460360 0.000011 BFGS: 9975 17:58:56 -641.460365 0.000010 BFGS: 9976 17:58:56 -641.460360 0.000011 BFGS: 9977 17:58:56 -641.460363 0.000010 BFGS: 9978 17:58:56 -641.460401 0.000068 BFGS: 9979 17:58:56 -641.460365 0.000010 BFGS: 9980 17:58:56 -641.460401 0.000068 BFGS: 9981 17:58:56 -641.460365 0.000010 BFGS: 9982 17:58:56 -641.460362 0.000010 BFGS: 9983 17:58:56 -641.460400 0.000068 BFGS: 9984 17:58:57 -641.460360 0.000011 BFGS: 9985 17:58:57 -641.460358 0.000011 BFGS: 9986 17:58:57 -641.460360 0.000011 BFGS: 9987 17:58:57 -641.460357 0.000011 BFGS: 9988 17:58:57 -641.460360 0.000011 BFGS: 9989 17:58:57 -641.460357 0.000011 BFGS: 9990 17:58:57 -641.460403 0.000068 BFGS: 9991 17:58:58 -641.460357 0.000011 BFGS: 9992 17:58:58 -641.460400 0.000068 BFGS: 9993 17:58:58 -641.460401 0.000068 BFGS: 9994 17:58:58 -641.460358 0.000011 BFGS: 9995 17:58:58 -641.460401 0.000068 BFGS: 9996 17:58:58 -641.460357 0.000011 BFGS: 9997 17:58:58 -641.460360 0.000011 BFGS: 9998 17:58:58 -641.460357 0.000011 BFGS: 9999 17:58:58 -641.460359 0.000011 BFGS: 10000 17:58:59 -641.460357 0.000011 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6152931645275457e-06 eV/Angstrom Maximum stress component: 1.1236944659241433e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.00771506e-01 2.40492320e-01 2.39429466e-10] [5.99228494e-01 2.59507680e-01 5.00000000e-01] [9.92284941e-02 2.40492320e-01 5.00000000e-01] [4.00771506e-01 2.59507680e-01 1.00000000e+00] [9.92284941e-02 7.59507680e-01 1.00000000e+00] [4.00771506e-01 7.40492320e-01 5.00000000e-01] [9.00771506e-01 7.59507680e-01 5.00000000e-01] [5.99228494e-01 7.40492320e-01 2.39429466e-10] [1.25287895e-16 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.25287895e-16 2.65543351e-10 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.55484968e-01 4.01709575e-01 5.99606049e-10] [3.44515032e-01 9.82904251e-02 5.00000001e-01] [8.44515032e-01 4.01709575e-01 4.99999999e-01] [6.55484968e-01 9.82904251e-02 9.99999999e-01] [8.44515032e-01 5.98290425e-01 9.99999999e-01] [6.55484968e-01 9.01709575e-01 4.99999999e-01] [1.55484968e-01 5.98290425e-01 5.00000001e-01] [3.44515032e-01 9.01709575e-01 5.99606049e-10]] cellpar = Cell([[6.633560277591619, -2.2794389134437574e-35, 0.0], [-4.477053522582132e-36, 4.858583778224643, 0.0], [0.0, 0.0, 5.658586561823613]]) forces = [[ 1.15819997e-06 1.58885015e-06 -4.53478259e-08] [-1.15819997e-06 -1.58885015e-06 -4.53478259e-08] [-1.15819997e-06 1.58885015e-06 4.53478259e-08] [ 1.15819997e-06 -1.58885015e-06 4.53478259e-08] [-1.15819997e-06 -1.58885015e-06 4.53478259e-08] [ 1.15819997e-06 1.58885015e-06 4.53478259e-08] [ 1.15819997e-06 -1.58885015e-06 -4.53478259e-08] [-1.15819997e-06 1.58885015e-06 -4.53478259e-08] [-4.31394682e-45 4.68157728e-09 2.99563078e-22] [ 4.31394682e-45 -4.68157728e-09 -2.99563078e-22] [ 4.31394682e-45 -4.68157728e-09 -2.99563078e-22] [ 2.61647818e-30 4.68157728e-09 2.99563078e-22] [ 1.61529316e-06 -3.83904289e-07 -3.51789059e-08] [-1.61529316e-06 3.83904289e-07 -3.51789059e-08] [-1.61529316e-06 -3.83904289e-07 3.51789059e-08] [ 1.61529316e-06 3.83904289e-07 3.51789059e-08] [-1.61529316e-06 3.83904289e-07 3.51789059e-08] [ 1.61529316e-06 -3.83904289e-07 3.51789059e-08] [ 1.61529316e-06 3.83904289e-07 -3.51789059e-08] [-1.61529316e-06 -3.83904289e-07 -3.51789059e-08]] stress = [-1.12369447e-06 -5.28649074e-07 -5.32095523e-07 0.00000000e+00 0.00000000e+00 -7.74131978e-43] energy per atom = -32.07301785165168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_oP20_60_d_cd, while relaxed is A2B3_oI20_72_j_aj. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.