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 09:12:11 -41.280817 2.558936 BFGS: 1 09:12:11 -41.570739 2.562433 BFGS: 2 09:12:11 -41.967008 2.566083 BFGS: 3 09:12:11 -42.365028 2.567434 BFGS: 4 09:12:11 -42.765334 2.565815 BFGS: 5 09:12:11 -43.167923 2.559221 BFGS: 6 09:12:11 -43.567345 2.545997 BFGS: 7 09:12:12 -43.955205 2.534759 BFGS: 8 09:12:12 -44.336633 2.517253 BFGS: 9 09:12:12 -44.706677 2.493851 BFGS: 10 09:12:12 -45.064305 2.473252 BFGS: 11 09:12:12 -45.411031 2.449885 BFGS: 12 09:12:12 -45.747095 2.423723 BFGS: 13 09:12:12 -46.073805 2.394328 BFGS: 14 09:12:12 -46.391908 2.361970 BFGS: 15 09:12:12 -46.702372 2.326079 BFGS: 16 09:12:12 -47.006097 2.287470 BFGS: 17 09:12:12 -47.303987 2.245610 BFGS: 18 09:12:12 -47.596756 2.200477 BFGS: 19 09:12:12 -47.885015 2.152396 BFGS: 20 09:12:13 -48.168923 2.102204 BFGS: 21 09:12:13 -48.448794 2.049001 BFGS: 22 09:12:13 -48.725223 1.994109 BFGS: 23 09:12:13 -48.998432 1.936965 BFGS: 24 09:12:14 -49.268841 1.878688 BFGS: 25 09:12:14 -49.536656 1.819169 BFGS: 26 09:12:14 -49.802379 1.758165 BFGS: 27 09:12:14 -50.066213 1.695925 BFGS: 28 09:12:15 -50.328732 1.633170 BFGS: 29 09:12:15 -50.590366 1.570694 BFGS: 30 09:12:15 -50.851535 1.514511 BFGS: 31 09:12:15 -51.112636 1.460036 BFGS: 32 09:12:16 -51.374293 1.404145 BFGS: 33 09:12:16 -51.636946 1.346360 BFGS: 34 09:12:16 -51.900916 1.310655 BFGS: 35 09:12:16 -52.166585 1.305073 BFGS: 36 09:12:17 -52.433992 1.294089 BFGS: 37 09:12:17 -52.703374 1.276241 BFGS: 38 09:12:17 -52.974474 1.250644 BFGS: 39 09:12:18 -53.246704 1.215373 BFGS: 40 09:12:18 -53.518429 1.169300 BFGS: 41 09:12:18 -53.784277 1.110874 BFGS: 42 09:12:18 -54.039711 1.040402 BFGS: 43 09:12:18 -54.280669 0.959629 BFGS: 44 09:12:19 -54.502963 0.872914 BFGS: 45 09:12:19 -54.702746 0.788644 BFGS: 46 09:12:19 -54.876719 0.722620 BFGS: 47 09:12:19 -55.024656 0.672017 BFGS: 48 09:12:19 -55.148618 0.644851 BFGS: 49 09:12:19 -55.253072 0.615023 BFGS: 50 09:12:20 -55.343561 0.628081 BFGS: 51 09:12:20 -55.424599 0.597825 BFGS: 52 09:12:20 -55.498679 0.486339 BFGS: 53 09:12:20 -55.545003 0.441503 BFGS: 54 09:12:20 -55.581591 0.341028 BFGS: 55 09:12:20 -55.601032 0.271640 BFGS: 56 09:12:21 -55.619321 0.215353 BFGS: 57 09:12:21 -55.635170 0.205680 BFGS: 58 09:12:21 -55.652564 0.226187 BFGS: 59 09:12:21 -55.663731 0.189878 BFGS: 60 09:12:21 -55.673290 0.179970 BFGS: 61 09:12:22 -55.683279 0.156878 BFGS: 62 09:12:22 -55.693323 0.176260 BFGS: 63 09:12:22 -55.701644 0.162071 BFGS: 64 09:12:22 -55.709475 0.159038 BFGS: 65 09:12:22 -55.719052 0.166237 BFGS: 66 09:12:23 -55.730457 0.177871 BFGS: 67 09:12:23 -55.743750 0.254248 BFGS: 68 09:12:23 -55.755641 0.261332 BFGS: 69 09:12:23 -55.766041 0.186299 BFGS: 70 09:12:24 -55.774096 0.158952 BFGS: 71 09:12:24 -55.781406 0.155694 BFGS: 72 09:12:24 -55.789461 0.221181 BFGS: 73 09:12:24 -55.798973 0.240205 BFGS: 74 09:12:25 -55.809242 0.207203 BFGS: 75 09:12:25 -55.819905 0.193127 BFGS: 76 09:12:25 -55.829838 0.231673 BFGS: 77 09:12:25 -55.838510 0.184278 BFGS: 78 09:12:26 -55.845908 0.151104 BFGS: 79 09:12:26 -55.850747 0.122301 BFGS: 80 09:12:26 -55.854147 