element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A4BC7_mC48_15_2f_e_e3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.016', '0.68880608', '0.96685618', '155.2883', '0.94099368', '0.2181421', '0.61114952', '0.83636757', '0.69727337', '0.12808693', '0.69047253', '0.75823917', '0.29922667', '0.80218003', '0.43386708', '0.22109776', '0.5049619', '0.85237716', '0.86276314', '0.69370626', '0.42020858'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ca', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.83612385 0.58636757 0.47497433] [0.88015224 0.94047253 0.50206531] [0. 0.69099368 0.25 ] [0. 0.9681421 0.25 ] [0.88464041 0.55218003 0.83541374] [0.3812794 0.2549619 0.41018164] [0.80744544 0.94370626 0.6946823 ]] spacegroup = 15 cell = [[14.4119, 0, 0], [0, 8.9655, 0], [-2.7587433929467, 0, 4.7514910693247]] ========================================= Step Time Energy fmax BFGS: 0 13:55:16 -348.751737 14.2446 BFGS: 1 13:55:16 -360.935977 9.5412 BFGS: 2 13:55:16 -366.004112 4.7093 BFGS: 3 13:55:16 -370.363226 3.6025 BFGS: 4 13:55:17 -372.934505 2.7988 BFGS: 5 13:55:17 -374.873871 2.5097 BFGS: 6 13:55:17 -376.889742 3.5130 BFGS: 7 13:55:17 -378.875907 4.3516 BFGS: 8 13:55:17 -381.062657 5.1615 BFGS: 9 13:55:17 -383.315726 5.8941 BFGS: 10 13:55:17 -385.386334 6.4945 BFGS: 11 13:55:17 -387.249732 6.9888 BFGS: 12 13:55:17 -388.938797 7.3616 BFGS: 13 13:55:17 -390.492525 7.6824 BFGS: 14 13:55:17 -391.944373 7.9193 BFGS: 15 13:55:17 -393.330840 8.1278 BFGS: 16 13:55:17 -394.680915 8.3018 BFGS: 17 13:55:17 -396.013917 8.4651 BFGS: 18 13:55:18 -397.343096 8.6142 BFGS: 19 13:55:18 -398.677887 8.7592 BFGS: 20 13:55:18 -400.023142 8.9005 BFGS: 21 13:55:18 -401.380186 9.0365 BFGS: 22 13:55:18 -402.750352 9.1683 BFGS: 23 13:55:18 -404.133533 9.2942 BFGS: 24 13:55:19 -405.530346 9.4100 BFGS: 25 13:55:19 -406.942209 9.5203 BFGS: 26 13:55:19 -408.367590 9.6207 BFGS: 27 13:55:19 -409.805956 9.7057 BFGS: 28 13:55:19 -411.257983 9.7769 BFGS: 29 13:55:19 -412.723912 9.8315 BFGS: 30 13:55:20 -414.204709 9.8771 BFGS: 31 13:55:20 -415.699129 9.9085 BFGS: 32 13:55:20 -417.208498 9.9301 BFGS: 33 13:55:20 -418.733011 9.9473 BFGS: 34 13:55:20 -420.269159 9.9568 BFGS: 35 13:55:21 -421.819904 9.9623 BFGS: 36 13:55:21 -423.384544 9.9645 BFGS: 37 13:55:21 -424.962033 9.9622 BFGS: 38 13:55:21 -426.550998 9.9586 BFGS: 39 13:55:22 -428.150342 9.9484 BFGS: 40 13:55:22 -429.758813 9.9329 BFGS: 41 13:55:22 -431.375952 9.9122 BFGS: 42 13:55:23 -432.998126 9.8846 BFGS: 43 13:55:23 -434.626970 9.8533 BFGS: 44 13:55:24 -436.261193 9.9245 BFGS: 45 13:55:24 -437.901321 9.9878 BFGS: 46 13:55:25 -439.547293 10.0491 BFGS: 47 13:55:25 -441.202180 10.1090 BFGS: 48 13:55:26 -442.865071 10.1635 BFGS: 49 13:55:26 -444.537881 10.2167 BFGS: 50 13:55:26 -446.221861 10.2683 BFGS: 51 13:55:27 -447.918976 10.3196 BFGS: 52 13:55:27 -449.629352 10.3720 BFGS: 53 13:55:28 -451.349721 10.4258 BFGS: 54 13:55:29 -453.071463 10.4838 BFGS: 55 13:55:29 -454.791469 10.5385 BFGS: 56 13:55:29 -456.507029 10.5929 BFGS: 57 13:55:30 -458.215227 10.6466 BFGS: 58 13:55:30 -459.912278 10.7041 BFGS: 59 13:55:31 -461.599798 10.7551 BFGS: 60 13:55:32 -463.273713 10.8016 BFGS: 61 13:55:32 -464.929955 10.8427 BFGS: 62 13:55:32 -466.566200 10.8763 BFGS: 63 13:55:32 -468.180622 10.8998 BFGS: 64 13:55:33 -469.770976 10.9096 BFGS: 65 13:55:33 -471.337013 10.9043 BFGS: 66 13:55:33 -472.878474 11.0046 BFGS: 67 13:55:33 -474.398341 11.2633 BFGS: 68 13:55:34 -475.894346 11.4549 BFGS: 69 13:55:34 -477.361909 11.6968 BFGS: 70 13:55:34 -478.804483 11.9476 BFGS: 71 13:55:34 -480.225012 12.1154 BFGS: 72 13:55:35 -481.623069 12.2234 BFGS: 73 13:55:36 -482.999333 12.2804 BFGS: 74 13:55:37 -484.352097 