element(s): ['Al'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.233'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_AlO__SM_466046725502_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 3.233]] ========================================= Step Time Energy fmax BFGS: 0 15:07:45 -145.880924 33.669460 BFGS: 1 15:07:45 -142.322887 29.720925 BFGS: 2 15:07:45 -138.934199 26.259597 BFGS: 3 15:07:45 -135.703160 23.217131 BFGS: 4 15:07:45 -132.619000 21.977719 BFGS: 5 15:07:45 -129.672067 19.537599 BFGS: 6 15:07:46 -126.853203 17.372197 BFGS: 7 15:07:46 -124.154007 13.373294 BFGS: 8 15:07:46 -121.567435 11.754068 BFGS: 9 15:07:46 -119.086466 10.315403 BFGS: 10 15:07:46 -116.704745 9.035023 BFGS: 11 15:07:46 -114.416391 7.894001 BFGS: 12 15:07:46 -112.216076 6.875583 BFGS: 13 15:07:46 -110.098783 5.965398 BFGS: 14 15:07:47 -108.059905 5.150934 BFGS: 15 15:07:47 -106.095205 5.024581 BFGS: 16 15:07:47 -104.200615 3.766897 BFGS: 17 15:07:47 -102.372556 2.507833 BFGS: 18 15:07:47 -100.607526 2.000258 BFGS: 19 15:07:47 -98.902306 1.545727 BFGS: 20 15:07:47 -97.254070 1.137957 BFGS: 21 15:07:48 -95.659690 0.772986 BFGS: 22 15:07:48 -94.116755 0.445733 BFGS: 23 15:07:48 -92.622814 0.152280 BFGS: 24 15:07:48 -91.866107 0.012158 BFGS: 25 15:07:48 -91.801030 0.000370 BFGS: 26 15:07:48 -91.798989 0.000001 BFGS: 27 15:07:48 -91.798983 0.000000 BFGS: 28 15:07:49 -91.798981 0.000000 BFGS: 29 15:07:49 -91.798983 0.000000 BFGS: 30 15:07:49 -91.798982 0.000000 BFGS: 31 15:07:49 -91.798984 0.000000 BFGS: 32 15:07:49 -91.798982 0.000000 BFGS: 33 15:07:49 -91.798984 0.000000 BFGS: 34 15:07:50 -91.798982 0.000000 BFGS: 35 15:07:50 -91.798984 0.000000 BFGS: 36 15:07:50 -91.798982 0.000000 BFGS: 37 15:07:50 -91.798984 0.000000 BFGS: 38 15:07:50 -91.798982 0.000000 BFGS: 39 15:07:50 -91.798984 0.000000 BFGS: 40 15:07:50 -91.798982 0.000000 BFGS: 41 15:07:51 -91.798984 0.000000 BFGS: 42 15:07:51 -91.798982 0.000000 BFGS: 43 15:07:51 -91.798984 0.000000 BFGS: 44 15:07:51 -91.798982 0.000000 BFGS: 45 15:07:51 -91.798984 0.000000 BFGS: 46 15:07:51 -91.798982 0.000000 BFGS: 47 15:07:52 -91.798984 0.000000 BFGS: 48 15:07:52 -91.798982 0.000000 BFGS: 49 15:07:52 -91.798984 0.000000 BFGS: 50 15:07:52 -91.798982 0.000000 BFGS: 51 15:07:52 -91.798984 0.000000 BFGS: 52 15:07:52 -91.798982 0.000000 BFGS: 53 15:07:52 -91.798984 0.000000 BFGS: 54 15:07:53 -91.798982 0.000000 BFGS: 55 15:07:53 -91.798984 0.000000 BFGS: 56 15:07:53 -91.798982 0.000000 BFGS: 57 15:07:53 -91.798984 0.000000 BFGS: 58 15:07:53 -91.798982 0.000000 BFGS: 59 15:07:53 -91.798984 0.000000 BFGS: 60 15:07:53 -91.798982 0.000000 BFGS: 61 15:07:54 -91.798984 0.000000 BFGS: 62 15:07:54 -91.798982 0.000000 BFGS: 63 15:07:54 -91.798984 0.000000 BFGS: 64 15:07:54 -91.798982 0.000000 BFGS: 65 15:07:54 -91.798984 0.000000 BFGS: 66 15:07:54 -91.798982 0.000000 BFGS: 67 15:07:55 -91.798984 0.000000 BFGS: 68 15:07:55 -91.798982 0.000000 BFGS: 69 15:07:55 -91.798984 0.000000 BFGS: 70 15:07:55 -91.798982 0.000000 BFGS: 71 15:07:55 -91.798984 0.000000 BFGS: 72 15:07:55 -91.798982 0.000000 BFGS: 73 15:07:55 -91.798984 0.000000 BFGS: 74 