0.105357 BFGS: 81 09:12:26 -55.857057 0.095878 BFGS: 82 09:12:26 -55.859438 0.070730 BFGS: 83 09:12:27 -55.860873 0.064331 BFGS: 84 09:12:27 -55.861707 0.057569 BFGS: 85 09:12:27 -55.862426 0.060953 BFGS: 86 09:12:27 -55.863303 0.046994 BFGS: 87 09:12:28 -55.864139 0.056615 BFGS: 88 09:12:28 -55.864696 0.046787 BFGS: 89 09:12:28 -55.865101 0.036775 BFGS: 90 09:12:28 -55.865434 0.030497 BFGS: 91 09:12:28 -55.865730 0.025905 BFGS: 92 09:12:29 -55.865944 0.026668 BFGS: 93 09:12:29 -55.866155 0.026759 BFGS: 94 09:12:29 -55.866382 0.024399 BFGS: 95 09:12:29 -55.866596 0.023251 BFGS: 96 09:12:30 -55.866757 0.022577 BFGS: 97 09:12:30 -55.866877 0.018595 BFGS: 98 09:12:30 -55.866980 0.016574 BFGS: 99 09:12:30 -55.867076 0.018525 BFGS: 100 09:12:30 -55.867163 0.017496 BFGS: 101 09:12:31 -55.867237 0.019407 BFGS: 102 09:12:31 -55.867295 0.016707 BFGS: 103 09:12:31 -55.867336 0.011850 BFGS: 104 09:12:31 -55.867364 0.008445 BFGS: 105 09:12:31 -55.867393 0.009086 BFGS: 106 09:12:32 -55.867421 0.009168 BFGS: 107 09:12:32 -55.867448 0.008108 BFGS: 108 09:12:32 -55.867468 0.009991 BFGS: 109 09:12:32 -55.867485 0.008727 BFGS: 110 09:12:33 -55.867502 0.008961 BFGS: 111 09:12:33 -55.867522 0.010431 BFGS: 112 09:12:34 -55.867543 0.010699 BFGS: 113 09:12:34 -55.867567 0.012729 BFGS: 114 09:12:34 -55.867595 0.011183 BFGS: 115 09:12:34 -55.867620 0.009840 BFGS: 116 09:12:35 -55.867636 0.007542 BFGS: 117 09:12:35 -55.867646 0.005213 BFGS: 118 09:12:35 -55.867654 0.004805 BFGS: 119 09:12:35 -55.867662 0.004122 BFGS: 120 09:12:36 -55.867667 0.003295 BFGS: 121 09:12:36 -55.867670 0.003167 BFGS: 122 09:12:36 -55.867672 0.002501 BFGS: 123 09:12:36 -55.867674 0.001989 BFGS: 124 09:12:36 -55.867675 0.001858 BFGS: 125 09:12:37 -55.867676 0.001623 BFGS: 126 09:12:37 -55.867677 0.001567 BFGS: 127 09:12:37 -55.867678 0.001378 BFGS: 128 09:12:37 -55.867679 0.001578 BFGS: 129 09:12:38 -55.867679 0.001715 BFGS: 130 09:12:38 -55.867680 0.001473 BFGS: 131 09:12:38 -55.867680 0.001313 BFGS: 132 09:12:38 -55.867681 0.001173 BFGS: 133 09:12:39 -55.867681 0.000972 BFGS: 134 09:12:39 -55.867681 0.001016 BFGS: 135 09:12:39 -55.867681 0.000997 BFGS: 136 09:12:40 -55.867681 0.000731 BFGS: 137 09:12:40 -55.867682 0.000592 BFGS: 138 09:12:40 -55.867682 0.000529 BFGS: 139 09:12:41 -55.867682 0.000477 BFGS: 140 09:12:41 -55.867682 0.000404 BFGS: 141 09:12:41 -55.867682 0.000318 BFGS: 142 09:12:41 -55.867682 0.000351 BFGS: 143 09:12:41 -55.867682 0.000371 BFGS: 144 09:12:41 -55.867682 0.000363 BFGS: 145 09:12:42 -55.867682 0.000325 BFGS: 146 09:12:42 -55.867682 0.000287 BFGS: 147 09:12:42 -55.867682 0.000216 BFGS: 148 09:12:42 -55.867682 0.000258 BFGS: 149 09:12:42 -55.867682 0.000274 BFGS: 150 09:12:43 -55.867682 0.000249 BFGS: 151 09:12:43 -55.867682 0.000274 BFGS: 152 09:12:43 -55.867682 0.000232 BFGS: 153 09:12:43 -55.867682 0.000160 BFGS: 154 09:12:43 -55.867682 0.000109 BFGS: 155 09:12:43 -55.867682 0.000107 BFGS: 156 09:12:44 -55.867682 0.000108 BFGS: 157 09:12:44 -55.867682 0.000101 BFGS: 158 09:12:44 -55.867682 0.000081 BFGS: 159 09:12:44 -55.867682 0.000078 BFGS: 160 09:12:45 -55.867682 