12.2997 BFGS: 75 13:55:37 -485.680405 12.2894 BFGS: 76 13:55:38 -486.982820 12.2563 BFGS: 77 13:55:38 -488.260662 12.2043 BFGS: 78 13:55:38 -489.510798 12.1386 BFGS: 79 13:55:39 -490.735373 12.0597 BFGS: 80 13:55:39 -491.936779 11.9697 BFGS: 81 13:55:40 -493.117157 11.8713 BFGS: 82 13:55:40 -494.279624 11.7651 BFGS: 83 13:55:41 -495.427642 11.6528 BFGS: 84 13:55:41 -496.564473 11.5315 BFGS: 85 13:55:41 -497.696725 11.4138 BFGS: 86 13:55:41 -498.825172 11.2848 BFGS: 87 13:55:42 -499.959406 11.1522 BFGS: 88 13:55:42 -501.095076 11.0427 BFGS: 89 13:55:43 -502.246088 10.8914 BFGS: 90 13:55:43 -503.412764 10.7475 BFGS: 91 13:55:44 -504.714149 10.6472 BFGS: 92 13:55:44 -506.127517 10.4995 BFGS: 93 13:55:45 -507.655627 10.3896 BFGS: 94 13:55:45 -509.307392 10.2613 BFGS: 95 13:55:46 -511.085956 10.2830 BFGS: 96 13:55:46 -513.006701 10.3428 BFGS: 97 13:55:46 -515.082094 10.4229 BFGS: 98 13:55:47 -517.332121 10.5339 BFGS: 99 13:55:48 -519.772625 10.6743 BFGS: 100 13:55:48 -522.424041 10.8359 BFGS: 101 13:55:49 -525.304637 11.0252 BFGS: 102 13:55:49 -528.435425 11.2245 BFGS: 103 13:55:50 -531.841523 11.4359 BFGS: 104 13:55:50 -535.518374 11.6172 BFGS: 105 13:55:50 -539.490591 11.7549 BFGS: 106 13:55:51 -543.707764 11.7856 BFGS: 107 13:55:51 -548.129707 11.6534 BFGS: 108 13:55:52 -552.594647 11.2830 BFGS: 109 13:55:52 -556.923592 10.6869 BFGS: 110 13:55:53 -560.741103 9.9971 BFGS: 111 13:55:53 -564.006776 9.9569 BFGS: 112 13:55:54 -566.804045 9.9071 BFGS: 113 13:55:55 -569.291150 9.8697 BFGS: 114 13:55:55 -571.549629 9.8348 BFGS: 115 13:55:55 -573.665764 9.8126 BFGS: 116 13:55:56 -575.681338 9.7956 BFGS: 117 13:55:56 -577.632036 9.7950 BFGS: 118 13:55:57 -579.531347 9.7960 BFGS: 119 13:55:57 -581.398321 9.8093 BFGS: 120 13:55:58 -583.239556 9.8294 BFGS: 121 13:55:59 -585.056779 9.8538 BFGS: 122 13:55:59 -586.856725 9.8854 BFGS: 123 13:55:59 -588.646069 9.9214 BFGS: 124 13:56:00 -590.425163 9.9622 BFGS: 125 13:56:00 -592.197215 10.0098 BFGS: 126 13:56:00 -593.964146 10.0627 BFGS: 127 13:56:01 -595.714955 10.1281 BFGS: 128 13:56:01 -597.455789 10.1881 BFGS: 129 13:56:01 -599.174396 10.2545 BFGS: 130 13:56:02 -600.871277 10.2886 BFGS: 131 13:56:02 -602.591060 10.3436 BFGS: 132 13:56:02 -604.604073 10.4669 BFGS: 133 13:56:03 -606.611424 10.5955 BFGS: 134 13:56:03 -608.607466 10.7307 BFGS: 135 13:56:03 -610.593620 10.8717 BFGS: 136 13:56:04 -612.575103 11.0289 BFGS: 137 13:56:04 -614.563299 11.1790 BFGS: 138 13:56:04 -616.566004 11.3288 BFGS: 139 13:56:05 -618.598752 11.4920 BFGS: 140 13:56:05 -620.657874 11.6529 BFGS: 141 13:56:06 -622.760365 11.8340 BFGS: 142 13:56:06 -624.891239 12.0019 BFGS: 143 13:56:07 -627.077108 12.1994 BFGS: 144 13:56:07 -629.276624 12.3625 BFGS: 145 13:56:07 -631.566337 12.6431 BFGS: 146 13:56:07 -633.843027 12.8912 BFGS: 147 13:56:08 -636.080723 13.0106 BFGS: 148 13:56:08 -638.349689 13.1536 BFGS: 149 13:56:08 -640.666026 13.3853 BFGS: 150 13:56:09 -643.217581 13.7202 BFGS: 151 13:56:09 -645.340187 13.8478 BFGS: 152 13:56:09 -647.531431 14.0341 BFGS: 153 13:56:10 -649.599049 14.1386 BFGS: 154 13:56:10 -651.527286 14.1128 BFGS: 155 13:56:11 -653.746250 14.2952 BFGS: 156 13:56:11 -655.719734 14.3726 BFGS: 157 13:56:11 -657.216228 14.2600 BFGS: 158 13:56:12 -659.386130 14.4023 BFGS: 159 13:56:12 -661.434176 14.5020 BFGS: 160 13:56:12 -663.492587 14.6019 BFGS: 161 13:56:12 -665.523330 14.6896 BFGS: 162 13:56:13 -667.547212 14.7719 BFGS: 163 13:56:13 -669.559394 14.8464 BFGS: 164 13:56:13 -671.571975 14.9141 BFGS: 165 13:56:13 -673.586270 14.9774 BFGS: 166 13:56:13 -675.618452 15.0378 BFGS: 167 13:56:14 -677.664091 15.0916 BFGS: 168 13:56:14 -679.734641 15.1443 BFGS: 169 13:56:14 -681.831162 15.1938 BFGS: 170 