15:07:56 -91.798982 0.000000 BFGS: 75 15:07:56 -91.798984 0.000000 BFGS: 76 15:07:56 -91.798982 0.000000 BFGS: 77 15:07:56 -91.798984 0.000000 BFGS: 78 15:07:56 -91.798982 0.000000 BFGS: 79 15:07:56 -91.798984 0.000000 BFGS: 80 15:07:56 -91.798982 0.000000 BFGS: 81 15:07:57 -91.798984 0.000000 BFGS: 82 15:07:57 -91.798982 0.000000 BFGS: 83 15:07:57 -91.798984 0.000000 BFGS: 84 15:07:57 -91.798982 0.000000 BFGS: 85 15:07:57 -91.798984 0.000000 BFGS: 86 15:07:57 -91.798982 0.000000 BFGS: 87 15:07:58 -91.798984 0.000000 BFGS: 88 15:07:58 -91.798982 0.000000 BFGS: 89 15:07:58 -91.798984 0.000000 BFGS: 90 15:07:58 -91.798982 0.000000 BFGS: 91 15:07:58 -91.798984 0.000000 BFGS: 92 15:07:58 -91.798982 0.000000 BFGS: 93 15:07:58 -91.798984 0.000000 BFGS: 94 15:07:59 -91.798982 0.000000 BFGS: 95 15:07:59 -91.798984 0.000000 BFGS: 96 15:07:59 -91.798982 0.000000 BFGS: 97 15:07:59 -91.798984 0.000000 BFGS: 98 15:07:59 -91.798982 0.000000 BFGS: 99 15:07:59 -91.798984 0.000000 BFGS: 100 15:07:59 -91.798982 0.000000 BFGS: 101 15:08:00 -91.798984 0.000000 BFGS: 102 15:08:00 -91.798982 0.000000 BFGS: 103 15:08:00 -91.798984 0.000000 BFGS: 104 15:08:00 -91.798982 0.000000 BFGS: 105 15:08:00 -91.798984 0.000000 BFGS: 106 15:08:00 -91.798982 0.000000 BFGS: 107 15:08:00 -91.798984 0.000000 BFGS: 108 15:08:01 -91.798982 0.000000 BFGS: 109 15:08:01 -91.798984 0.000000 BFGS: 110 15:08:01 -91.798982 0.000000 BFGS: 111 15:08:01 -91.798984 0.000000 BFGS: 112 15:08:01 -91.798982 0.000000 BFGS: 113 15:08:01 -91.798984 0.000000 BFGS: 114 15:08:01 -91.798982 0.000000 BFGS: 115 15:08:02 -91.798984 0.000000 BFGS: 116 15:08:02 -91.798982 0.000000 BFGS: 117 15:08:02 -91.798984 0.000000 BFGS: 118 15:08:02 -91.798982 0.000000 BFGS: 119 15:08:02 -91.798984 0.000000 BFGS: 120 15:08:02 -91.798982 0.000000 BFGS: 121 15:08:03 -91.798984 0.000000 BFGS: 122 15:08:03 -91.798982 0.000000 BFGS: 123 15:08:03 -91.798984 0.000000 BFGS: 124 15:08:03 -91.798982 0.000000 BFGS: 125 15:08:03 -91.798984 0.000000 BFGS: 126 15:08:03 -91.798982 0.000000 BFGS: 127 15:08:03 -91.798984 0.000000 BFGS: 128 15:08:04 -91.798982 0.000000 BFGS: 129 15:08:04 -91.798984 0.000000 BFGS: 130 15:08:04 -91.798982 0.000000 BFGS: 131 15:08:04 -91.798984 0.000000 BFGS: 132 15:08:04 -91.798982 0.000000 BFGS: 133 15:08:04 -91.798984 0.000000 BFGS: 134 15:08:04 -91.798982 0.000000 BFGS: 135 15:08:05 -91.798984 0.000000 BFGS: 136 15:08:05 -91.798982 0.000000 BFGS: 137 15:08:05 -91.798984 0.000000 BFGS: 138 15:08:05 -91.798982 0.000000 BFGS: 139 15:08:05 -91.798984 0.000000 BFGS: 140 15:08:05 -91.798982 0.000000 BFGS: 141 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0.000000 BFGS: 167 15:08:10 -91.798984 0.000000 BFGS: 168 15:08:10 -91.798982 0.000000 BFGS: 169 15:08:10 -91.798984 0.000000 BFGS: 170 15:08:10 -91.798982 0.000000 BFGS: 171 15:08:10 -91.798984 0.000000 BFGS: 172 15:08:10 -91.798982 0.000000 BFGS: 173 15:08:11 -91.798984 0.000000 BFGS: 174 15:08:11 -91.798982 0.000000 BFGS: 175 15:08:11 -91.798984 0.000000 BFGS: 176 15:08:11 -91.798982 0.000000 BFGS: 177 15:08:11 -91.798984 0.000000 BFGS: 178 15:08:11 -91.798982 0.000000 BFGS: 