0.000056 BFGS: 161 09:12:45 -55.867682 0.000050 BFGS: 162 09:12:45 -55.867682 0.000048 BFGS: 163 09:12:45 -55.867682 0.000041 BFGS: 164 09:12:45 -55.867682 0.000027 BFGS: 165 09:12:45 -55.867682 0.000020 BFGS: 166 09:12:45 -55.867682 0.000015 BFGS: 167 09:12:45 -55.867682 0.000012 BFGS: 168 09:12:45 -55.867682 0.000011 BFGS: 169 09:12:46 -55.867682 0.000010 BFGS: 170 09:12:46 -55.867682 0.000011 BFGS: 171 09:12:46 -55.867682 0.000009 BFGS: 172 09:12:46 -55.867682 0.000006 BFGS: 173 09:12:46 -55.867682 0.000005 BFGS: 174 09:12:47 -55.867682 0.000005 BFGS: 175 09:12:47 -55.867682 0.000005 BFGS: 176 09:12:47 -55.867682 0.000005 BFGS: 177 09:12:47 -55.867682 0.000005 BFGS: 178 09:12:47 -55.867682 0.000005 BFGS: 179 09:12:47 -55.867682 0.000005 BFGS: 180 09:12:48 -55.867682 0.000005 BFGS: 181 09:12:48 -55.867682 0.000005 BFGS: 182 09:12:48 -55.867682 0.000005 BFGS: 183 09:12:48 -55.867682 0.000005 BFGS: 184 09:12:48 -55.867682 0.000005 BFGS: 185 09:12:48 -55.867682 0.000005 BFGS: 186 09:12:48 -55.867682 0.000005 BFGS: 187 09:12:48 -55.867682 0.000005 BFGS: 188 09:12:49 -55.867682 0.000005 BFGS: 189 09:12:49 -55.867682 0.000004 BFGS: 190 09:12:49 -55.867682 0.000004 BFGS: 191 09:12:49 -55.867682 0.000004 BFGS: 192 09:12:49 -55.867682 0.000004 BFGS: 193 09:12:50 -55.867682 0.000004 BFGS: 194 09:12:50 -55.867682 0.000004 BFGS: 195 09:12:50 -55.867682 0.000004 BFGS: 196 09:12:51 -55.867682 0.000004 BFGS: 197 09:12:51 -55.867682 0.000004 BFGS: 198 09:12:51 -55.867682 0.000004 BFGS: 199 09:12:51 -55.867682 0.000004 BFGS: 200 09:12:51 -55.867682 0.000004 BFGS: 201 09:12:51 -55.867682 0.000004 BFGS: 202 09:12:51 -55.867682 0.000004 BFGS: 203 09:12:51 -55.867682 0.000004 BFGS: 204 09:12:52 -55.867682 0.000004 BFGS: 205 09:12:52 -55.867682 0.000004 BFGS: 206 09:12:52 -55.867682 0.000004 BFGS: 207 09:12:52 -55.867682 0.000004 BFGS: 208 09:12:52 -55.867682 0.000004 BFGS: 209 09:12:52 -55.867682 0.000004 BFGS: 210 09:12:52 -55.867682 0.000004 BFGS: 211 09:12:53 -55.867682 0.000004 BFGS: 212 09:12:53 -55.867682 0.000004 BFGS: 213 09:12:53 -55.867682 0.000004 BFGS: 214 09:12:53 -55.867682 0.000004 BFGS: 215 09:12:53 -55.867682 0.000004 BFGS: 216 09:12:54 -55.867682 0.000004 BFGS: 217 09:12:54 -55.867682 0.000004 BFGS: 218 09:12:54 -55.867682 0.000004 BFGS: 219 09:12:54 -55.867682 0.000004 BFGS: 220 09:12:55 -55.867682 0.000004 BFGS: 221 09:12:55 -55.867682 0.000004 BFGS: 222 09:12:55 -55.867682 0.000004 BFGS: 223 09:12:56 -55.867682 0.000004 BFGS: 224 09:12:56 -55.867682 0.000004 BFGS: 225 09:12:56 -55.867682 0.000004 BFGS: 226 09:12:56 -55.867682 0.000004 BFGS: 227 09:12:57 -55.867682 0.000004 BFGS: 228 09:12:57 -55.867682 0.000004 BFGS: 229 09:12:57 -55.867682 0.000004 BFGS: 230 09:12:57 -55.867682 0.000004 BFGS: 231 09:12:57 -55.867682 0.000004 BFGS: 232 09:12:58 -55.867682 0.000004 BFGS: 233 09:12:58 -55.867682 0.000004 BFGS: 234 09:12:58 -55.867682 0.000004 BFGS: 235 09:12:58 -55.867682 0.000004 BFGS: 236 09:12:59 -55.867682 0.000004 BFGS: 237 09:12:59 -55.867682 0.000004 BFGS: 238 09:12:59 -55.867682 0.000004 BFGS: 239 09:12:59 -55.867682 0.000004 BFGS: 