element(s): ['Al', 'Ca'] AFLOW prototype label: A3B8_aP22_2_be2i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5291', '1.0085947', '0.99284298', '78.8787', '119.6963', '81.005', '0.83766105', '0.499703', '0.67269233', '0.33983507', '0.97407452', '0.17599096', '0.2014348', '0.35079847', '0.031821226', '0.73069768', '0.89296272', '0.58038019', '0.9005394', '0.35218849', '0.37835644', '0.37935486', '0.88905107', '0.83236437', '0.56075981', '0.33034286', '0.46049722', '0.99730819', '0.88916303', '0.201482', '0.65265263', '0.70105592', '0.274328', '0.21061035', '0.70321516', '0.044299142'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] representative atom coordinates = [[0. 0. 0.5 ] [0.5 0.5 0. ] [0.83766105 0.499703 0.67269233] [0.33983507 0.97407452 0.17599096] [0.2014348 0.35079847 0.03182123] [0.73069768 0.89296272 0.58038019] [0.9005394 0.35218849 0.37835644] [0.37935486 0.88905107 0.83236437] [0.56075981 0.33034286 0.46049722] [0.99730819 0.88916303 0.201482 ] [0.65265263 0.70105592 0.274328 ] [0.21061035 0.70321516 0.04429914]] spacegroup = 2 cell = [[9.5291, 0, 0], [1.5026632458158, 9.4928038097116, 0], [-4.6869542087963, 2.589525497067, 7.7997081198393]] ========================================= Step Time Energy fmax BFGS: 0 13:47:13 -41.280817 2.5589 BFGS: 1 13:47:13 -41.570739 2.5624 BFGS: 2 13:47:13 -41.967008 2.5661 BFGS: 3 13:47:14 -42.365028 2.5674 BFGS: 4 13:47:14 -42.765334 2.5658 BFGS: 5 13:47:14 -43.167923 2.5592 BFGS: 6 13:47:14 -43.567345 2.5460 BFGS: 7 13:47:14 -43.955205 2.5348 BFGS: 8 13:47:14 -44.336633 2.5173 BFGS: 9 13:47:14 -44.706677 2.4939 BFGS: 10 13:47:14 -45.064305 2.4733 BFGS: 11 13:47:15 -45.411031 2.4499 BFGS: 12 13:47:15 -45.747095 2.4237 BFGS: 13 13:47:15 -46.073805 2.3943 BFGS: 14 13:47:15 -46.391908 2.3620 BFGS: 15 13:47:15 -46.702372 2.3261 BFGS: 16 13:47:15 -47.006097 2.2875 BFGS: 17 13:47:15 -47.303987 2.2456 BFGS: 18 13:47:15 -47.596756 2.2005 BFGS: 19 13:47:16 -47.885015 2.1524 BFGS: 20 13:47:16 -48.168923 2.1022 BFGS: 21 13:47:16 -48.448794 2.0490 BFGS: 22 13:47:16 -48.725223 1.9941 BFGS: 23 13:47:16 -48.998432 1.9370 BFGS: 24 13:47:16 -49.268841 1.8787 BFGS: 25 13:47:17 -49.536656 1.8192 BFGS: 26 13:47:17 -49.802379 1.7582 BFGS: 27 13:47:17 -50.066213 1.6959 BFGS: 28 13:47:17 -50.328732 1.6332 BFGS: 29 13:47:17 -50.590366 1.5707 BFGS: 30 13:47:17 -50.851535 1.5145 BFGS: 31 13:47:18 -51.112636 1.4600 BFGS: 32 13:47:18 -51.374293 1.4041 BFGS: 33 13:47:18 -51.636946 1.3464 BFGS: 34 13:47:19 -51.900916 1.3107 BFGS: 35 13:47:19 -52.166585 1.3051 BFGS: 36 13:47:19 -52.433992 1.2941 BFGS: 37 13:47:19 -52.703374 1.2762 BFGS: 38 13:47:19 -52.974474 1.2506 BFGS: 39 13:47:19 -53.246704 1.2154 BFGS: 40 13:47:19 -53.518429 1.1693 BFGS: 41 13:47:20 -53.784277 1.1109 BFGS: 42 13:47:20 -54.039711 1.0404 BFGS: 43 13:47:20 -54.280669 0.9596 BFGS: 44 13:47:20 -54.502963 0.8729 BFGS: 45 13:47:20 -54.702746 0.7886 BFGS: 46 13:47:20 -54.876719 0.7226 BFGS: 47 13:47:21 -55.024656 0.6720 BFGS: 48 13:47:21 -55.148618 0.6449 BFGS: 49 13:47:21 -55.253072 0.6150 BFGS: 50 13:47:21 -55.343561 0.6281 BFGS: 51 13:47:22 -55.424599 0.5978 BFGS: 52 13:47:22 -55.498679 0.4863 BFGS: 53 13:47:22 -55.545003 0.4415 BFGS: 54 13:47:22 -55.581591 0.3410 BFGS: 55 13:47:23 -55.601032 0.2716 BFGS: 56 13:47:23 -55.619321 0.2154 BFGS: 