179 15:08:11 -91.798984 0.000000 BFGS: 180 15:08:12 -91.798982 0.000000 BFGS: 181 15:08:12 -91.798984 0.000000 BFGS: 182 15:08:12 -91.798982 0.000000 BFGS: 183 15:08:12 -91.798984 0.000000 BFGS: 184 15:08:12 -91.798982 0.000000 BFGS: 185 15:08:12 -91.798984 0.000000 BFGS: 186 15:08:13 -91.798982 0.000000 BFGS: 187 15:08:13 -91.798984 0.000000 BFGS: 188 15:08:13 -91.798982 0.000000 BFGS: 189 15:08:13 -91.798984 0.000000 BFGS: 190 15:08:13 -91.798982 0.000000 BFGS: 191 15:08:13 -91.798984 0.000000 BFGS: 192 15:08:13 -91.798982 0.000000 BFGS: 193 15:08:14 -91.798984 0.000000 BFGS: 194 15:08:14 -91.798982 0.000000 BFGS: 195 15:08:14 -91.798984 0.000000 BFGS: 196 15:08:14 -91.798982 0.000000 BFGS: 197 15:08:14 -91.798984 0.000000 BFGS: 198 15:08:14 -91.798982 0.000000 BFGS: 199 15:08:15 -91.798984 0.000000 BFGS: 200 15:08:15 -91.798982 0.000000 BFGS: 201 15:08:15 -91.798984 0.000000 BFGS: 202 15:08:15 -91.798982 0.000000 BFGS: 203 15:08:15 -91.798984 0.000000 BFGS: 204 15:08:15 -91.798982 0.000000 BFGS: 205 15:08:15 -91.798984 0.000000 BFGS: 206 15:08:16 -91.798982 0.000000 BFGS: 207 15:08:16 -91.798984 0.000000 BFGS: 208 15:08:16 -91.798982 0.000000 BFGS: 209 15:08:16 -91.798984 0.000000 BFGS: 210 15:08:16 -91.798982 0.000000 BFGS: 211 15:08:16 -91.798984 0.000000 BFGS: 212 15:08:17 -91.798982 0.000000 BFGS: 213 15:08:17 -91.798984 0.000000 BFGS: 214 15:08:17 -91.798982 0.000000 BFGS: 215 15:08:17 -91.798984 0.000000 BFGS: 216 15:08:17 -91.798982 0.000000 BFGS: 217 15:08:17 -91.798984 0.000000 BFGS: 218 15:08:17 -91.798982 0.000000 BFGS: 219 15:08:18 -91.798984 0.000000 BFGS: 220 15:08:18 -91.798982 0.000000 BFGS: 221 15:08:18 -91.798984 0.000000 BFGS: 222 15:08:18 -91.798982 0.000000 BFGS: 223 15:08:18 -91.798984 0.000000 BFGS: 224 15:08:18 -91.798982 0.000000 BFGS: 225 15:08:19 -91.798984 0.000000 BFGS: 226 15:08:19 -91.798982 0.000000 BFGS: 227 15:08:19 -91.798984 0.000000 BFGS: 228 15:08:19 -91.798982 0.000000 BFGS: 229 15:08:19 -91.798984 0.000000 BFGS: 230 15:08:19 -91.798982 0.000000 BFGS: 231 15:08:19 -91.798984 0.000000 BFGS: 232 15:08:20 -91.798982 0.000000 BFGS: 233 15:08:20 -91.798984 0.000000 BFGS: 234 15:08:20 -91.798982 0.000000 BFGS: 235 15:08:20 -91.798984 0.000000 BFGS: 236 15:08:20 -91.798982 0.000000 BFGS: 237 15:08:20 -91.798984 0.000000 BFGS: 238 15:08:21 -91.798982 0.000000 BFGS: 239 15:08:21 -91.798984 0.000000 BFGS: 240 15:08:21 -91.798982 0.000000 BFGS: 241 15:08:21 -91.798984 0.000000 BFGS: 242 15:08:21 -91.798982 0.000000 BFGS: 243 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Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.577494650064648e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[5.137671119015435, -9.150599527606075e-32, 3.3738590866153426e-31], [-2.503950513042142e-31, 5.137671119015435, 2.3404266093896982e-17], [-3.3262509256099324e-31, 2.340426609389764e-17, 5.137671119015435]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 6.57749465e-09 6.57749465e-09 6.57749465e-09 -6.22115986e-27 -1.09215384e-55 5.50757571e-56] energy per atom = -45.899491228073856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0