element(s): ['Al', 'Ca'] AFLOW prototype label: A14B13_mC54_12_gh3ij_a2i2j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4691', '0.63570602', '1.0006917', '143.4808', '0.64585556', '0.27483259', '0.65644064', '0.65782243', '0.89632786', '0.15523759', '0.59127705', '0.93123763', '0.38809783', '0.58481476', '0.19886644', '0.70235946', '0.42446186', '0.63504733', '0.58274378', '0.71969145', '0.79721311', '0.86602651', '0.86562754', '0.21820526', '0.72726736'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] representative atom coordinates = [[0. 0.64585556 0. ] [0. 0.27483259 0.5 ] [0.65644064 0. 0.65782243] [0.89632786 0. 0.15523759] [0.59127705 0. 0.93123763] [0.92446186 0.13504733 0.58274378] [0. 0. 0. ] [0.38809783 0. 0.58481476] [0.19886644 0. 0.70235946] [0.21969145 0.29721311 0.86602651] [0.36562754 0.71820526 0.72726736]] spacegroup = 12 cell = [[15.4691, 0, 0], [0, 9.8338, 0], [-12.440457189828, 0, 9.2119071287147]] ========================================= Step Time Energy fmax BFGS: 0 13:21:32 -841.898614 12.8500 BFGS: 1 13:21:32 -844.272688 12.7482 BFGS: 2 13:21:32 -845.942777 12.6566 BFGS: 3 13:21:32 -847.141659 12.5722 BFGS: 4 13:21:32 -848.005263 12.4931 BFGS: 5 13:21:32 -848.619224 12.4183 BFGS: 6 13:21:32 -849.041092 12.3468 BFGS: 7 13:21:32 -849.311190 12.2781 BFGS: 8 13:21:32 -849.458798 12.2117 BFGS: 9 13:21:32 -849.505942 12.1473 BFGS: 10 13:21:32 -849.469274 12.0847 BFGS: 11 13:21:33 -849.362251 12.0236 BFGS: 12 13:21:33 -849.195331 11.9640 BFGS: 13 13:21:33 -848.977028 11.9056 BFGS: 14 13:21:33 -848.714263 11.8484 BFGS: 15 13:21:33 -848.412758 11.7921 BFGS: 16 13:21:33 -848.077151 11.7368 BFGS: 17 13:21:33 -847.711515 11.6824 BFGS: 18 13:21:33 -847.319214 11.6288 BFGS: 19 13:21:33 -846.903551 11.5757 BFGS: 20 13:21:33 -846.466337 11.5234 BFGS: 21 13:21:33 -846.009967 11.4719 BFGS: 22 13:21:33 -845.536478 11.4209 BFGS: 23 13:21:33 -845.047305 11.3704 BFGS: 24 13:21:33 -844.544107 11.3205 BFGS: 25 13:21:33 -844.027955 11.2712 BFGS: 26 13:21:33 -843.500187 11.2223 BFGS: 27 13:21:33 -842.961711 11.1739 BFGS: 28 13:21:33 -842.413835 11.1258 BFGS: 29 13:21:33 -841.856718 11.0783 BFGS: 30 13:21:33 -841.291565 11.0311 BFGS: 31 13:21:33 -840.718820 10.9844 BFGS: 32 13:21:33 -840.139217 10.9380 BFGS: 33 13:21:33 -839.553289 10.8921 BFGS: 34 13:21:33 -838.961692 10.8464 BFGS: 35 13:21:33 -838.365074 10.8011 BFGS: 36 13:21:33 -837.763183 10.7561 BFGS: 37 13:21:33 -837.156660 10.7115 BFGS: 38 13:21:33 -836.546068 10.6672 BFGS: 39 13:21:33 -835.931521 10.6232 BFGS: 40 13:21:33 -835.313529 