57 13:47:23 -55.635170 0.2057 BFGS: 58 13:47:24 -55.652564 0.2262 BFGS: 59 13:47:24 -55.663731 0.1899 BFGS: 60 13:47:24 -55.673290 0.1800 BFGS: 61 13:47:24 -55.683279 0.1569 BFGS: 62 13:47:24 -55.693323 0.1763 BFGS: 63 13:47:24 -55.701644 0.1621 BFGS: 64 13:47:24 -55.709475 0.1590 BFGS: 65 13:47:25 -55.719052 0.1662 BFGS: 66 13:47:25 -55.730457 0.1779 BFGS: 67 13:47:25 -55.743750 0.2542 BFGS: 68 13:47:25 -55.755641 0.2613 BFGS: 69 13:47:26 -55.766041 0.1863 BFGS: 70 13:47:26 -55.774096 0.1590 BFGS: 71 13:47:27 -55.781406 0.1557 BFGS: 72 13:47:27 -55.789461 0.2212 BFGS: 73 13:47:27 -55.798973 0.2402 BFGS: 74 13:47:27 -55.809242 0.2072 BFGS: 75 13:47:27 -55.819905 0.1931 BFGS: 76 13:47:27 -55.829838 0.2317 BFGS: 77 13:47:27 -55.838510 0.1843 BFGS: 78 13:47:27 -55.845908 0.1511 BFGS: 79 13:47:27 -55.850747 0.1223 BFGS: 80 13:47:28 -55.854147 0.1054 BFGS: 81 13:47:28 -55.857057 0.0959 BFGS: 82 13:47:28 -55.859438 0.0707 BFGS: 83 13:47:28 -55.860873 0.0643 BFGS: 84 13:47:28 -55.861707 0.0576 BFGS: 85 13:47:29 -55.862426 0.0610 BFGS: 86 13:47:29 -55.863303 0.0470 BFGS: 87 13:47:29 -55.864139 0.0566 BFGS: 88 13:47:29 -55.864696 0.0468 BFGS: 89 13:47:29 -55.865101 0.0368 BFGS: 90 13:47:30 -55.865434 0.0305 BFGS: 91 13:47:30 -55.865730 0.0259 BFGS: 92 13:47:30 -55.865944 0.0267 BFGS: 93 13:47:30 -55.866155 0.0268 BFGS: 94 13:47:31 -55.866382 0.0244 BFGS: 95 13:47:31 -55.866596 0.0233 BFGS: 96 13:47:31 -55.866757 0.0226 BFGS: 97 13:47:31 -55.866877 0.0186 BFGS: 98 13:47:31 -55.866980 0.0166 BFGS: 99 13:47:31 -55.867076 0.0185 BFGS: 100 13:47:31 -55.867163 0.0175 BFGS: 101 13:47:31 -55.867237 0.0194 BFGS: 102 13:47:31 -55.867295 0.0167 BFGS: 103 13:47:31 -55.867336 0.0119 BFGS: 104 13:47:32 -55.867364 0.0084 BFGS: 105 13:47:32 -55.867393 0.0091 BFGS: 106 13:47:32 -55.867421 0.0092 BFGS: 107 13:47:32 -55.867448 0.0081 BFGS: 108 13:47:32 -55.867468 0.0100 BFGS: 109 13:47:32 -55.867485 0.0087 BFGS: 110 13:47:33 -55.867502 0.0090 BFGS: 111 13:47:33 -55.867522 0.0104 BFGS: 112 13:47:33 -55.867543 0.0107 BFGS: 113 13:47:34 -55.867567 0.0127 BFGS: 114 13:47:34 -55.867595 0.0112 BFGS: 115 13:47:34 -55.867620 0.0098 BFGS: 116 13:47:34 -55.867636 0.0075 BFGS: 117 13:47:35 -55.867646 0.0052 BFGS: 118 13:47:35 -55.867654 0.0048 BFGS: 119 13:47:35 -55.867662 0.0041 BFGS: 120 13:47:36 -55.867667 0.0033 BFGS: 121 13:47:36 -55.867670 0.0032 BFGS: 122 13:47:36 -55.867672 0.0025 BFGS: 123 13:47:37 -55.867674 0.0020 BFGS: 124 13:47:37 -55.867675 0.0019 BFGS: 125 13:47:37 -55.867676 0.0016 BFGS: 126 13:47:37 -55.867677 0.0016 BFGS: 127 13:47:37 -55.867678 0.0014 BFGS: 128 13:47:37 -55.867679 0.0016 BFGS: 129 13:47:38 -55.867679 0.0017 BFGS: 130 13:47:38 -55.867680 0.0015 BFGS: 131 13:47:38 -55.867680 0.0013 BFGS: 132 13:47:38 -55.867681 0.0012 BFGS: 133 13:47:38 -55.867681 0.0010 BFGS: 134 13:47:38 -55.867681 0.0010 BFGS: 135 13:47:39 -55.867681 0.0010 BFGS: 136 13:47:39 -55.867681 0.0007 BFGS: 137 13:47:39 -55.867682 0.0006 BFGS: 138 13:47:39 -55.867682 0.0005 BFGS: 139 13:47:40 -55.867682 0.0005 BFGS: 140 13:47:40 -55.867682 0.0004 BFGS: 141 13:47:40 -55.867682 0.0003 BFGS: 142 13:47:40 -55.867682 0.0004 BFGS: 143 13:47:41 -55.867682 0.0004 BFGS: 144 13:47:41 -55.867682 0.0004 BFGS: 145 13:47:41 -55.867682 0.0003 BFGS: 146 13:47:41 -55.867682 0.0003 BFGS: 147 13:47:41 -55.867682 0.0002 BFGS: 148 13:47:42 -55.867682 0.0003 BFGS: 149 13:47:42 -55.867682 0.0003 BFGS: 150 13:47:42 -55.867682 0.0002 BFGS: 151 13:47:42 -55.867682 0.0003 BFGS: 152 13:47:42 -55.867682 0.0002 BFGS: 153 13:47:42 -55.867682 0.0002 BFGS: 154 13:47:43 -55.867682 0.0001 BFGS: 155 13:47:43 -55.867682 0.0001 BFGS: 156 13:47:43 -55.867682 0.0001 BFGS: 157 13:47:43 -55.867682 0.0001 BFGS: 158 13:47:43 -55.867682 0.0001 BFGS: 159 13:47:43 -55.867682 0.0001 BFGS: 160 13:47:44 -55.867682 0.0001 BFGS: 161 13:47:44 -55.867682 0.0001 BFGS: 162 13:47:44 -55.867682 0.0000 BFGS: 163 13:47:44 -55.867682 0.0000 BFGS: 164 13:47:45 -55.867682 0.0000 BFGS: 165 13:47:45 -55.867682 0.0000 BFGS: 166 13:47:45 -55.867682 0.0000 BFGS: 167 13:47:45 -55.867682 0.0000 BFGS: 168 13:47:45 -55.867682 0.0000 BFGS: 169 13:47:45 -55.867682 0.0000 BFGS: 170 13:47:45 -55.867682 0.0000 BFGS: 171 13:47:46 -55.867682 0.0000 BFGS: 172 13:47:46 -55.867682 0.0000 BFGS: 173 13:47:46 -55.867682 0.0000 BFGS: 174 13:47:47 -55.867682 0.0000 BFGS: 175 13:47:47 -55.867682 0.0000 BFGS: 176 13:47:47 -55.867682 0.0000 BFGS: 177 13:47:47 -55.867682 0.0000 BFGS: 178 13:47:47 -55.867682 0.0000 BFGS: 179 13:47:47 -55.867682 0.0000 BFGS: 180 13:47:47 -55.867682 0.0000 BFGS: 181 13:47:48 -55.867682 0.0000 BFGS: 182 13:47:48 -55.867682 0.0000 BFGS: 183 13:47:48 -55.867682 0.0000 BFGS: 184 13:47:48 -55.867682 0.0000 BFGS: 185 13:47:48 -55.867682 0.0000 BFGS: 186 13:47:48 -55.867682 0.0000 BFGS: 187 13:47:48 -55.867682 0.0000 BFGS: 188 13:47:48 -55.867682 0.0000 BFGS: 189 13:47:49 -55.867682 0.0000 BFGS: 190 13:47:49 -55.867682 0.0000 BFGS: 191 13:47:49 -55.867682 0.0000 BFGS: 192 13:47:49 -55.867682 0.0000 BFGS: 193 13:47:49 -55.867682 0.0000 BFGS: 194 13:47:49 -55.867682 0.0000 BFGS: 195 13:47:49 -55.867682 0.0000 BFGS: 196 13:47:50 -55.867682 0.0000 BFGS: 197 13:47:50 -55.867682 0.0000 BFGS: 198 13:47:50 -55.867682 0.0000 BFGS: 199 13:47:50 -55.867682 0.0000 BFGS: 200 13:47:51 -55.867682 0.0000 BFGS: 201 13:47:51 -55.867682 0.0000 BFGS: 202 13:47:51 -55.867682 0.0000 BFGS: 203 13:47:51 -55.867682 0.0000 BFGS: 204 13:47:52 -55.867682 0.0000 BFGS: 205 13:47:52 -55.867682 0.0000 BFGS: 206 13:47:52 -55.867682 0.0000 BFGS: 207 13:47:52 -55.867682 0.0000 BFGS: 208 13:47:53 -55.867682 0.0000 BFGS: 209 13:47:53 -55.867682 0.0000 BFGS: 210 13:47:53 -55.867682 0.0000 BFGS: 211 13:47:53 -55.867682 0.0000 BFGS: 212 13:47:53 -55.867682 0.0000 BFGS: 213 13:47:54 -55.867682 0.0000 BFGS: 214 13:47:54 -55.867682 0.0000 BFGS: 215 13:47:54 -55.867682 0.0000 BFGS: 216 13:47:54 -55.867682 0.0000 BFGS: 217 13:47:54 -55.867682 0.0000 BFGS: 218 13:47:54 -55.867682 0.0000 BFGS: 219 13:47:54 -55.867682 0.0000 BFGS: 220 13:47:55 -55.867682 0.0000 BFGS: 221 13:47:55 -55.867682 0.0000 BFGS: 222 13:47:55 -55.867682 0.0000 BFGS: 223 13:47:55 -55.867682 0.0000 BFGS: 224 13:47:55 -55.867682 0.0000 BFGS: 225 13:47:55 -55.867682 0.0000 BFGS: 226 13:47:55 -55.867682 0.0000 BFGS: 227 13:47:56 -55.867682 0.0000 BFGS: 228 13:47:56 -55.867682 0.0000 BFGS: 229 13:47:56 -55.867682 0.0000 BFGS: 230 13:47:56 -55.867682 0.0000 BFGS: 231 13:47:57 -55.867682 0.0000 BFGS: 232 13:47:57 -55.867682 0.0000 BFGS: 233 13:47:57 -55.867682 0.0000 BFGS: 234 13:47:57 -55.867682 0.0000 BFGS: 235 13:47:58 -55.867682 0.0000 BFGS: 236 13:47:58 -55.867682 0.0000 BFGS: 237 13:47:58 -55.867682 0.0000 BFGS: 238 13:47:58 -55.867682 0.0000 BFGS: 239 13:47:58 -55.867682 0.0000 BFGS: 240 13:47:59 -55.867682 0.0000 BFGS: 241 13:47:59 -55.867682 0.0000 BFGS: 242 13:47:59 -55.867682 0.0000 BFGS: 243 13:47:59 -55.867682 0.0000 BFGS: 244 13:47:59 -55.867682 0.0000 BFGS: 245 13:47:59 -55.867682 0.0000 BFGS: 246 13:48:00 -55.867682 0.0000 BFGS: 247 13:48:00 -55.867682 0.0000 BFGS: 248 13:48:00 -55.867682 0.0000 BFGS: 249 13:48:00 -55.867682 0.0000 BFGS: 250 13:48:00 -55.867682 0.0000 BFGS: 251 13:48:00 -55.867682 0.0000 BFGS: 252 13:48:01 -55.867682 0.0000 BFGS: 253 13:48:01 -55.867682 0.0000 BFGS: 254 13:48:01 -55.867682 0.0000 BFGS: 255 13:48:01 -55.867682 0.0000 BFGS: 256 13:48:01 -55.867682 0.0000 BFGS: 257 13:48:02 -55.867682 0.0000 BFGS: 258 13:48:02 -55.867682 0.0000 BFGS: 259 13:48:02 -55.867682 0.0000 BFGS: 260 13:48:02 -55.867682 0.0000 BFGS: 261 13:48:03 -55.867682 0.0000 BFGS: 262 13:48:03 -55.867682 0.0000 BFGS: 263 13:48:03 -55.867682 0.0000 BFGS: 264 13:48:03 -55.867682 0.0000 BFGS: 265 13:48:04 -55.867682 0.0000 BFGS: 266 13:48:04 -55.867682 0.0000 BFGS: 267 13:48:04 -55.867682 0.0000 BFGS: 268 13:48:04 -55.867682 0.0000 BFGS: 269 13:48:04 -55.867682 0.0000 BFGS: 270 13:48:05 -55.867682 0.0000 BFGS: 271 13:48:05 -55.867682 0.0000 BFGS: 272 13:48:05 -55.867682 0.0000 BFGS: 273 13:48:05 -55.867682 0.0000 BFGS: 274 13:48:06 -55.867682 0.0000 BFGS: 275 13:48:06 -55.867682 0.0000 BFGS: 276 13:48:06 -55.867682 0.0000 BFGS: 277 13:48:07 -55.867682 0.0000 BFGS: 278 13:48:07 -55.867682 0.0000 BFGS: 279 13:48:07 -55.867682 0.0000 BFGS: 280 13:48:07 -55.867682 0.0000 BFGS: 281 13:48:08 -55.867682 0.0000 BFGS: 282 13:48:08 -55.867682 0.0000 BFGS: 283 13:48:08 -55.867682 0.0000 BFGS: 284 13:48:08 -55.867682 0.0000 BFGS: 285 13:48:08 -55.867682 0.0000 BFGS: 286 13:48:08 -55.867682 0.0000 BFGS: 287 13:48:08 -55.867682 0.0000 BFGS: 288 13:48:09 -55.867682 0.0000 BFGS: 289 13:48:09 -55.867682 0.0000 BFGS: 290 13:48:09 -55.867682 0.0000 BFGS: 291 13:48:09 -55.867682 0.0000 BFGS: 292 13:48:09 -55.867682 0.0000 BFGS: 293 13:48:10 -55.867682 0.0000 BFGS: 294 13:48:10 -55.867682 0.0000 BFGS: 295 13:48:10 -55.867682 0.0000 BFGS: 296 13:48:10 -55.867682 0.0000 BFGS: 297 13:48:11 -55.867682 0.0000 BFGS: 298 13:48:11 -55.867682 0.0000 BFGS: 299 13:48:11 -55.867682 0.0000 BFGS: 300 13:48:11 -55.867682 0.0000 BFGS: 301 13:48:12 -55.867682 0.0000 BFGS: 302 13:48:12 -55.867682 0.0000 BFGS: 303 13:48:12 -55.867682 0.0000 BFGS: 304 13:48:12 -55.867682 0.0000 BFGS: 305 13:48:13 -55.867682 0.0000 BFGS: 306 13:48:13 -55.867682 0.0000 BFGS: 307 13:48:13 -55.867682 0.0000 BFGS: 308 13:48:14 -55.867682 0.0000 BFGS: 309 13:48:14 -55.867682 0.0000 BFGS: 310 13:48:14 -55.867682 0.0000 BFGS: 311 13:48:14 -55.867682 0.0000 BFGS: 312 13:48:14 -55.867682 0.0000 BFGS: 313 13:48:14 -55.867682 0.0000 BFGS: 314 13:48:15 -55.867682 0.0000 BFGS: 315 13:48:15 -55.867682 0.0000 BFGS: 316 13:48:15 -55.867682 0.0000 BFGS: 317 13:48:15 -55.867682 0.0000 BFGS: 318 13:48:16 -55.867682 0.0000 BFGS: 319 13:48:16 -55.867682 0.0000 BFGS: 320 13:48:16 -55.867682 0.0000 BFGS: 321 13:48:16 -55.867682 0.0000 BFGS: 322 13:48:17 -55.867682 0.0000 BFGS: 323 13:48:17 -55.867682 0.0000 BFGS: 324 13:48:17 -55.867682 0.0000 BFGS: 325 13:48:17 -55.867682 