240 09:12:59 -55.867682 0.000004 BFGS: 241 09:13:00 -55.867682 0.000004 BFGS: 242 09:13:00 -55.867682 0.000004 BFGS: 243 09:13:00 -55.867682 0.000004 BFGS: 244 09:13:00 -55.867682 0.000004 BFGS: 245 09:13:01 -55.867682 0.000004 BFGS: 246 09:13:01 -55.867682 0.000004 BFGS: 247 09:13:01 -55.867682 0.000004 BFGS: 248 09:13:01 -55.867682 0.000004 BFGS: 249 09:13:01 -55.867682 0.000004 BFGS: 250 09:13:02 -55.867682 0.000004 BFGS: 251 09:13:02 -55.867682 0.000004 BFGS: 252 09:13:02 -55.867682 0.000004 BFGS: 253 09:13:02 -55.867682 0.000003 BFGS: 254 09:13:02 -55.867682 0.000003 BFGS: 255 09:13:03 -55.867682 0.000003 BFGS: 256 09:13:03 -55.867682 0.000003 BFGS: 257 09:13:03 -55.867682 0.000003 BFGS: 258 09:13:03 -55.867682 0.000003 BFGS: 259 09:13:03 -55.867682 0.000003 BFGS: 260 09:13:04 -55.867682 0.000003 BFGS: 261 09:13:04 -55.867682 0.000003 BFGS: 262 09:13:04 -55.867682 0.000003 BFGS: 263 09:13:04 -55.867682 0.000003 BFGS: 264 09:13:04 -55.867682 0.000003 BFGS: 265 09:13:05 -55.867682 0.000003 BFGS: 266 09:13:05 -55.867682 0.000003 BFGS: 267 09:13:05 -55.867682 0.000003 BFGS: 268 09:13:05 -55.867682 0.000003 BFGS: 269 09:13:05 -55.867682 0.000003 BFGS: 270 09:13:05 -55.867682 0.000003 BFGS: 271 09:13:06 -55.867682 0.000003 BFGS: 272 09:13:06 -55.867682 0.000003 BFGS: 273 09:13:06 -55.867682 0.000003 BFGS: 274 09:13:06 -55.867682 0.000003 BFGS: 275 09:13:07 -55.867682 0.000003 BFGS: 276 09:13:07 -55.867682 0.000003 BFGS: 277 09:13:07 -55.867682 0.000003 BFGS: 278 09:13:07 -55.867682 0.000003 BFGS: 279 09:13:08 -55.867682 0.000003 BFGS: 280 09:13:08 -55.867682 0.000003 BFGS: 281 09:13:08 -55.867682 0.000003 BFGS: 282 09:13:08 -55.867682 0.000003 BFGS: 283 09:13:08 -55.867682 0.000003 BFGS: 284 09:13:08 -55.867682 0.000003 BFGS: 285 09:13:09 -55.867682 0.000003 BFGS: 286 09:13:09 -55.867682 0.000003 BFGS: 287 09:13:09 -55.867682 0.000003 BFGS: 288 09:13:09 -55.867682 0.000003 BFGS: 289 09:13:09 -55.867682 0.000003 BFGS: 290 09:13:09 -55.867682 0.000003 BFGS: 291 09:13:09 -55.867682 0.000003 BFGS: 292 09:13:10 -55.867682 0.000003 BFGS: 293 09:13:10 -55.867682 0.000003 BFGS: 294 09:13:10 -55.867682 0.000003 BFGS: 295 09:13:11 -55.867682 0.000003 BFGS: 296 09:13:11 -55.867682 0.000003 BFGS: 297 09:13:11 -55.867682 0.000003 BFGS: 298 09:13:11 -55.867682 0.000003 BFGS: 299 09:13:11 -55.867682 0.000003 BFGS: 300 09:13:12 -55.867682 0.000003 BFGS: 301 09:13:12 -55.867682 0.000003 BFGS: 302 09:13:12 -55.867682 0.000003 BFGS: 303 09:13:12 -55.867682 0.000003 BFGS: 304 09:13:12 -55.867682 0.000003 BFGS: 305 09:13:12 -55.867682 0.000003 BFGS: 306 09:13:12 -55.867682 0.000003 BFGS: 307 09:13:13 -55.867682 0.000003 BFGS: 308 09:13:13 -55.867682 0.000003 BFGS: 309 09:13:13 -55.867682 0.000003 BFGS: 310 09:13:13 -55.867682 0.000003 BFGS: 311 09:13:13 -55.867682 0.000003 BFGS: 312 09:13:13 -55.867682 0.000003 BFGS: 313 09:13:14 -55.867682 0.000003 BFGS: 314 09:13:14 -55.867682 0.000003 BFGS: 315 09:13:14 -55.867682 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09:16:17 -55.867682 0.000000 BFGS: 1505 09:16:17 -55.867682 0.000000 BFGS: 1506 09:16:17 -55.867682 