10.5795 BFGS: 41 13:21:33 -834.692227 10.5361 BFGS: 42 13:21:34 -834.067914 10.4929 BFGS: 43 13:21:34 -833.440904 10.4501 BFGS: 44 13:21:34 -832.811347 10.4075 BFGS: 45 13:21:34 -832.179500 10.3652 BFGS: 46 13:21:34 -831.545539 10.3232 BFGS: 47 13:21:34 -830.909708 10.2814 BFGS: 48 13:21:34 -830.271979 10.2398 BFGS: 49 13:21:34 -829.632728 10.1986 BFGS: 50 13:21:34 -828.991859 10.1575 BFGS: 51 13:21:34 -828.349912 10.1167 BFGS: 52 13:21:34 -827.706466 10.0762 BFGS: 53 13:21:34 -827.061908 10.0358 BFGS: 54 13:21:34 -826.416467 9.9957 BFGS: 55 13:21:34 -825.770248 9.9559 BFGS: 56 13:21:34 -825.123171 9.9162 BFGS: 57 13:21:34 -824.475428 9.8768 BFGS: 58 13:21:34 -823.827025 9.8376 BFGS: 59 13:21:34 -823.177086 9.4145 BFGS: 60 13:21:34 -822.544224 9.3759 BFGS: 61 13:21:34 -821.910003 9.3376 BFGS: 62 13:21:34 -821.274848 9.2996 BFGS: 63 13:21:34 -820.638658 9.2617 BFGS: 64 13:21:34 -820.001604 9.2240 BFGS: 65 13:21:34 -819.363898 9.1866 BFGS: 66 13:21:34 -818.725459 9.1494 BFGS: 67 13:21:35 -818.086445 9.1124 BFGS: 68 13:21:35 -817.447015 9.0756 BFGS: 69 13:21:35 -816.807148 9.0389 BFGS: 70 13:21:35 -816.166923 9.0025 BFGS: 71 13:21:35 -815.526424 8.9663 BFGS: 72 13:21:35 -814.885709 8.9302 BFGS: 73 13:21:35 -814.244900 8.8944 BFGS: 74 13:21:35 -813.603949 8.8587 BFGS: 75 13:21:36 -812.963091 8.8232 BFGS: 76 13:21:36 -812.322077 8.7880 BFGS: 77 13:21:36 -811.681140 8.7529 BFGS: 78 13:21:36 -811.040308 8.7179 BFGS: 79 13:21:36 -810.399666 8.6832 BFGS: 80 13:21:36 -809.759200 8.6486 BFGS: 81 13:21:36 -809.119042 8.6142 BFGS: 82 13:21:37 -808.478989 8.5800 BFGS: 83 13:21:37 -807.839271 8.5460 BFGS: 84 13:21:37 -807.200030 8.5121 BFGS: 85 13:21:37 -806.561047 8.4784 BFGS: 86 13:21:37 -805.922388 8.4448 BFGS: 87 13:21:37 -805.284229 8.4114 BFGS: 88 13:21:37 -804.646612 8.3782 BFGS: 89 13:21:37 -804.009327 8.3452 BFGS: 90 13:21:37 -803.372543 8.3123 BFGS: 91 13:21:38 -802.736289 8.2795 BFGS: 92 13:21:38 -802.100568 8.2470 BFGS: 93 13:21:38 -801.465415 8.2145 BFGS: 94 13:21:38 -800.830815 8.1823 BFGS: 95 13:21:38 -800.196775 8.1502 BFGS: 96 13:21:38 -799.563432 8.1182 BFGS: 97 13:21:38 -798.931866 8.4481 BFGS: 98 13:21:38 -798.301555 8.0545 BFGS: 99 13:21:38 -797.684144 8.0225 BFGS: 100 13:21:38 -797.065747 7.9908 BFGS: 101 13:21:38 -796.447415 7.9592 BFGS: 102 13:21:38 -795.828944 7.9278 BFGS: 103 13:21:38 -795.210667 7.8965 BFGS: 104 13:21:39 -794.592486 7.8654 BFGS: 105 13:21:39 -793.974427 7.8344 BFGS: 106 13:21:39 -793.356579 7.8036 BFGS: 107 13:21:39 -792.738919 7.7730 BFGS: 108 13:21:39 -792.121635 7.7425 BFGS: 