0.0000 BFGS: 326 13:48:17 -55.867682 0.0000 BFGS: 327 13:48:18 -55.867682 0.0000 BFGS: 328 13:48:18 -55.867682 0.0000 BFGS: 329 13:48:18 -55.867682 0.0000 BFGS: 330 13:48:19 -55.867682 0.0000 BFGS: 331 13:48:19 -55.867682 0.0000 BFGS: 332 13:48:19 -55.867682 0.0000 BFGS: 333 13:48:19 -55.867682 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13:52:01 -55.867682 0.0000 BFGS: 1508 13:52:02 -55.867682 0.0000 BFGS: 1509 13:52:02 -55.867682 0.0000 BFGS: 1510 13:52:02 -55.867682 0.0000 BFGS: 1511 13:52:02 -55.867682 0.0000 BFGS: 1512 13:52:03 -55.867682 0.0000 BFGS: 1513 13:52:03 -55.867682 0.0000 BFGS: 1514 13:52:03 -55.867682 0.0000 BFGS: 1515 13:52:03 -55.867682 0.0000 BFGS: 1516 13:52:03 -55.867682 0.0000 BFGS: 1517 13:52:03 -55.867682 0.0000 BFGS: 1518 13:52:04 -55.867682 0.0000 BFGS: 1519 13:52:04 -55.867682 0.0000 BFGS: 1520 13:52:04 -55.867682 0.0000 BFGS: 1521 13:52:04 -55.867682 0.0000 BFGS: 1522 13:52:04 -55.867682 0.0000 BFGS: 1523 13:52:04 -55.867682 0.0000 BFGS: 1524 13:52:05 -55.867682 0.0000 BFGS: 1525 13:52:05 -55.867682 0.0000 BFGS: 1526 13:52:05 -55.867682 0.0000 BFGS: 1527 13:52:05 -55.867682 0.0000 BFGS: 1528 13:52:05 -55.867682 0.0000 BFGS: 1529 13:52:05 -55.867682 0.0000 BFGS: 1530 13:52:06 -55.867682 0.0000 BFGS: 1531 13:52:06 -55.867682 0.0000 BFGS: 1532 13:52:06 -55.867682 0.0000 BFGS: 1533 13:52:06 -55.867682 0.0000 BFGS: 1534 13:52:07 -55.867682 0.0000 BFGS: 1535 13:52:07 -55.867682 0.0000 BFGS: 1536 13:52:07 -55.867682 0.0000 BFGS: 1537 13:52:07 -55.867682 0.0000 BFGS: 1538 13:52:08 -55.867682 0.0000 BFGS: 1539 13:52:08 -55.867682 0.0000 BFGS: 1540 13:52:08 -55.867682 0.0000 BFGS: 1541 13:52:08 -55.867682 0.0000 BFGS: 1542 13:52:08 -55.867682 0.0000 BFGS: 1543 13:52:09 -55.867682 0.0000 BFGS: 1544 13:52:09 -55.867682 0.0000 BFGS: 1545 13:52:09 -55.867682 0.0000 BFGS: 1546 13:52:09 -55.867682 0.0000 BFGS: 1547 13:52:09 -55.867682 0.0000 BFGS: 1548 13:52:09 -55.867682 0.0000 BFGS: 1549 13:52:10 -55.867682 0.0000 BFGS: 1550 13:52:10 -55.867682 0.0000 BFGS: 1551 13:52:10 -55.867682 0.0000 BFGS: 1552 13:52:10 -55.867682 0.0000 BFGS: 1553 13:52:10 -55.867682 0.0000 BFGS: 1554 13:52:10 -55.867682 0.0000 BFGS: 1555 13:52:11 -55.867682 0.0000 BFGS: 1556 13:52:11 -55.867682 0.0000 BFGS: 1557 13:52:11 -55.867682 0.0000 BFGS: 1558 13:52:11 -55.867682 0.0000 BFGS: 1559 13:52:11 -55.867682 0.0000 BFGS: 1560 13:52:11 -55.867682 0.0000 BFGS: 1561 13:52:11 -55.867682 0.0000 BFGS: 1562 13:52:12 -55.867682 0.0000 BFGS: 1563 13:52:12 -55.867682 0.0000 BFGS: 1564 13:52:12 -55.867682 0.0000 BFGS: 1565 13:52:12 -55.867682 0.0000 BFGS: 1566 13:52:12 -55.867682 0.0000 BFGS: 1567 13:52:13 -55.867682 0.0000 BFGS: 1568 13:52:13 -55.867682 0.0000 BFGS: 1569 13:52:13 -55.867682 0.0000 BFGS: 1570 13:52:13 -55.867682 0.0000 BFGS: 1571 13:52:13 -55.867682 0.0000 BFGS: 1572 13:52:13 -55.867682 0.0000 BFGS: 1573 13:52:14 -55.867682 0.0000 BFGS: 1574 13:52:14 -55.867682 0.0000 BFGS: 1575 13:52:14 -55.867682 0.0000 BFGS: 1576 13:52:14 -55.867682 0.0000 BFGS: 1577 13:52:14 -55.867682 0.0000 BFGS: 1578 13:52:14 -55.867682 0.0000 BFGS: 1579 13:52:14 -55.867682 0.0000 BFGS: 1580 13:52:15 -55.867682 0.0000 BFGS: 1581 13:52:15 -55.867682 0.0000 BFGS: 1582 13:52:15 -55.867682 0.0000 BFGS: 1583 13:52:15 -55.867682 0.0000 BFGS: 1584 13:52:15 -55.867682 