13:56:14 -683.972907 15.2430 BFGS: 171 13:56:14 -686.147590 15.2899 BFGS: 172 13:56:15 -688.376387 15.3435 BFGS: 173 13:56:15 -690.659677 15.3920 BFGS: 174 13:56:15 -692.999809 15.4443 BFGS: 175 13:56:15 -695.402137 15.4939 BFGS: 176 13:56:15 -697.874842 15.5445 BFGS: 177 13:56:16 -700.412103 15.5946 BFGS: 178 13:56:16 -703.016293 15.6448 BFGS: 179 13:56:16 -705.686362 15.6916 BFGS: 180 13:56:16 -708.414731 15.7404 BFGS: 181 13:56:16 -711.193868 15.7780 BFGS: 182 13:56:17 -714.024669 15.8123 BFGS: 183 13:56:17 -716.827053 15.8287 BFGS: 184 13:56:17 -719.719711 15.8360 BFGS: 185 13:56:17 -722.667742 15.8356 BFGS: 186 13:56:17 -725.639373 15.8049 BFGS: 187 13:56:18 -728.567451 15.7469 BFGS: 188 13:56:18 -731.373226 15.6432 BFGS: 189 13:56:18 -733.998588 15.4982 BFGS: 190 13:56:18 -736.423493 15.3188 BFGS: 191 13:56:19 -738.654666 15.1179 BFGS: 192 13:56:19 -740.716759 14.8990 BFGS: 193 13:56:19 -742.642628 14.6657 BFGS: 194 13:56:19 -744.460385 14.4264 BFGS: 195 13:56:20 -746.192711 14.1825 BFGS: 196 13:56:20 -747.858791 13.9391 BFGS: 197 13:56:20 -749.472915 13.6948 BFGS: 198 13:56:21 -751.047184 13.4507 BFGS: 199 13:56:21 -752.590401 13.2095 BFGS: 200 13:56:22 -754.110882 12.9679 BFGS: 201 13:56:22 -755.612274 12.7283 BFGS: 202 13:56:23 -757.100056 12.4898 BFGS: 203 13:56:23 -758.576691 12.2516 BFGS: 204 13:56:24 -760.046180 12.0159 BFGS: 205 13:56:24 -761.510055 11.7803 BFGS: 206 13:56:25 -762.971870 11.5492 BFGS: 207 13:56:25 -764.432100 11.3231 BFGS: 208 13:56:26 -765.891686 11.0912 BFGS: 209 13:56:26 -767.351843 10.8593 BFGS: 210 13:56:27 -768.816278 10.6289 BFGS: 211 13:56:27 -770.279066 10.3954 BFGS: 212 13:56:28 -771.752330 10.1749 BFGS: 213 13:56:28 -773.217769 9.9375 BFGS: 214 13:56:28 -774.699885 9.7178 BFGS: 215 13:56:29 -776.170882 9.4820 BFGS: 216 13:56:29 -777.655097 9.2605 BFGS: 217 13:56:30 -779.138291 9.0378 BFGS: 218 13:56:30 -780.630082 8.8218 BFGS: 219 13:56:30 -782.124261 8.6046 BFGS: 220 13:56:31 -783.623018 8.3905 BFGS: 221 13:56:32 -785.125801 8.1828 BFGS: 222 13:56:32 -786.631808 7.9788 BFGS: 223 13:56:32 -788.140818 7.7827 BFGS: 224 13:56:33 -789.652000 7.5918 BFGS: 225 13:56:33 -791.164516 7.4160 BFGS: 226 13:56:33 -792.678798 7.2241 BFGS: 227 13:56:34 -794.060374 7.1680 BFGS: 228 13:56:34 -795.135244 7.1327 BFGS: 229 13:56:35 -796.182619 7.1275 BFGS: 230 13:56:35 -797.090092 7.0713 BFGS: 231 13:56:36 -798.026395 7.0764 BFGS: 232 13:56:36 -798.874255 7.1568 BFGS: 233 13:56:37 -799.688404 7.2573 BFGS: 234 13:56:37 -800.475516 7.3677 BFGS: 235 13:56:38 -801.244577 7.4654 BFGS: 236 13:56:39 -802.000019 7.5640 BFGS: 237 13:56:39 -802.741126 7.6564 BFGS: 238 13:56:40 -803.472294 7.7476 BFGS: 239 13:56:40 -804.195427 7.8368 BFGS: 240 13:56:40 -804.906465 7.9210 BFGS: 241 13:56:41 -805.615438 8.0084 BFGS: 242 13:56:41 -806.313208 8.0879 BFGS: 243 13:56:41 -807.008118 8.1655 BFGS: 244 13:56:42 -807.706041 8.2436 BFGS: 245 13:56:42 -808.404632 8.3205 BFGS: 246 13:56:43 -809.103823 8.3971 BFGS: 247 13:56:43 -809.798942 8.4745 BFGS: 248 13:56:43 -810.490303 8.5515 BFGS: 249 13:56:43 -811.176844 8.6233 BFGS: 250 13:56:43 -811.869707 8.6952 BFGS: 251 13:56:43 -812.569728 8.7680 BFGS: 252 13:56:44 -813.273155 8.8417 BFGS: 253 13:56:44 -813.979627 8.9146 BFGS: 254 13:56:44 -814.684431 8.9896 BFGS: 255 13:56:45 -815.401705 9.0631 BFGS: 256 13:56:45 -816.128166 9.1418 BFGS: 257 13:56:46 -816.861165 9.2185 BFGS: 258 13:56:46 -817.600157 9.3000 BFGS: 259 13:56:46 -818.334566 9.3772 BFGS: 260 13:56:46 -819.077176 9.4600 BFGS: 261 13:56:47 -819.829238 9.5417 BFGS: 262 13:56:47 -820.587793 9.6308 BFGS: 263 13:56:47 -821.343361 9.7145 BFGS: 264 13:56:48 -822.105712 9.8112 BFGS: 265 13:56:48 -822.871719 9.8971 BFGS: 266 