109 13:21:39 -791.504566 7.7122 BFGS: 110 13:21:39 -790.887843 7.6820 BFGS: 111 13:21:39 -790.271585 7.6520 BFGS: 112 13:21:39 -789.655585 7.6221 BFGS: 113 13:21:39 -789.040283 7.5924 BFGS: 114 13:21:40 -788.425307 7.5628 BFGS: 115 13:21:40 -787.810653 7.5333 BFGS: 116 13:21:40 -787.196559 7.5040 BFGS: 117 13:21:40 -786.583088 7.4748 BFGS: 118 13:21:40 -785.970031 7.4458 BFGS: 119 13:21:40 -785.357605 7.4169 BFGS: 120 13:21:40 -784.745767 7.3882 BFGS: 121 13:21:40 -784.134449 7.3595 BFGS: 122 13:21:41 -783.523701 7.3311 BFGS: 123 13:21:41 -782.913599 7.3027 BFGS: 124 13:21:41 -782.304126 7.2745 BFGS: 125 13:21:41 -781.695447 7.2464 BFGS: 126 13:21:41 -781.087274 7.2185 BFGS: 127 13:21:41 -780.479747 7.1907 BFGS: 128 13:21:42 -779.872985 7.1630 BFGS: 129 13:21:42 -779.266912 7.1354 BFGS: 130 13:21:42 -778.661577 7.1080 BFGS: 131 13:21:42 -778.056895 7.0807 BFGS: 132 13:21:42 -777.453071 7.0535 BFGS: 133 13:21:43 -776.849852 7.0265 BFGS: 134 13:21:43 -776.248892 7.3398 BFGS: 135 13:21:44 -775.646993 6.9725 BFGS: 136 13:21:44 -775.054433 6.9456 BFGS: 137 13:21:44 -774.462185 6.9187 BFGS: 138 13:21:44 -773.871747 7.2300 BFGS: 139 13:21:45 -773.279563 6.8660 BFGS: 140 13:21:45 -772.695820 6.8404 BFGS: 141 13:21:45 -772.112056 6.8149 BFGS: 142 13:21:45 -771.528278 6.7896 BFGS: 143 13:21:45 -770.944518 6.7643 BFGS: 144 13:21:45 -770.360916 6.7392 BFGS: 145 13:21:45 -769.777403 6.7142 BFGS: 146 13:21:45 -769.194035 6.6893 BFGS: 147 13:21:45 -768.610971 6.6645 BFGS: 148 13:21:46 -768.028010 6.6398 BFGS: 149 13:21:46 -767.445572 6.6152 BFGS: 150 13:21:46 -766.863253 6.5907 BFGS: 151 13:21:46 -766.282677 6.8964 BFGS: 152 13:21:46 -765.699827 6.5421 BFGS: 153 13:21:46 -765.124349 6.5179 BFGS: 154 13:21:47 -764.549108 6.4938 BFGS: 155 13:21:47 -763.973746 6.4698 BFGS: 156 13:21:47 -763.398613 6.4460 BFGS: 157 13:21:47 -762.823703 6.4222 BFGS: 158 13:21:47 -762.248960 6.3986 BFGS: 159 13:21:47 -761.674365 6.3750 BFGS: 160 13:21:47 -761.100142 6.3516 BFGS: 161 13:21:48 -760.526262 6.3282 BFGS: 162 13:21:48 -759.952654 6.3050 BFGS: 163 13:21:48 -759.379469 6.2818 BFGS: 164 13:21:48 -758.806654 6.2588 BFGS: 165 13:21:48 -758.234593 6.2359 BFGS: 166 13:21:48 -757.662649 6.2130 BFGS: 167 13:21:49 -757.091248 6.1902 BFGS: 168 13:21:49 -756.520177 6.1676 BFGS: 169 13:21:49 -755.949680 6.1451 BFGS: 170 13:21:49 -755.379669 6.1226 BFGS: 171 13:21:49 -754.810324 6.1002 BFGS: 172 13:21:49 -754.241511 6.0780 BFGS: 173 13:21:49 -753.673102 6.0558 BFGS: 174 13:21:49 -753.105487 6.0337 BFGS: 175 13:21:50 -752.538239 6.0118 BFGS: 