0.000000 BFGS: 1507 09:16:17 -55.867682 0.000000 BFGS: 1508 09:16:18 -55.867682 0.000000 BFGS: 1509 09:16:18 -55.867682 0.000000 BFGS: 1510 09:16:18 -55.867682 0.000000 BFGS: 1511 09:16:18 -55.867682 0.000000 BFGS: 1512 09:16:18 -55.867682 0.000000 BFGS: 1513 09:16:18 -55.867682 0.000000 BFGS: 1514 09:16:18 -55.867682 0.000000 BFGS: 1515 09:16:18 -55.867682 0.000000 BFGS: 1516 09:16:19 -55.867682 0.000000 BFGS: 1517 09:16:19 -55.867682 0.000000 BFGS: 1518 09:16:19 -55.867682 0.000000 BFGS: 1519 09:16:19 -55.867682 0.000000 BFGS: 1520 09:16:19 -55.867682 0.000000 BFGS: 1521 09:16:19 -55.867682 0.000000 BFGS: 1522 09:16:19 -55.867682 0.000000 BFGS: 1523 09:16:19 -55.867682 0.000000 BFGS: 1524 09:16:19 -55.867682 0.000000 BFGS: 1525 09:16:19 -55.867682 0.000000 BFGS: 1526 09:16:19 -55.867682 0.000000 BFGS: 1527 09:16:19 -55.867682 0.000000 BFGS: 1528 09:16:19 -55.867682 0.000000 BFGS: 1529 09:16:20 -55.867682 0.000000 BFGS: 1530 09:16:20 -55.867682 0.000000 BFGS: 1531 09:16:20 -55.867682 0.000000 BFGS: 1532 09:16:20 -55.867682 0.000000 BFGS: 1533 09:16:20 -55.867682 0.000000 BFGS: 1534 09:16:20 -55.867682 0.000000 BFGS: 1535 09:16:20 -55.867682 0.000000 BFGS: 1536 09:16:20 -55.867682 0.000000 BFGS: 1537 09:16:21 -55.867682 0.000000 BFGS: 1538 09:16:21 -55.867682 0.000000 BFGS: 1539 09:16:21 -55.867682 0.000000 BFGS: 1540 09:16:21 -55.867682 0.000000 BFGS: 1541 09:16:21 -55.867682 0.000000 BFGS: 1542 09:16:21 -55.867682 0.000000 BFGS: 1543 09:16:21 -55.867682 0.000000 BFGS: 1544 09:16:21 -55.867682 0.000000 BFGS: 1545 09:16:21 -55.867682 0.000000 BFGS: 1546 09:16:21 -55.867682 0.000000 BFGS: 1547 09:16:21 -55.867682 0.000000 BFGS: 1548 09:16:21 -55.867682 0.000000 BFGS: 1549 09:16:21 -55.867682 0.000000 BFGS: 1550 09:16:21 -55.867682 0.000000 BFGS: 1551 09:16:22 -55.867682 0.000000 BFGS: 1552 09:16:22 -55.867682 0.000000 BFGS: 1553 09:16:22 -55.867682 0.000000 BFGS: 1554 09:16:22 -55.867682 0.000000 BFGS: 1555 09:16:22 -55.867682 0.000000 BFGS: 1556 09:16:22 -55.867682 0.000000 BFGS: 1557 09:16:22 -55.867682 0.000000 BFGS: 1558 09:16:22 -55.867682 0.000000 BFGS: 1559 09:16:22 -55.867682 0.000000 BFGS: 1560 09:16:22 -55.867682 0.000000 BFGS: 1561 09:16:23 -55.867682 0.000000 BFGS: 1562 09:16:23 -55.867682 0.000000 BFGS: 1563 09:16:23 -55.867682 0.000000 BFGS: 1564 09:16:23 -55.867682 0.000000 BFGS: 1565 09:16:23 -55.867682 0.000000 BFGS: 1566 09:16:23 -55.867682 0.000000 BFGS: 1567 09:16:23 -55.867682 0.000000 BFGS: 1568 09:16:23 -55.867682 0.000000 BFGS: 1569 09:16:23 -55.867682 0.000000 BFGS: 1570 09:16:23 -55.867682 0.000000 BFGS: 1571 09:16:23 -55.867682 0.000000 BFGS: 1572 09:16:24 -55.867682 0.000000 BFGS: 1573 09:16:24 -55.867682 0.000000 BFGS: 1574 09:16:24 -55.867682 0.000000 BFGS: 1575 09:16:24 -55.867682 0.000000 BFGS: 1576 09:16:24 -55.867682 0.000000 BFGS: 1577 09:16:24 -55.867682 0.000000 BFGS: 1578 09:16:24 -55.867682 0.000000 BFGS: 1579 09:16:24 -55.867682 0.000000 BFGS: 1580 09:16:25 -55.867682 0.000000 BFGS: 1581 09:16:25 -55.867682 0.000000 BFGS: 1582 09:16:25 -55.867682 0.000000 BFGS: 1583 09:16:25 -55.867682 0.000000 BFGS: 1584 