0.0000 BFGS: 1585 13:52:15 -55.867682 0.0000 BFGS: 1586 13:52:15 -55.867682 0.0000 BFGS: 1587 13:52:16 -55.867682 0.0000 BFGS: 1588 13:52:16 -55.867682 0.0000 BFGS: 1589 13:52:16 -55.867682 0.0000 BFGS: 1590 13:52:16 -55.867682 0.0000 BFGS: 1591 13:52:16 -55.867682 0.0000 BFGS: 1592 13:52:16 -55.867682 0.0000 BFGS: 1593 13:52:17 -55.867682 0.0000 BFGS: 1594 13:52:17 -55.867682 0.0000 BFGS: 1595 13:52:17 -55.867682 0.0000 BFGS: 1596 13:52:17 -55.867682 0.0000 BFGS: 1597 13:52:17 -55.867682 0.0000 BFGS: 1598 13:52:17 -55.867682 0.0000 BFGS: 1599 13:52:18 -55.867682 0.0000 BFGS: 1600 13:52:18 -55.867682 0.0000 BFGS: 1601 13:52:18 -55.867682 0.0000 BFGS: 1602 13:52:18 -55.867682 0.0000 BFGS: 1603 13:52:18 -55.867682 0.0000 BFGS: 1604 13:52:18 -55.867682 0.0000 BFGS: 1605 13:52:18 -55.867682 0.0000 BFGS: 1606 13:52:19 -55.867682 0.0000 BFGS: 1607 13:52:19 -55.867682 0.0000 BFGS: 1608 13:52:19 -55.867682 0.0000 BFGS: 1609 13:52:19 -55.867682 0.0000 BFGS: 1610 13:52:19 -55.867682 0.0000 BFGS: 1611 13:52:19 -55.867682 0.0000 BFGS: 1612 13:52:20 -55.867682 0.0000 BFGS: 1613 13:52:20 -55.867682 0.0000 BFGS: 1614 13:52:20 -55.867682 0.0000 BFGS: 1615 13:52:20 -55.867682 0.0000 BFGS: 1616 13:52:20 -55.867682 0.0000 BFGS: 1617 13:52:20 -55.867682 0.0000 BFGS: 1618 13:52:21 -55.867682 0.0000 BFGS: 1619 13:52:21 -55.867682 0.0000 BFGS: 1620 13:52:21 -55.867682 0.0000 BFGS: 1621 13:52:22 -55.867682 0.0000 BFGS: 1622 13:52:22 -55.867682 0.0000 BFGS: 1623 13:52:22 -55.867682 0.0000 BFGS: 1624 13:52:22 -55.867682 0.0000 BFGS: 1625 13:52:22 -55.867682 0.0000 BFGS: 1626 13:52:23 -55.867682 0.0000 BFGS: 1627 13:52:23 -55.867682 0.0000 BFGS: 1628 13:52:23 -55.867682 0.0000 BFGS: 1629 13:52:23 -55.867682 0.0000 BFGS: 1630 13:52:23 -55.867682 0.0000 BFGS: 1631 13:52:24 -55.867682 0.0000 BFGS: 1632 13:52:24 -55.867682 0.0000 BFGS: 1633 13:52:24 -55.867682 0.0000 BFGS: 1634 13:52:24 -55.867682 0.0000 BFGS: 1635 13:52:25 -55.867682 0.0000 BFGS: 1636 13:52:25 -55.867682 0.0000 BFGS: 1637 13:52:25 -55.867682 0.0000 BFGS: 1638 13:52:25 -55.867682 0.0000 BFGS: 1639 13:52:25 -55.867682 0.0000 BFGS: 1640 13:52:25 -55.867682 0.0000 BFGS: 1641 13:52:25 -55.867682 0.0000 BFGS: 1642 13:52:26 -55.867682 0.0000 BFGS: 1643 13:52:26 -55.867682 0.0000 BFGS: 1644 13:52:26 -55.867682 0.0000 BFGS: 1645 13:52:27 -55.867682 0.0000 BFGS: 1646 13:52:27 -55.867682 0.0000 BFGS: 1647 13:52:27 -55.867682 0.0000 BFGS: 1648 13:52:27 -55.867682 0.0000 BFGS: 1649 13:52:27 -55.867682 0.0000 BFGS: 1650 13:52:27 -55.867682 0.0000 BFGS: 1651 13:52:27 -55.867682 0.0000 BFGS: 1652 13:52:28 -55.867682 0.0000 BFGS: 1653 13:52:28 -55.867682 0.0000 BFGS: 1654 13:52:28 -55.867682 0.0000 BFGS: 1655 13:52:28 -55.867682 0.0000 BFGS: 1656 13:52:28 -55.867682 0.0000 BFGS: 1657 13:52:28 -55.867682 0.0000 BFGS: 1658 13:52:29 -55.867682 0.0000 BFGS: 1659 13:52:29 -55.867682 0.0000 BFGS: 1660 13:52:29 -55.867682 0.0000 BFGS: 1661 13:52:29 -55.867682 0.0000 BFGS: 1662 13:52:29 -55.867682 0.0000 BFGS: 1663 13:52:29 -55.867682 0.0000 BFGS: 1664 13:52:29 -55.867682 0.0000 BFGS: 1665 13:52:30 -55.867682 0.0000 BFGS: 1666 13:52:30 -55.867682 0.0000 BFGS: 1667 13:52:30 -55.867682 0.0000 BFGS: 1668 13:52:30 -55.867682 0.0000 BFGS: 1669 13:52:30 -55.867682 0.0000 BFGS: 1670 13:52:31 -55.867682 0.0000 BFGS: 1671 13:52:31 -55.867682 0.0000 BFGS: 1672 13:52:31 -55.867682 0.0000 BFGS: 1673 13:52:31 -55.867682 0.0000 BFGS: 1674 13:52:31 -55.867682 0.0000 BFGS: 1675 13:52:31 -55.867682 0.0000 BFGS: 1676 13:52:31 -55.867682 0.0000 BFGS: 1677 13:52:31 -55.867682 0.0000 BFGS: 1678 13:52:32 -55.867682 0.0000 BFGS: 1679 13:52:32 -55.867682 0.0000 BFGS: 1680 13:52:32 -55.867682 0.0000 BFGS: 1681 13:52:33 -55.867682 0.0000 BFGS: 1682 13:52:33 -55.867682 0.0000 BFGS: 1683 13:52:33 -55.867682 0.0000 BFGS: 1684 13:52:33 -55.867682 0.0000 BFGS: 1685 13:52:33 -55.867682 0.0000 BFGS: 1686 13:52:33 -55.867682 0.0000 BFGS: 1687 13:52:34 -55.867682 0.0000 BFGS: 1688 13:52:34 -55.867682 0.0000 BFGS: 1689 13:52:34 -55.867682 0.0000 BFGS: 1690 13:52:35 -55.867682 0.0000 BFGS: 1691 13:52:35 -55.867682 0.0000 BFGS: 1692 13:52:35 -55.867682 0.0000 BFGS: 1693 13:52:35 -55.867682 0.0000 BFGS: 1694 13:52:35 -55.867682 0.0000 BFGS: 1695 13:52:35 -55.867682 0.0000 BFGS: 1696 13:52:35 -55.867682 0.0000 BFGS: 1697 13:52:35 -55.867682 0.0000 BFGS: 1698 13:52:36 -55.867682 0.0000 BFGS: 1699 13:52:36 -55.867682 0.0000 BFGS: 1700 13:52:36 -55.867682 0.0000 BFGS: 1701 13:52:36 -55.867682 0.0000 BFGS: 1702 13:52:36 -55.867682 0.0000 BFGS: 1703 13:52:36 -55.867682 0.0000 BFGS: 1704 13:52:37 -55.867682 0.0000 BFGS: 1705 13:52:37 -55.867682 0.0000 BFGS: 1706 13:52:37 -55.867682 0.0000 BFGS: 1707 13:52:37 -55.867682 0.0000 BFGS: 1708 13:52:37 -55.867682 0.0000 BFGS: 1709 13:52:37 -55.867682 0.0000 BFGS: 1710 13:52:37 -55.867682 0.0000 BFGS: 1711 13:52:37 -55.867682 0.0000 BFGS: 1712 13:52:38 -55.867682 0.0000 BFGS: 1713 13:52:38 -55.867682 0.0000 BFGS: 1714 13:52:38 -55.867682 0.0000 BFGS: 1715 13:52:38 -55.867682 0.0000 BFGS: 1716 13:52:38 -55.867682 0.0000 BFGS: 1717 13:52:38 -55.867682 0.0000 BFGS: 1718 13:52:38 -55.867682 0.0000 BFGS: 1719 13:52:38 -55.867682 0.0000 BFGS: 1720 13:52:39 -55.867682 0.0000 BFGS: 1721 13:52:39 -55.867682 0.0000 BFGS: 1722 13:52:39 -55.867682 0.0000 BFGS: 1723 13:52:39 -55.867682 0.0000 BFGS: 1724 13:52:39 -55.867682 0.0000 BFGS: 1725 13:52:40 -55.867682 0.0000 BFGS: 1726 13:52:40 -55.867682 0.0000 BFGS: 1727 13:52:40 -55.867682 0.0000 BFGS: 1728 13:52:40 -55.867682 0.0000 BFGS: 1729 13:52:40 -55.867682 0.0000 BFGS: 1730 13:52:40 -55.867682 0.0000 BFGS: 1731 13:52:40 -55.867682 0.0000 BFGS: 1732 13:52:40 -55.867682 0.0000 BFGS: 1733 13:52:41 -55.867682 0.0000 BFGS: 1734 13:52:41 -55.867682 0.0000 BFGS: 1735 13:52:41 -55.867682 0.0000 BFGS: 1736 13:52:41 -55.867682 0.0000 BFGS: 1737 13:52:41 -55.867682 0.0000 BFGS: 1738 13:52:41 -55.867682 0.0000 BFGS: 1739 13:52:41 -55.867682 0.0000 BFGS: 1740 13:52:42 -55.867682 0.0000 BFGS: 1741 13:52:42 -55.867682 0.0000 BFGS: 1742 13:52:42 -55.867682 0.0000 BFGS: 1743 13:52:42 -55.867682 0.0000 BFGS: 1744 13:52:42 -55.867682 0.0000 BFGS: 1745 13:52:42 -55.867682 0.0000 BFGS: 1746 13:52:42 -55.867682 0.0000 BFGS: 1747 13:52:43 -55.867682 0.0000 BFGS: 1748 13:52:43 -55.867682 0.0000 BFGS: 1749 13:52:43 -55.867682 0.0000 BFGS: 1750 13:52:43 -55.867682 0.0000 BFGS: 1751 13:52:43 -55.867682 0.0000 BFGS: 1752 13:52:44 -55.867682 0.0000 BFGS: 1753 13:52:44 -55.867682 0.0000 BFGS: 1754 13:52:44 -55.867682 0.0000 BFGS: 1755 13:52:44 -55.867682 0.0000 BFGS: 1756 13:52:44 -55.867682 0.0000 BFGS: 1757 13:52:44 -55.867682 0.0000 BFGS: 1758 13:52:44 -55.867682 0.0000 BFGS: 1759 13:52:44 -55.867682 0.0000 BFGS: 1760 13:52:45 -55.867682 0.0000 BFGS: 1761 13:52:45 -55.867682 0.0000 BFGS: 1762 13:52:45 -55.867682 0.0000 BFGS: 1763 13:52:46 -55.867682 0.0000 BFGS: 1764 13:52:46 -55.867682 0.0000 BFGS: 1765 13:52:46 -55.867682 0.0000 BFGS: 1766 13:52:46 -55.867682 0.0000 BFGS: 1767 13:52:47 -55.867682 0.0000 BFGS: 1768 13:52:47 -55.867682 0.0000 BFGS: 1769 13:52:47 -55.867682 0.0000 BFGS: 1770 13:52:47 -55.867682 0.0000 BFGS: 1771 13:52:47 -55.867682 0.0000 BFGS: 1772 13:52:47 -55.867682 0.0000 Minimization converged after 1772 steps. Maximum force component: 6.890438420276711e-09 eV/Angstrom Maximum stress component: 3.529082783381235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[7.21457616e-15 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [8.39059179e-01 5.10500493e-01 6.99979629e-01] [1.60940821e-01 4.89499507e-01 3.00020371e-01] [3.35127208e-01 9.52568184e-01 1.83099524e-01] [6.64872792e-01 4.74318163e-02 8.16900476e-01] [2.28106585e-01 3.32088718e-01 3.48135922e-02] [7.71893415e-01 6.67911282e-01 9.65186408e-01] [7.21669197e-01 8.89675286e-01 5.73629630e-01] [2.78330803e-01 1.10324714e-01 4.26370370e-01] [9.11948889e-01 3.54708680e-01 3.99318264e-01] [8.80511107e-02 6.45291320e-01 6.00681736e-01] [3.79666960e-01 9.03405683e-01 8.41802325e-01] [6.20333040e-01 9.65943172e-02 1.58197675e-01] [5.66718384e-01 3.33651176e-01 4.58354492e-01] [4.33281616e-01 6.66348824e-01 5.41645508e-01] [9.87961570e-03 8.85216036e-01 2.02586876e-01] [9.90120384e-01 1.14783964e-01 7.97413124e-01] [6.38039015e-01 6.86879873e-01 2.79441970e-01] [3.61960985e-01 3.13120127e-01 7.20558030e-01] [1.64944682e-01 7.09942265e-01 9.89882645e-01] [8.35055318e-01 2.90057735e-01 1.01173553e-02]] cellpar = Cell([[8.492049923633354, -0.17515324379839134, -0.014409744523578126], [1.1692601987958726, 8.468862398625438, -0.030641642277175765], [-4.2344642351402335, 2.3800887310047534, 6.833502776884749]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.63735769e-09 2.60255008e-09 -4.53745387e-09] [ 6.63735769e-09 -2.60255008e-09 4.53745387e-09] [-3.27219765e-09 4.77108346e-10 6.89043842e-09] [ 3.27219765e-09 -4.77108346e-10 -6.89043842e-09] [-2.15257506e-09 -7.11872497e-10 -2.57636378e-09] [ 2.15257506e-09 7.11872497e-10 2.57636378e-09] [ 1.74711816e-09 -5.81495768e-09 -5.19432274e-10] [-1.74711816e-09 5.81495768e-09 5.19432274e-10] [ 2.90660311e-09 -3.76629708e-09 3.39487017e-09] [-2.90660311e-09 3.76629708e-09 -3.39487017e-09] [ 3.02905452e-09 2.85686871e-09 -3.45540160e-09] [-3.02905452e-09 -2.85686871e-09 3.45540160e-09] [ 2.79373787e-09 -5.65014953e-09 2.65081413e-09] [-2.79373787e-09 5.65014953e-09 -2.65081413e-09] [ 2.74085719e-10 3.43369069e-09 -2.90198838e-09] [-2.74085719e-10 -3.43369069e-09 2.90198838e-09] [-9.98103072e-10 3.77364210e-09 -8.33102120e-11] [ 9.98103072e-10 -3.77364210e-09 8.33102120e-11] [ 1.90701101e-09 8.18342761e-11 2.28485428e-09] [-1.90701101e-09 -8.18342761e-11 -2.28485428e-09]] stress = [-2.12737233e-10 -7.05429605e-11 -3.52908278e-10 1.69171860e-10 -4.25710297e-11 1.46084140e-10] energy per atom = -2.539440095285441 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B8_aP22_2_be2i_8i, while relaxed is A3B8_aP22_2_ae2i_8i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.