176 13:21:50 -751.971747 5.9899 BFGS: 177 13:21:50 -751.405766 5.9681 BFGS: 178 13:21:50 -750.840440 5.9464 BFGS: 179 13:21:50 -750.275793 5.9248 BFGS: 180 13:21:50 -749.711759 5.9033 BFGS: 181 13:21:50 -749.148444 5.8818 BFGS: 182 13:21:50 -748.585720 5.8605 BFGS: 183 13:21:51 -748.023567 5.8393 BFGS: 184 13:21:51 -747.462080 5.8181 BFGS: 185 13:21:51 -746.901247 5.7971 BFGS: 186 13:21:51 -746.341284 5.7761 BFGS: 187 13:21:51 -745.781877 5.7552 BFGS: 188 13:21:51 -745.223204 5.7344 BFGS: 189 13:21:51 -744.665156 5.7137 BFGS: 190 13:21:51 -744.107843 5.6931 BFGS: 191 13:21:51 -743.551389 5.6726 BFGS: 192 13:21:52 -742.995516 5.6521 BFGS: 193 13:21:52 -742.440462 5.6318 BFGS: 194 13:21:52 -741.886119 5.6115 BFGS: 195 13:21:52 -741.332408 5.5913 BFGS: 196 13:21:52 -740.779512 5.5712 BFGS: 197 13:21:52 -740.227315 5.5512 BFGS: 198 13:21:52 -739.675874 5.5312 BFGS: 199 13:21:53 -739.125265 5.5114 BFGS: 200 13:21:53 -738.575361 5.4916 BFGS: 201 13:21:53 -738.026164 5.4719 BFGS: 202 13:21:53 -737.477698 5.4523 BFGS: 203 13:21:53 -736.929961 5.4328 BFGS: 204 13:21:53 -736.383007 5.4133 BFGS: 205 13:21:53 -735.836781 5.3939 BFGS: 206 13:21:53 -735.291320 5.3747 BFGS: 207 13:21:54 -734.746627 5.3554 BFGS: 208 13:21:54 -734.202792 5.3363 BFGS: 209 13:21:54 -733.659603 5.3172 BFGS: 210 13:21:54 -733.117244 5.2983 BFGS: 211 13:21:54 -732.575617 5.2794 BFGS: 212 13:21:54 -732.034812 5.2605 BFGS: 213 13:21:54 -731.494693 5.2418 BFGS: 214 13:21:54 -730.955515 5.2231 BFGS: 215 13:21:55 -730.416996 5.2045 BFGS: 216 13:21:55 -729.879206 5.1860 BFGS: 217 13:21:55 -729.342148 5.1675 BFGS: 218 13:21:55 -728.805866 5.1492 BFGS: 219 13:21:55 -728.270408 5.1309 BFGS: 220 13:21:55 -727.735671 5.1126 BFGS: 221 13:21:55 -727.201762 5.0945 BFGS: 222 13:21:55 -726.668518 5.0764 BFGS: 223 13:21:55 -726.136080 5.0584 BFGS: 224 13:21:56 -725.604368 5.0405 BFGS: 225 13:21:56 -725.073453 5.0226 BFGS: 226 13:21:56 -724.543362 5.0048 BFGS: 227 13:21:56 -724.013983 4.9871 BFGS: 228 13:21:56 -723.485435 4.9694 BFGS: 229 13:21:56 -722.957580 4.9518 BFGS: 230 13:21:56 -722.430601 4.9343 BFGS: 231 13:21:56 -721.904236 4.9168 BFGS: 232 13:21:56 -721.378687 4.8995 BFGS: 233 13:21:57 -720.853898 4.8822 BFGS: 234 13:21:57 -720.329860 4.8649 BFGS: 235 13:21:57 -719.806616 4.8477 BFGS: 236 13:21:57 -719.284036 4.8306 BFGS: 237 13:21:57 -718.762365 4.8136 BFGS: 238 13:21:57 -718.241278 4.7966 BFGS: 239 13:21:57 -717.721022 4.7797 BFGS: 240 13:21:57 -717.201585 4.7629 BFGS: 241 13:21:57 -716.682761 4.7461 BFGS: 242 13:21:57 -716.164895 4.7294 BFGS: 243 