13:56:48 -823.646432 10.0035 BFGS: 267 13:56:49 -824.411525 10.0932 BFGS: 268 13:56:49 -825.190676 10.1995 BFGS: 269 13:56:50 -825.975904 10.2988 BFGS: 270 13:56:50 -826.767072 10.4095 BFGS: 271 13:56:51 -827.552961 10.5149 BFGS: 272 13:56:51 -828.340706 10.6341 BFGS: 273 13:56:51 -829.138980 10.7514 BFGS: 274 13:56:51 -829.936654 10.8838 BFGS: 275 13:56:52 -830.734579 11.0061 BFGS: 276 13:56:52 -831.536133 11.1449 BFGS: 277 13:56:52 -832.342470 11.2779 BFGS: 278 13:56:53 -833.155535 11.4260 BFGS: 279 13:56:53 -833.971571 11.5706 BFGS: 280 13:56:53 -834.787489 11.7274 BFGS: 281 13:56:54 -835.606313 11.8822 BFGS: 282 13:56:55 -836.425620 12.0467 BFGS: 283 13:56:55 -837.247494 12.2076 BFGS: 284 13:56:56 -838.080053 12.3830 BFGS: 285 13:56:56 -838.910875 12.5518 BFGS: 286 13:56:56 -839.755988 12.7316 BFGS: 287 13:56:57 -840.614779 12.9109 BFGS: 288 13:56:57 -841.485266 13.0979 BFGS: 289 13:56:58 -842.371910 13.2849 BFGS: 290 13:56:58 -843.279174 13.4768 BFGS: 291 13:56:59 -844.213701 13.6675 BFGS: 292 13:56:59 -845.180319 13.8619 BFGS: 293 13:56:59 -846.182305 14.0515 BFGS: 294 13:57:00 -847.225260 14.2392 BFGS: 295 13:57:00 -848.308039 14.4189 BFGS: 296 13:57:00 -849.440784 14.5778 BFGS: 297 13:57:00 -850.624433 14.7117 BFGS: 298 13:57:01 -851.862158 14.8082 BFGS: 299 13:57:01 -853.147477 14.8567 BFGS: 300 13:57:01 -854.428984 14.8325 BFGS: 301 13:57:02 -855.661925 14.7370 BFGS: 302 13:57:02 -856.845373 14.5735 BFGS: 303 13:57:03 -857.980860 14.3409 BFGS: 304 13:57:03 -859.073842 14.0549 BFGS: 305 13:57:03 -860.091552 13.7341 BFGS: 306 13:57:04 -861.033987 13.4040 BFGS: 307 13:57:04 -861.915910 13.0622 BFGS: 308 13:57:04 -862.745871 12.7223 BFGS: 309 13:57:05 -863.533407 12.3932 BFGS: 310 13:57:05 -864.285978 12.0611 BFGS: 311 13:57:05 -865.009967 11.7528 BFGS: 312 13:57:05 -865.707860 11.6459 BFGS: 313 13:57:06 -866.384291 11.8564 BFGS: 314 13:57:06 -867.037263 12.0390 BFGS: 315 13:57:06 -867.670537 12.2209 BFGS: 316 13:57:06 -868.274559 12.3707 BFGS: 317 13:57:07 -868.863201 12.5235 BFGS: 318 13:57:07 -869.433089 12.6454 BFGS: 319 13:57:07 -869.981402 12.7670 BFGS: 320 13:57:07 -870.733062 12.7596 BFGS: 321 13:57:08 -871.428009 12.8120 BFGS: 322 13:57:08 -872.120907 12.8582 BFGS: 323 13:57:09 -872.813237 12.8956 BFGS: 324 13:57:09 -873.502266 12.9232 BFGS: 325 13:57:09 -874.186705 12.9429 BFGS: 326 13:57:09 -874.868418 12.9576 BFGS: 327 13:57:09 -875.545456 12.9660 BFGS: 328 13:57:10 -876.217513 12.9708 BFGS: 329 13:57:10 -876.883150 12.9649 BFGS: 330 13:57:10 -877.541136 12.9592 BFGS: 331 13:57:10 -878.193362 12.9399 BFGS: 332 13:57:10 -878.837849 12.9238 BFGS: 333 13:57:11 -879.474915 12.8967 BFGS: 334 13:57:11 -880.102131 12.8676 BFGS: 335 13:57:11 -880.724426 12.8274 BFGS: 336 13:57:11 -881.338837 12.7897 BFGS: 337 13:57:11 -881.945269 12.7322 BFGS: 338 13:57:11 -882.542762 12.6832 BFGS: 339 13:57:12 -883.129765 12.6179 BFGS: 340 13:57:12 -883.712508 12.6964 BFGS: 341 13:57:12 -884.285190 12.7693 BFGS: 342 13:57:13 -884.852950 12.8461 BFGS: 343 13:57:13 -885.411208 12.9126 BFGS: 344 13:57:14 -885.963777 12.9815 BFGS: 345 13:57:14 -886.508083 13.0424 BFGS: 346 13:57:15 -887.049246 13.1035 BFGS: 347 13:57:15 -887.584259 13.1600 BFGS: 348 13:57:16 -888.116865 13.2146 BFGS: 349 13:57:16 -888.646061 13.2655 BFGS: 350 13:57:16 -889.171686 13.3130 BFGS: 351 13:57:17 -889.693996 13.3580 BFGS: 352 13:57:17 -890.216554 13.4002 BFGS: 353 13:57:18 -890.734030 13.4392 BFGS: 354 13:57:18 -891.254290 13.4772 BFGS: 355 13:57:18 -891.769993 13.5123 BFGS: 356 13:57:19 -892.288694 13.5409 BFGS: 357 13:57:19 -892.803017 13.6112 BFGS: 358 13:57:19 -893.319057 13.8168 BFGS: 359 13:57:20 -893.835957 14.0058 BFGS: 360 13:57:20 -894.355168 