09:16:25 -55.867682 0.000000 BFGS: 1585 09:16:26 -55.867682 0.000000 BFGS: 1586 09:16:26 -55.867682 0.000000 BFGS: 1587 09:16:26 -55.867682 0.000000 BFGS: 1588 09:16:26 -55.867682 0.000000 BFGS: 1589 09:16:26 -55.867682 0.000000 BFGS: 1590 09:16:26 -55.867682 0.000000 BFGS: 1591 09:16:26 -55.867682 0.000000 BFGS: 1592 09:16:27 -55.867682 0.000000 BFGS: 1593 09:16:27 -55.867682 0.000000 BFGS: 1594 09:16:27 -55.867682 0.000000 BFGS: 1595 09:16:27 -55.867682 0.000000 BFGS: 1596 09:16:27 -55.867682 0.000000 BFGS: 1597 09:16:27 -55.867682 0.000000 BFGS: 1598 09:16:28 -55.867682 0.000000 BFGS: 1599 09:16:28 -55.867682 0.000000 BFGS: 1600 09:16:28 -55.867682 0.000000 BFGS: 1601 09:16:28 -55.867682 0.000000 BFGS: 1602 09:16:28 -55.867682 0.000000 BFGS: 1603 09:16:28 -55.867682 0.000000 BFGS: 1604 09:16:28 -55.867682 0.000000 BFGS: 1605 09:16:29 -55.867682 0.000000 BFGS: 1606 09:16:29 -55.867682 0.000000 BFGS: 1607 09:16:29 -55.867682 0.000000 BFGS: 1608 09:16:29 -55.867682 0.000000 BFGS: 1609 09:16:29 -55.867682 0.000000 BFGS: 1610 09:16:30 -55.867682 0.000000 BFGS: 1611 09:16:30 -55.867682 0.000000 BFGS: 1612 09:16:30 -55.867682 0.000000 BFGS: 1613 09:16:30 -55.867682 0.000000 BFGS: 1614 09:16:30 -55.867682 0.000000 BFGS: 1615 09:16:31 -55.867682 0.000000 BFGS: 1616 09:16:31 -55.867682 0.000000 BFGS: 1617 09:16:31 -55.867682 0.000000 BFGS: 1618 09:16:31 -55.867682 0.000000 BFGS: 1619 09:16:31 -55.867682 0.000000 BFGS: 1620 09:16:32 -55.867682 0.000000 BFGS: 1621 09:16:32 -55.867682 0.000000 BFGS: 1622 09:16:32 -55.867682 0.000000 BFGS: 1623 09:16:32 -55.867682 0.000000 BFGS: 1624 09:16:32 -55.867682 0.000000 BFGS: 1625 09:16:32 -55.867682 0.000000 BFGS: 1626 09:16:32 -55.867682 0.000000 BFGS: 1627 09:16:32 -55.867682 0.000000 BFGS: 1628 09:16:32 -55.867682 0.000000 BFGS: 1629 09:16:33 -55.867682 0.000000 BFGS: 1630 09:16:33 -55.867682 0.000000 BFGS: 1631 09:16:33 -55.867682 0.000000 BFGS: 1632 09:16:33 -55.867682 0.000000 BFGS: 1633 09:16:33 -55.867682 0.000000 BFGS: 1634 09:16:33 -55.867682 0.000000 BFGS: 1635 09:16:34 -55.867682 0.000000 BFGS: 1636 09:16:34 -55.867682 0.000000 BFGS: 1637 09:16:34 -55.867682 0.000000 BFGS: 1638 09:16:34 -55.867682 0.000000 BFGS: 1639 09:16:34 -55.867682 0.000000 BFGS: 1640 09:16:34 -55.867682 0.000000 BFGS: 1641 09:16:35 -55.867682 0.000000 BFGS: 1642 09:16:35 -55.867682 0.000000 BFGS: 1643 09:16:35 -55.867682 0.000000 BFGS: 1644 09:16:35 -55.867682 0.000000 BFGS: 1645 09:16:36 -55.867682 0.000000 BFGS: 1646 09:16:36 -55.867682 0.000000 BFGS: 1647 09:16:36 -55.867682 0.000000 BFGS: 1648 09:16:36 -55.867682 0.000000 BFGS: 1649 09:16:36 -55.867682 0.000000 BFGS: 1650 09:16:36 -55.867682 0.000000 BFGS: 1651 09:16:36 -55.867682 0.000000 BFGS: 1652 09:16:36 -55.867682 0.000000 BFGS: 1653 09:16:36 -55.867682 0.000000 BFGS: 1654 09:16:36 -55.867682 0.000000 BFGS: 1655 09:16:37 -55.867682 0.000000 BFGS: 1656 09:16:37 -55.867682 0.000000 BFGS: 1657 09:16:37 -55.867682 0.000000 BFGS: 1658 09:16:37 -55.867682 0.000000 BFGS: 1659 09:16:37 -55.867682 0.000000 BFGS: 1660 09:16:37 -55.867682 0.000000 BFGS: 1661 09:16:38 -55.867682 