13:21:58 -715.647703 4.7127 BFGS: 244 13:21:58 -715.131124 4.6961 BFGS: 245 13:21:58 -714.615342 4.6796 BFGS: 246 13:21:58 -714.100283 4.6632 BFGS: 247 13:21:58 -713.585936 4.6468 BFGS: 248 13:21:58 -713.072344 4.6305 BFGS: 249 13:21:58 -712.559571 4.6142 BFGS: 250 13:21:58 -712.047528 4.5980 BFGS: 251 13:21:59 -711.536239 4.5819 BFGS: 252 13:21:59 -711.025805 4.5658 BFGS: 253 13:21:59 -710.516005 4.5498 BFGS: 254 13:21:59 -710.006862 4.5339 BFGS: 255 13:21:59 -709.498637 4.5180 BFGS: 256 13:21:59 -708.990902 4.5022 BFGS: 257 13:21:59 -708.484011 4.4864 BFGS: 258 13:21:59 -707.977764 4.4707 BFGS: 259 13:21:59 -707.472209 4.4551 BFGS: 260 13:21:59 -706.967524 4.4395 BFGS: 261 13:21:59 -706.463445 4.4240 BFGS: 262 13:22:00 -705.960245 4.4085 BFGS: 263 13:22:00 -705.457643 4.3931 BFGS: 264 13:22:00 -704.955797 4.3777 BFGS: 265 13:22:00 -704.454679 4.3624 BFGS: 266 13:22:00 -703.954137 4.3472 BFGS: 267 13:22:00 -703.454562 4.3320 BFGS: 268 13:22:00 -702.955585 4.3168 BFGS: 269 13:22:00 -702.457472 4.3017 BFGS: 270 13:22:00 -701.959838 4.2867 BFGS: 271 13:22:00 -701.462880 4.2718 BFGS: 272 13:22:00 -700.966600 4.2569 BFGS: 273 13:22:00 -700.471017 4.2421 BFGS: 274 13:22:01 -699.976161 4.2273 BFGS: 275 13:22:01 -699.481989 4.2126 BFGS: 276 13:22:01 -698.988485 4.1979 BFGS: 277 13:22:01 -698.495876 4.1832 BFGS: 278 13:22:01 -698.002849 3.9669 BFGS: 279 13:22:01 -697.513489 3.9527 BFGS: 280 13:22:01 -697.024655 3.9386 BFGS: 281 13:22:01 -696.537569 4.1253 BFGS: 282 13:22:01 -696.048003 3.9104 BFGS: 283 13:22:02 -695.562012 3.8964 BFGS: 284 13:22:02 -695.076533 3.8824 BFGS: 285 13:22:02 -694.591641 3.8685 BFGS: 286 13:22:02 -694.107373 3.8547 BFGS: 287 13:22:02 -693.623780 3.8409 BFGS: 288 13:22:02 -693.140779 3.8271 BFGS: 289 13:22:02 -692.658269 3.8134 BFGS: 290 13:22:02 -692.176341 3.7998 BFGS: 291 13:22:02 -691.695039 3.7862 BFGS: 292 13:22:02 -691.214399 3.7727 BFGS: 293 13:22:02 -690.734344 3.7592 BFGS: 294 13:22:03 -690.254845 3.7458 BFGS: 295 13:22:03 -689.776064 3.7324 BFGS: 296 13:22:03 -689.298676 3.9157 BFGS: 297 13:22:03 -688.819132 3.7057 BFGS: 298 13:22:03 -688.343628 3.8886 BFGS: 299 13:22:03 -687.865706 3.6793 BFGS: 300 13:22:04 -687.390958 3.6661 BFGS: 301 13:22:04 -686.916852 3.6530 BFGS: 302 13:22:04 -686.443173 3.6400 BFGS: 303 13:22:04 -685.970888 3.8216 BFGS: 304 13:22:04 -685.496241 3.6140 BFGS: 305 13:22:05 -685.024745 3.6011 BFGS: 306 13:22:05 -684.553612 3.5882 BFGS: 307 13:22:05 -684.083056 3.5754 BFGS: 308 13:22:05 -683.612867 3.5627 BFGS: 309 13:22:06 -683.143264 3.5499 BFGS: 310 13:22:06 -682.674080 3.5373 BFGS: 311 13:22:06 -682.205611 3.5247 BFGS: 312 13:22:06 -681.738480 3.7043 BFGS: 313 13:22:06 -681.268832 3.4996 BFGS: 314 13:22:06 -680.801620 3.3774 BFGS: 315 13:22:06 -680.336299 3.3652 BFGS: 316 13:22:06 -679.871499 3.3529 BFGS: 317 13:22:07 -679.407221 3.3407 BFGS: 318 13:22:07 -678.943326 3.3286 BFGS: 319 13:22:07 -678.479991 3.3165 BFGS: 320 13:22:07 -678.017135 3.3045 BFGS: 321 13:22:07 -677.554741 3.2925 BFGS: 322 13:22:07 -677.092888 3.2806 BFGS: 323 13:22:08 -676.631598 3.2687 BFGS: 324 13:22:08 -676.171264 3.3649 BFGS: 325 13:22:08 -675.709849 3.2450 BFGS: 326 13:22:08 -675.250184 3.2332 BFGS: 327 13:22:08 -674.791073 3.2215 BFGS: 328 13:22:08 -674.332885 3.3173 BFGS: 329 13:22:08 -673.873749 3.1981 BFGS: 330 13:22:08 -673.416811 3.2937 BFGS: 331 13:22:09 -672.959142 3.2820 BFGS: 332 13:22:09 -672.501567 3.1635 BFGS: 333 13:22:09 -672.045670 3.1520 BFGS: 334 13:22:09 -671.590922 3.2471 BFGS: 335 13:22:09 -671.135389 3.2355 BFGS: 336 13:22:09 -670.680363 3.2240 BFGS: 337 13:22:09 -670.225376 3.1065 BFGS: 338 13:22:09 -669.772277 3.0952 BFGS: 339 13:22:10 -669.319504 3.0840 BFGS: 340 13:22:10 -668.867274 3.0728 BFGS: 341 13:22:10 -668.415499 3.0617 BFGS: 342 13:22:10 -667.964259 3.0506 BFGS: 343 13:22:10 -667.513678 3.0395 BFGS: 344 13:22:10 -667.063483 3.0285 BFGS: 345 13:22:11 -666.613969 3.0176 BFGS: 346 13:22:11 -666.165371 3.1113 BFGS: 347 13:22:11 -665.716260 3.1002 BFGS: 348 13:22:11 -665.267063 2.9849 BFGS: 349 13:22:11 -664.819688 2.9741 BFGS: 350 13:22:11 -664.372687 2.9633 BFGS: 351 13:22:11 -663.926301 2.9525 BFGS: 352 13:22:11 -663.480498 2.9418 BFGS: 353 13:22:11 -663.035153 2.9312 BFGS: 354 13:22:12 -662.590295 2.9206 BFGS: 355 13:22:12 -662.146083 2.9100 BFGS: 356 13:22:12 -661.702465 2.8994 BFGS: 357 13:22:12 -661.259202 2.8889 BFGS: 358 13:22:12 -660.816454 2.8785 BFGS: 359 13:22:12 -660.374320 2.8680 BFGS: 360 13:22:12 -659.932679 2.8576 BFGS: 361 13:22:12 -659.491562 2.8473 BFGS: 362 13:22:13 -659.050961 2.8370 BFGS: 363 13:22:13 -658.610931 2.8267 BFGS: 364 13:22:13 -658.171489 2.8165 BFGS: 365 13:22:13 -657.733100 2.9080 BFGS: 366 13:22:13 -657.293563 2.7961 BFGS: 367 13:22:13 -656.855750 2.7860 BFGS: 368 13:22:13 -656.418490 2.7759 BFGS: 369 13:22:14 -655.982191 2.8670 BFGS: 370 13:22:14 -655.544734 2.7558 BFGS: 371 13:22:14 -655.108941 2.7458 BFGS: 372 13:22:14 -654.674302 2.8366 BFGS: 373 13:22:14 -654.238417 2.7260 BFGS: 374 13:22:14 -653.804221 2.7161 BFGS: 375 13:22:15 -653.370545 2.7062 BFGS: 376 13:22:15 -652.937377 2.6964 BFGS: 377 13:22:15 -652.504812 2.6867 BFGS: 378 13:22:15 -652.072702 2.6769 BFGS: 379 13:22:15 -651.641148 2.6673 BFGS: 380 13:22:15 -651.210125 2.6576 BFGS: 381 13:22:15 -650.779609 2.6480 BFGS: 382 13:22:15 -650.350132 2.7376 BFGS: 383 13:22:16 -649.919663 2.6288 BFGS: 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0.0000 BFGS: 9992 13:30:34 -463.377466 0.0000 BFGS: 9993 13:30:34 -463.377467 0.0000 BFGS: 9994 13:30:34 -463.377466 0.0000 BFGS: 9995 13:30:34 -463.377466 0.0000 BFGS: 9996 13:30:34 -463.377466 0.0000 BFGS: 9997 13:30:34 -463.377467 0.0000 BFGS: 9998 13:30:34 -463.377466 0.0000 BFGS: 9999 13:30:34 -463.377466 0.0000 BFGS: 10000 13:30:34 -463.377467 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.194343499833832e-09 eV/Angstrom Maximum stress component: 2.6519623180373033e-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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[5.05104713e-29 6.80147401e-01 1.27174496e-29] [5.00000000e-01 1.80147401e-01 1.00000000e+00] [0.00000000e+00 3.19852599e-01 0.00000000e+00] [5.00000000e-01 8.19852599e-01 1.00000000e+00] [1.00000000e+00 2.17919001e-01 5.00000000e-01] [5.00000000e-01 7.17919001e-01 5.00000000e-01] [1.00000000e+00 7.82080999e-01 5.00000000e-01] [5.00000000e-01 2.82080999e-01 5.00000000e-01] [6.78088112e-01 2.83914504e-29 7.35260011e-01] [3.21911888e-01 0.00000000e+00 2.64739989e-01] [1.78088112e-01 5.00000000e-01 7.35260011e-01] [8.21911888e-01 5.00000000e-01 2.64739989e-01] [9.53802092e-01 0.00000000e+00 1.28053509e-01] [4.61979080e-02 2.25959059e-31 8.71946491e-01] [4.53802092e-01 5.00000000e-01 1.28053509e-01] [5.46197908e-01 5.00000000e-01 8.71946491e-01] [5.43144812e-01 0.00000000e+00 8.02589869e-01] [4.56855188e-01 0.00000000e+00 1.97410131e-01] [4.31448119e-02 5.00000000e-01 8.02589869e-01] [9.56855188e-01 5.00000000e-01 1.97410131e-01] [9.09843533e-01 1.87285942e-01 6.05660851e-01] [9.01564665e-02 1.87285942e-01 3.94339149e-01] [4.09843533e-01 6.87285942e-01 6.05660851e-01] [5.90156467e-01 6.87285942e-01 3.94339149e-01] [9.01564665e-02 8.12714058e-01 3.94339149e-01] [9.09843533e-01 8.12714058e-01 6.05660851e-01] [5.90156467e-01 3.12714058e-01 3.94339149e-01] [4.09843533e-01 3.12714058e-01 6.05660851e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [3.05978227e-01 0.00000000e+00 4.35827228e-01] [6.94021773e-01 0.00000000e+00 5.64172772e-01] [8.05978227e-01 5.00000000e-01 4.35827228e-01] [1.94021773e-01 5.00000000e-01 5.64172772e-01] [1.89321991e-01 0.00000000e+00 7.47060068e-01] [8.10678009e-01 0.00000000e+00 2.52939932e-01] [6.89321991e-01 