14.1998 BFGS: 361 13:57:21 -894.873001 14.3782 BFGS: 362 13:57:21 -895.396449 14.5613 BFGS: 363 13:57:21 -895.920763 14.7243 BFGS: 364 13:57:21 -896.447289 14.8914 BFGS: 365 13:57:22 -896.977152 15.0432 BFGS: 366 13:57:23 -897.510860 15.1882 BFGS: 367 13:57:23 -898.049449 15.3086 BFGS: 368 13:57:23 -898.595874 15.4214 BFGS: 369 13:57:24 -899.143340 15.5114 BFGS: 370 13:57:24 -899.703564 15.5862 BFGS: 371 13:57:24 -900.268544 15.6261 BFGS: 372 13:57:25 -900.841967 15.6558 BFGS: 373 13:57:25 -901.427096 15.6311 BFGS: 374 13:57:25 -902.027381 15.5967 BFGS: 375 13:57:26 -902.637024 15.4916 BFGS: 376 13:57:26 -903.272588 15.3864 BFGS: 377 13:57:26 -903.916348 15.1671 BFGS: 378 13:57:27 -904.599243 14.9790 BFGS: 379 13:57:27 -905.281627 14.6380 BFGS: 380 13:57:28 -906.023937 14.3401 BFGS: 381 13:57:28 -906.767125 13.8799 BFGS: 382 13:57:28 -907.584437 13.8467 BFGS: 383 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4.4526 BFGS: 698 13:58:59 -988.133887 4.3877 BFGS: 699 13:58:59 -988.354614 4.3228 BFGS: 700 13:58:59 -988.574765 4.2596 BFGS: 701 13:59:00 -988.792624 4.1928 BFGS: 702 13:59:00 -989.010242 4.1271 BFGS: 703 13:59:00 -989.226524 4.0590 BFGS: 704 13:59:01 -989.441839 3.9928 BFGS: 705 13:59:02 -989.654365 3.9245 BFGS: 706 13:59:02 -989.865217 3.8553 BFGS: 707 13:59:02 -990.073557 3.7859 BFGS: 708 13:59:03 -990.278731 3.7171 BFGS: 709 13:59:03 -990.480712 3.6478 BFGS: 710 13:59:03 -990.679347 3.5777 BFGS: 711 13:59:04 -990.874444 3.5074 BFGS: 712 13:59:04 -991.065792 3.4496 BFGS: 713 13:59:04 -991.253154 3.3932 BFGS: 714 13:59:04 -991.436464 3.3302 BFGS: 715 13:59:05 -991.614351 3.3103 BFGS: 716 13:59:05 -991.787321 3.3059 BFGS: 717 13:59:05 -991.956048 3.2959 BFGS: 718 13:59:06 -992.117837 3.2845 BFGS: 719 13:59:06 -992.275983 3.2694 BFGS: 720 13:59:06 -992.430321 3.2494 BFGS: 721 13:59:06 -992.580628 3.2257 BFGS: 722 13:59:06 -992.726413 3.2013 BFGS: 723 13:59:07 -992.867548 3.1742 BFGS: 724 13:59:07 -993.004191 3.1413 BFGS: 725 13:59:08 -993.136668 3.1083 BFGS: 726 13:59:08 -993.264037 3.0718 BFGS: 727 13:59:08 -993.386852 3.0359 BFGS: 728 13:59:09 -993.504964 2.9960 BFGS: 729 13:59:09 -993.618858 2.9536 BFGS: 730 13:59:10 -993.728378 2.9088 BFGS: 731 13:59:10 -993.832518 2.8641 BFGS: 732 13:59:11 -993.932885 2.8151 BFGS: 733 13:59:11 -994.028398 2.7650 BFGS: 734 13:59:11 -994.118956 2.7152 BFGS: 735 13:59:12 -994.204858 2.6624 BFGS: 736 13:59:12 -994.286249 2.6091 BFGS: 737 13:59:12 -994.363335 2.5545 BFGS: 738 13:59:12 -994.436144 2.4992 BFGS: 739 13:59:12 -994.504775 2.4422 BFGS: 740 13:59:13 -994.569424 2.3857 BFGS: 741 13:59:13 -994.630235 2.3272 BFGS: 742 13:59:13 -994.687243 2.2677 BFGS: 743 13:59:13 -994.740862 2.2094 BFGS: 744 13:59:13 -994.791038 2.1492 BFGS: 745 13:59:14 -994.837963 2.0874 BFGS: 746 13:59:14 -994.881733 2.0255 BFGS: 747 13:59:14 -994.922551 1.9643 BFGS: 748 13:59:14 -994.960542 1.9021 BFGS: 749 13:59:15 -994.995799 1.8384 BFGS: 750 13:59:15 -995.028563 1.7755 BFGS: 751 13:59:15 -995.058913 1.7134 BFGS: 752 13:59:15 -995.086947 1.6506 BFGS: 753 13:59:16 -995.112767 1.5870 BFGS: 754 13:59:16 -995.136533 1.5237 BFGS: 755 13:59:16 -995.158302 1.4580 BFGS: 756 13:59:16 -995.178226 1.3942 BFGS: 757 13:59:17 -995.196427 1.3274 BFGS: 758 13:59:17 -995.213015 1.2736 BFGS: 759 13:59:17 -995.228090 1.2294 BFGS: 760 13:59:18 -995.241814 1.1837 BFGS: 761 13:59:18 -995.254286 1.1394 BFGS: 762 13:59:18 -995.265595 1.0930 BFGS: 763 13:59:18 -995.275827 1.0473 BFGS: 764 13:59:18 -995.285090 1.0003 BFGS: 765 13:59:19 -995.293495 0.9545 BFGS: 766 13:59:19 -995.301133 0.9074 BFGS: 767 13:59:19 -995.308105 0.8609 BFGS: 768 13:59:19 -995.314504 0.8217 BFGS: 769 13:59:20 -995.320510 0.8053 BFGS: 770 13:59:20 -995.326135 0.7876 BFGS: 771 13:59:20 -995.331351 0.7585 BFGS: 772 13:59:21 -995.336301 0.7249 BFGS: 773 13:59:21 -995.340940 0.6742 BFGS: 774 13:59:21 -995.345634 0.6076 BFGS: 775 13:59:22 -995.349725 0.5153 BFGS: 776 13:59:22 -995.353426 0.4080 BFGS: 777 13:59:22 -995.355660 0.3991 BFGS: 778 13:59:23 -995.358411 0.4237 BFGS: 779 13:59:23 -995.359893 0.4638 BFGS: 780 13:59:23 -995.361066 0.5020 BFGS: 781 13:59:23 -995.362382 0.5172 BFGS: 782 13:59:23 -995.365662 0.5659 BFGS: 783 13:59:24 -995.371955 0.5914 BFGS: 784 13:59:24 -995.382785 0.6190 BFGS: 785 13:59:24 -995.396213 0.6587 BFGS: 786 13:59:24 -995.410687 0.7385 BFGS: 787 13:59:24 -995.431689 0.8227 BFGS: 788 13:59:25 -995.450344 0.8862 BFGS: 789 13:59:25 -995.469384 0.9420 BFGS: 790 13:59:25 -995.488165 0.9964 BFGS: 791 13:59:26 -995.508734 1.0481 BFGS: 792 13:59:26 -995.530397 1.0999 BFGS: 793 13:59:26 -995.553081 1.1482 BFGS: 794 13:59:27 -995.576131 1.2027 BFGS: 795 13:59:27 -995.600504 1.2567 BFGS: 796 13:59:27 -995.626566 1.3076 BFGS: 797 13:59:27 -995.653883 1.3647 BFGS: 798 13:59:28 -995.682888 1.4206 BFGS: 799 13:59:28 -995.713916 1.4776 BFGS: 800 13:59:28 -995.747067 1.5470 BFGS: 801 13:59:29 -995.779756 1.6404 BFGS: 802 13:59:29 -995.810690 1.7310 BFGS: 803 13:59:29 -995.839020 1.8119 BFGS: 804 13:59:30 -995.866076 1.8906 BFGS: 805 13:59:30 -995.892628 1.9679 BFGS: 806 13:59:30 -995.917184 2.0370 BFGS: 807 13:59:31 -995.940977 2.1026 BFGS: 808 13:59:31 -995.964016 2.1650 BFGS: 809 13:59:31 -995.986548 2.2248 BFGS: 810 13:59:31 -996.008707 2.2822 BFGS: 811 13:59:32 -996.030641 2.3366 BFGS: 812 13:59:32 -996.052736 2.3926 BFGS: 813 13:59:33 -996.074135 2.4424 BFGS: 814 13:59:33 -996.095743 2.4925 BFGS: 815 13:59:33 -996.117068 2.5395 BFGS: 816 13:59:33 -996.138528 2.5857 BFGS: 817 13:59:34 -996.159971 2.6288 BFGS: 818 13:59:34 -996.181527 2.6710 BFGS: 819 13:59:34 -996.203109 2.7106 BFGS: 820 13:59:34 -996.224883 2.7492 BFGS: 821 13:59:35 -996.246722 2.7854 BFGS: 822 13:59:35 -996.268817 2.8205 BFGS: 823 13:59:35 -996.290999 2.8532 BFGS: 824 13:59:35 -996.313555 2.8849 BFGS: 825 13:59:36 -996.335403 2.9121 BFGS: 826 13:59:36 -996.358860 2.9436 BFGS: 827 13:59:36 -996.381381 2.9675 BFGS: 828 13:59:36 -996.405223 2.9944 BFGS: 829 13:59:37 -996.428589 3.0156 BFGS: 830 13:59:37 -996.452913 3.0378 BFGS: 831 13:59:37 -996.477146 3.0561 BFGS: 832 13:59:38 -996.502153 3.0740 BFGS: 833 13:59:38 -996.527320 3.0886 BFGS: 834 13:59:38 -996.553163 3.1024 BFGS: 835 13:59:39 -996.579411 3.1151 BFGS: 836 13:59:39 -996.606189 3.1226 BFGS: 837 13:59:39 -996.633510 3.1320 BFGS: 838 13:59:40 -996.660883 3.1371 BFGS: 839 13:59:40 -996.689240 3.1404 BFGS: 840 13:59:40 -996.718090 3.1406 BFGS: 841 13:59:40 -996.747814 3.1388 BFGS: 842 13:59:40 -996.778408 3.1349 BFGS: 843 13:59:40 -996.809830 3.1280 BFGS: 844 13:59:40 -996.842269 3.1187 BFGS: 845 13:59:40 -996.875498 3.1064 BFGS: 846 13:59:41 -996.910204 3.0915 BFGS: 847 13:59:41 -996.945359 3.0726 BFGS: 848 13:59:41 -996.983111 3.0536 BFGS: 849 13:59:41 -997.020357 3.0317 BFGS: 850 13:59:41 -997.060950 3.0358 BFGS: 851 13:59:41 -997.101181 3.0199 BFGS: 852 13:59:41 -997.144543 3.0114 BFGS: 853 13:59:41 -997.188449 2.9937 BFGS: 854 13:59:41 -997.237018 2.9769 BFGS: 855 13:59:42 -997.285018 2.9504 BFGS: 856 13:59:42 -997.340036 2.9231 BFGS: 857 13:59:42 -997.392816 2.8855 BFGS: 858 13:59:42 -997.455918 2.8434 BFGS: 859 13:59:42 -997.514980 2.8174 BFGS: 860 13:59:42 -997.587966 2.7758 BFGS: 861 13:59:42 -997.657755 2.7452 BFGS: 862 13:59:42 -997.744196 2.6813 BFGS: 863 13:59:42 -997.831327 2.6188 BFGS: 864 13:59:42 -997.940367 2.5087 BFGS: 865 13:59:43 -998.056147 2.3816 BFGS: 866 13:59:43 -998.229838 2.1210 BFGS: 867 13:59:43 -998.381326 1.8112 BFGS: 868 13:59:43 -998.449031 1.6480 BFGS: 869 13:59:43 -998.500874 1.5505 BFGS: 870 13:59:43 -998.541431 1.4727 BFGS: 871 13:59:43 -998.581339 1.4006 BFGS: 872 13:59:43 -998.617431 1.3298 BFGS: 873 13:59:43 -998.652708 1.2571 BFGS: 874 13:59:43 -998.685096 1.1843 BFGS: 875 13:59:44 -998.716687 1.1051 BFGS: 876 13:59:44 -998.745622 1.0238 BFGS: 877 13:59:44 -998.772873 0.9382 BFGS: 878 13:59:44 -998.797685 0.8495 BFGS: 879 13:59:44 -998.820299 0.7568 BFGS: 880 13:59:44 -998.840373 0.6609 BFGS: 881 13:59:44 -998.857908 0.5613 BFGS: 882 13:59:44 -998.872776 0.4584 BFGS: 883 13:59:44 -998.884955 0.3560 BFGS: 884 13:59:45 -998.894139 0.2462 BFGS: 885 13:59:45 -998.900198 0.1408 BFGS: 886 13:59:45 -998.902889 0.0697 BFGS: 887 13:59:45 -998.903071 0.0561 BFGS: 888 13:59:45 -998.903188 0.0391 BFGS: 889 13:59:45 -998.903289 0.0201 BFGS: 890 13:59:45 -998.903355 0.0076 BFGS: 891 13:59:45 -998.903360 0.0053 BFGS: 892 13:59:45 -998.903361 0.0028 BFGS: 893 13:59:45 -998.903362 0.0016 BFGS: 894 13:59:46 -998.903362 0.0012 BFGS: 895 13:59:46 -998.903362 0.0010 BFGS: 896 13:59:46 -998.903362 0.0005 BFGS: 897 13:59:46 -998.903362 0.0002 BFGS: 898 13:59:46 -998.903362 0.0002 BFGS: 899 13:59:46 -998.903362 0.0001 BFGS: 900 13:59:47 -998.903362 0.0001 BFGS: 901 13:59:47 -998.903362 0.0001 BFGS: 902 13:59:47 -998.903362 0.0001 BFGS: 903 13:59:47 -998.903362 0.0000 BFGS: 904 13:59:48 -998.903362 0.0000 BFGS: 905 13:59:48 -998.903362 0.0000 BFGS: 906 13:59:48 -998.903362 0.0000 BFGS: 907 13:59:48 -998.903362 0.0000 BFGS: 908 13:59:49 -998.903362 0.0000 BFGS: 909 13:59:50 -998.903362 0.0000 BFGS: 910 13:59:50 -998.903362 0.0000 BFGS: 911 13:59:50 -998.903362 0.0000 BFGS: 912 13:59:51 -998.903362 0.0000 BFGS: 913 13:59:51 -998.903362 0.0000 BFGS: 914 13:59:52 -998.903362 0.0000 BFGS: 915 13:59:52 -998.903362 0.0000 BFGS: 916 13:59:52 -998.903362 0.0000 BFGS: 917 13:59:53 -998.903362 0.0000 BFGS: 918 13:59:53 -998.903362 0.0000 BFGS: 919 13:59:53 -998.903362 0.0000 BFGS: 920 13:59:54 -998.903362 0.0000 BFGS: 921 13:59:54 -998.903362 0.0000 BFGS: 922 13:59:54 -998.903362 0.0000 BFGS: 923 13:59:55 -998.903362 0.0000 Minimization converged after 923 steps. Maximum force component: 7.696906273636057e-09 eV/Angstrom Maximum stress component: 4.813305440527301e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.77668071e-01 6.04817462e-01 1.26991416e-01] [2.22331929e-01 6.04817462e-01 3.73008584e-01] [2.77668071e-01 1.04817462e-01 1.26991416e-01] [7.22331929e-01 1.04817462e-01 3.73008584e-01] [2.22331929e-01 3.95182538e-01 8.73008584e-01] [7.77668071e-01 3.95182538e-01 6.26991416e-01] [7.22331929e-01 8.95182538e-01 8.73008584e-01] [2.77668071e-01 8.95182538e-01 6.26991416e-01] [8.73031191e-01 8.92867454e-01 4.32280692e-01] [1.26968809e-01 8.92867454e-01 6.77193080e-02] [3.73031191e-01 3.92867454e-01 4.32280692e-01] [6.26968809e-01 3.92867454e-01 6.77193080e-02] [1.26968809e-01 1.07132546e-01 5.67719308e-01] [8.73031191e-01 1.07132546e-01 9.32280692e-01] [6.26968809e-01 6.07132546e-01 5.67719308e-01] [3.73031191e-01 6.07132546e-01 9.32280692e-01] [2.98849491e-17 6.33511980e-01 2.50000000e-01] [5.00000000e-01 1.33511980e-01 2.50000000e-01] [3.14701130e-16 3.66488020e-01 7.50000000e-01] [5.00000000e-01 8.66488020e-01 7.50000000e-01] [1.23614805e-16 9.95160982e-01 2.50000000e-01] [5.00000000e-01 4.95160982e-01 2.50000000e-01] [1.36202939e-16 4.83901815e-03 7.50000000e-01] [5.00000000e-01 5.04839018e-01 7.50000000e-01] [7.87483669e-01 2.91793594e-01 1.31647102e-01] [2.12516331e-01 2.91793594e-01 3.68352898e-01] [2.87483669e-01 7.91793594e-01 1.31647102e-01] [7.12516331e-01 7.91793594e-01 3.68352898e-01] [2.12516331e-01 7.08206406e-01 