0.000000 BFGS: 1662 09:16:38 -55.867682 0.000000 BFGS: 1663 09:16:38 -55.867682 0.000000 BFGS: 1664 09:16:38 -55.867682 0.000000 BFGS: 1665 09:16:38 -55.867682 0.000000 BFGS: 1666 09:16:38 -55.867682 0.000000 BFGS: 1667 09:16:38 -55.867682 0.000000 BFGS: 1668 09:16:39 -55.867682 0.000000 BFGS: 1669 09:16:39 -55.867682 0.000000 BFGS: 1670 09:16:39 -55.867682 0.000000 BFGS: 1671 09:16:39 -55.867682 0.000000 BFGS: 1672 09:16:39 -55.867682 0.000000 BFGS: 1673 09:16:39 -55.867682 0.000000 BFGS: 1674 09:16:39 -55.867682 0.000000 BFGS: 1675 09:16:39 -55.867682 0.000000 BFGS: 1676 09:16:39 -55.867682 0.000000 BFGS: 1677 09:16:39 -55.867682 0.000000 BFGS: 1678 09:16:40 -55.867682 0.000000 BFGS: 1679 09:16:40 -55.867682 0.000000 BFGS: 1680 09:16:40 -55.867682 0.000000 BFGS: 1681 09:16:40 -55.867682 0.000000 BFGS: 1682 09:16:40 -55.867682 0.000000 BFGS: 1683 09:16:40 -55.867682 0.000000 BFGS: 1684 09:16:40 -55.867682 0.000000 BFGS: 1685 09:16:41 -55.867682 0.000000 BFGS: 1686 09:16:41 -55.867682 0.000000 BFGS: 1687 09:16:41 -55.867682 0.000000 BFGS: 1688 09:16:41 -55.867682 0.000000 BFGS: 1689 09:16:41 -55.867682 0.000000 BFGS: 1690 09:16:41 -55.867682 0.000000 BFGS: 1691 09:16:41 -55.867682 0.000000 BFGS: 1692 09:16:41 -55.867682 0.000000 BFGS: 1693 09:16:41 -55.867682 0.000000 BFGS: 1694 09:16:42 -55.867682 0.000000 BFGS: 1695 09:16:42 -55.867682 0.000000 BFGS: 1696 09:16:42 -55.867682 0.000000 BFGS: 1697 09:16:42 -55.867682 0.000000 BFGS: 1698 09:16:42 -55.867682 0.000000 BFGS: 1699 09:16:42 -55.867682 0.000000 BFGS: 1700 09:16:43 -55.867682 0.000000 BFGS: 1701 09:16:43 -55.867682 0.000000 BFGS: 1702 09:16:43 -55.867682 0.000000 BFGS: 1703 09:16:43 -55.867682 0.000000 BFGS: 1704 09:16:43 -55.867682 0.000000 BFGS: 1705 09:16:43 -55.867682 0.000000 BFGS: 1706 09:16:43 -55.867682 0.000000 BFGS: 1707 09:16:43 -55.867682 0.000000 BFGS: 1708 09:16:44 -55.867682 0.000000 BFGS: 1709 09:16:44 -55.867682 0.000000 BFGS: 1710 09:16:44 -55.867682 0.000000 BFGS: 1711 09:16:44 -55.867682 0.000000 BFGS: 1712 09:16:44 -55.867682 0.000000 BFGS: 1713 09:16:44 -55.867682 0.000000 BFGS: 1714 09:16:44 -55.867682 0.000000 BFGS: 1715 09:16:44 -55.867682 0.000000 BFGS: 1716 09:16:44 -55.867682 0.000000 BFGS: 1717 09:16:44 -55.867682 0.000000 BFGS: 1718 09:16:45 -55.867682 0.000000 BFGS: 1719 09:16:45 -55.867682 0.000000 BFGS: 1720 09:16:45 -55.867682 0.000000 BFGS: 1721 09:16:45 -55.867682 0.000000 BFGS: 1722 09:16:45 -55.867682 0.000000 BFGS: 1723 09:16:45 -55.867682 0.000000 BFGS: 1724 09:16:45 -55.867682 0.000000 BFGS: 1725 09:16:45 -55.867682 0.000000 BFGS: 1726 09:16:45 -55.867682 0.000000 BFGS: 1727 09:16:45 -55.867682 0.000000 BFGS: 1728 09:16:45 -55.867682 0.000000 BFGS: 1729 09:16:46 -55.867682 0.000000 BFGS: 1730 09:16:46 -55.867682 0.000000 BFGS: 1731 09:16:46 -55.867682 0.000000 BFGS: 1732 09:16:46 -55.867682 0.000000 BFGS: 1733 09:16:46 -55.867682 0.000000 BFGS: 1734 09:16:46 -55.867682 0.000000 BFGS: 1735 09:16:46 -55.867682 0.000000 BFGS: 1736 09:16:46 -55.867682 0.000000 BFGS: 1737 09:16:46 -55.867682 0.000000 BFGS: 1738 09:16:46 -55.867682 0.000000 BFGS: 1739 09:16:47 -55.867682 0.000000 BFGS: 1740 09:16:47 -55.867682 0.000000 BFGS: 1741 09:16:47 -55.867682 0.000000 BFGS: 1742 09:16:47 -55.867682 0.000000 BFGS: 1743 09:16:47 -55.867682 0.000000 BFGS: 1744 09:16:47 -55.867682 0.000000 BFGS: 1745 09:16:47 -55.867682 0.000000 BFGS: 1746 09:16:47 -55.867682 0.000000 BFGS: 1747 09:16:47 -55.867682 0.000000 BFGS: 1748 09:16:48 -55.867682 0.000000 BFGS: 1749 09:16:48 -55.867682 0.000000 BFGS: 1750 09:16:48 -55.867682 0.000000 BFGS: 1751 09:16:48 -55.867682 0.000000 BFGS: 1752 09:16:48 -55.867682 0.000000 BFGS: 1753 09:16:48 -55.867682 0.000000 BFGS: 1754 09:16:48 -55.867682 0.000000 BFGS: 1755 09:16:49 -55.867682 0.000000 BFGS: 1756 09:16:49 -55.867682 0.000000 BFGS: 1757 09:16:49 -55.867682 0.000000 BFGS: 1758 09:16:49 -55.867682 0.000000 BFGS: 1759 09:16:49 -55.867682 0.000000 BFGS: 1760 09:16:49 -55.867682 0.000000 BFGS: 1761 09:16:49 -55.867682 0.000000 BFGS: 1762 09:16:49 -55.867682 0.000000 BFGS: 1763 09:16:50 -55.867682 0.000000 BFGS: 1764 09:16:50 -55.867682 0.000000 BFGS: 1765 09:16:50 -55.867682 0.000000 BFGS: 1766 09:16:50 -55.867682 0.000000 BFGS: 1767 09:16:50 -55.867682 0.000000 BFGS: 1768 09:16:50 -55.867682 0.000000 BFGS: 1769 09:16:50 -55.867682 0.000000 BFGS: 1770 09:16:50 -55.867682 0.000000 BFGS: 1771 09:16:51 -55.867682 0.000000 BFGS: 1772 09:16:51 -55.867682 0.000000 Minimization converged after 1772 steps. Maximum force component: 6.890368137358771e-09 eV/Angstrom Maximum stress component: 3.529103873268798e-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 = [[1.79981375e-15 6.01323268e-16 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([[8.49204992363335, -0.17515324379825845, -0.014409744523858264], [1.1692601987957352, 8.468862398625442, -0.030641642276978038], [-4.2344642351400505, 2.3800887310044936, 6.833502776884949]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.63739943e-09 2.60253953e-09 -4.53745407e-09] [ 6.63739943e-09 -2.60253953e-09 4.53745407e-09] [-3.27217437e-09 4.76970382e-10 6.89036814e-09] [ 3.27217437e-09 -4.76970382e-10 -6.89036814e-09] [-2.15256622e-09 -7.11838023e-10 -2.57633674e-09] [ 2.15256622e-09 7.11838023e-10 2.57633674e-09] [ 1.74708284e-09 -5.81514016e-09 -5.19556727e-10] [-1.74708284e-09 5.81514016e-09 5.19556727e-10] [ 2.90656661e-09 -3.76627282e-09 3.39488292e-09] [-2.90656661e-09 3.76627282e-09 -3.39488292e-09] [ 3.02899986e-09 2.85681338e-09 -3.45538971e-09] [-3.02899986e-09 -2.85681338e-09 3.45538971e-09] [ 2.79375687e-09 -5.65014472e-09 2.65080865e-09] [-2.79375687e-09 5.65014472e-09 -2.65080865e-09] [ 2.74067892e-10 3.43357664e-09 -2.90207250e-09] [-2.74067892e-10 -3.43357664e-09 2.90207250e-09] [-9.98145803e-10 3.77370889e-09 -8.32979918e-11] [ 9.98145803e-10 -3.77370889e-09 8.32979918e-11] [ 1.90701793e-09 8.18259908e-11 2.28489196e-09] [-1.90701793e-09 -8.18259908e-11 -2.28489196e-09]] stress = [-2.12740274e-10 -7.05464528e-11 -3.52910387e-10 1.69171496e-10 -4.25707148e-11 1.46084180e-10] energy per atom = -2.5394400952854443 =============================================== 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.