8.68352898e-01] [7.87483669e-01 7.08206406e-01 6.31647102e-01] [7.12516331e-01 2.08206406e-01 8.68352898e-01] [2.87483669e-01 2.08206406e-01 6.31647102e-01] [3.61484573e-01 2.85199417e-01 9.18473529e-01] [6.38515427e-01 2.85199417e-01 5.81526471e-01] [8.61484573e-01 7.85199417e-01 9.18473529e-01] [1.38515427e-01 7.85199417e-01 5.81526471e-01] [6.38515427e-01 7.14800583e-01 8.15264712e-02] [3.61484573e-01 7.14800583e-01 4.18473529e-01] [1.38515427e-01 2.14800583e-01 8.15264712e-02] [8.61484573e-01 2.14800583e-01 4.18473529e-01] [9.53186970e-01 8.90150934e-01 9.64395397e-01] [4.68130296e-02 8.90150934e-01 5.35604603e-01] [4.53186970e-01 3.90150934e-01 9.64395397e-01] [5.46813030e-01 3.90150934e-01 5.35604603e-01] [4.68130296e-02 1.09849066e-01 3.56046033e-02] [9.53186970e-01 1.09849066e-01 4.64395397e-01] [5.46813030e-01 6.09849066e-01 3.56046033e-02] [4.53186970e-01 6.09849066e-01 4.64395397e-01]] cellpar = Cell([[9.822857450771938, 4.685453061478723e-15, 5.780475670428479], [-1.164373883031964e-15, 7.775333075111478, -1.0289309434883659e-14], [-1.9747201548315145, -5.0896610987383785e-15, 2.5776751665707054]]) forces = [[-4.43880722e-09 -3.36915510e-10 -7.69690627e-09] [ 4.43880722e-09 -3.36915510e-10 7.69690627e-09] [-4.43880722e-09 -3.36915510e-10 -7.69690627e-09] [ 4.43880722e-09 -3.36915510e-10 7.69690627e-09] [ 4.43880722e-09 3.36915510e-10 7.69690627e-09] [-4.43880722e-09 3.36915510e-10 -7.69690627e-09] [ 4.43880722e-09 3.36915510e-10 7.69690627e-09] [-4.43880722e-09 3.36915510e-10 -7.69690627e-09] [-6.90072062e-09 7.38183137e-09 3.47922012e-09] [ 6.90072062e-09 7.38183137e-09 -3.47922012e-09] [-6.90072062e-09 7.38183137e-09 3.47922012e-09] [ 6.90072062e-09 7.38183137e-09 -3.47922012e-09] [ 6.90072062e-09 -7.38183137e-09 -3.47922012e-09] [-6.90072062e-09 -7.38183137e-09 3.47922012e-09] [ 6.90072062e-09 -7.38183137e-09 -3.47922012e-09] [-6.90072062e-09 -7.38183137e-09 3.47922012e-09] [-4.11347998e-25 2.74685627e-09 -3.63498950e-24] [-4.11347998e-25 2.74685627e-09 -3.63498950e-24] [ 4.11306748e-25 -2.74685627e-09 3.63496080e-24] [ 4.11347998e-25 -2.74685627e-09 3.63498950e-24] [-1.84413753e-25 1.23145871e-09 -1.62962275e-24] [-1.84413753e-25 1.23145871e-09 -1.62962275e-24] [ 1.84388829e-25 -1.23145871e-09 1.62965529e-24] [ 1.84413753e-25 -1.23145871e-09 1.62962275e-24] [-4.78044551e-09 -2.45459739e-09 3.98085122e-09] [ 4.78044551e-09 -2.45459739e-09 -3.98085122e-09] [-4.78044551e-09 -2.45459739e-09 3.98085122e-09] [ 4.78044551e-09 -2.45459739e-09 -3.98085122e-09] [ 4.78044551e-09 2.45459739e-09 -3.98085122e-09] [-4.78044551e-09 2.45459739e-09 3.98085122e-09] [ 4.78044551e-09 2.45459739e-09 -3.98085122e-09] [-4.78044551e-09 2.45459739e-09 3.98085122e-09] [ 3.17466089e-09 2.62066254e-09 1.50764517e-11] [-3.17466089e-09 2.62066254e-09 -1.50764517e-11] [ 3.17466089e-09 2.62066254e-09 1.50764517e-11] [-3.17466089e-09 2.62066254e-09 -1.50764517e-11] [-3.17466089e-09 -2.62066254e-09 -1.50764517e-11] [ 3.17466089e-09 -2.62066254e-09 1.50764517e-11] [-3.17466089e-09 -2.62066254e-09 -1.50764517e-11] [ 3.17466089e-09 -2.62066254e-09 1.50764517e-11] [-1.92292990e-09 5.54558168e-09 -3.95910745e-09] [ 1.92292990e-09 5.54558168e-09 3.95910745e-09] [-1.92292990e-09 5.54558168e-09 -3.95910745e-09] [ 1.92292990e-09 5.54558168e-09 3.95910745e-09] [ 1.92292990e-09 -5.54558168e-09 3.95910745e-09] [-1.92292990e-09 -5.54558168e-09 -3.95910745e-09] [ 1.92292990e-09 -5.54558168e-09 3.95910745e-09] [-1.92292990e-09 -5.54558168e-09 -3.95910745e-09]] stress = [ 3.07412914e-10 4.62255895e-10 4.81330544e-10 -4.41376927e-25 -2.00312665e-10 6.96912492e-26] energy per atom = -20.810486706798812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0