5.00000000e-01 7.47060068e-01] [3.10678009e-01 5.00000000e-01 2.52939932e-01] [2.59742360e-01 2.02215577e-01 9.27378032e-01] [7.40257640e-01 2.02215577e-01 7.26219676e-02] [7.59742360e-01 7.02215577e-01 9.27378032e-01] [2.40257640e-01 7.02215577e-01 7.26219676e-02] [7.40257640e-01 7.97784423e-01 7.26219676e-02] [2.59742360e-01 7.97784423e-01 9.27378032e-01] [2.40257640e-01 2.97784423e-01 7.26219676e-02] [7.59742360e-01 2.97784423e-01 9.27378032e-01] [3.26200042e-01 8.16458540e-01 7.17805482e-01] [6.73799958e-01 8.16458540e-01 2.82194518e-01] [8.26200042e-01 3.16458540e-01 7.17805482e-01] [1.73799958e-01 3.16458540e-01 2.82194518e-01] [6.73799958e-01 1.83541460e-01 2.82194518e-01] [3.26200042e-01 1.83541460e-01 7.17805482e-01] [1.73799958e-01 6.83541460e-01 2.82194518e-01] [8.26200042e-01 6.83541460e-01 7.17805482e-01]] cellpar = Cell([[32.25606293945407, -2.289568544208706e-16, -5.730221802270126], [3.621707001581722e-17, 16.14664935394623, 1.8101798387311284e-16], [-25.490173908129197, 3.436475887930958e-16, 22.892974664648797]]) forces = [[-7.64740729e-28 -3.40944212e-10 -3.82228118e-27] [-7.64740729e-28 -3.40944212e-10 -3.82228118e-27] [ 7.64740729e-28 3.40944212e-10 3.82228118e-27] [ 7.64740729e-28 3.40944212e-10 3.82228118e-27] [ 1.83799812e-26 8.19434350e-09 9.18657182e-26] [ 1.83799812e-26 8.19434350e-09 9.18657182e-26] [-1.83799812e-26 -8.19434350e-09 -9.18657182e-26] [-1.83799812e-26 -8.19434350e-09 -9.18657182e-26] [-5.94451267e-11 -6.33316504e-26 -7.18490730e-09] [ 5.94451267e-11 6.33316504e-26 7.18490730e-09] [-5.94451267e-11 -6.33316504e-26 -7.18490730e-09] [ 5.94451267e-11 6.33316504e-26 7.18490730e-09] [ 2.31589286e-10 -1.72672752e-27 -5.04958253e-11] [-2.31589286e-10 1.72672752e-27 5.04958253e-11] [ 2.31589286e-10 -1.72672752e-27 -5.04958253e-11] [-2.31589286e-10 1.72672752e-27 5.04958253e-11] [-1.96829699e-10 2.27909764e-27 1.34509937e-10] [ 1.96829699e-10 -2.27909764e-27 -1.34509937e-10] [-1.96829699e-10 2.27909764e-27 1.34509937e-10] [ 1.96829699e-10 -2.27909764e-27 -1.34509937e-10] [-2.94688497e-09 -2.68200206e-09 7.64913848e-09] [ 2.94688497e-09 -2.68200206e-09 -7.64913848e-09] [-2.94688497e-09 -2.68200206e-09 7.64913848e-09] [ 2.94688497e-09 -2.68200206e-09 -7.64913848e-09] [ 2.94688497e-09 2.68200206e-09 -7.64913848e-09] [-2.94688497e-09 2.68200206e-09 7.64913848e-09] [ 2.94688497e-09 2.68200206e-09 -7.64913848e-09] [-2.94688497e-09 2.68200206e-09 7.64913848e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.98096933e-09 3.35428158e-26 5.68097074e-11] [ 5.98096933e-09 -3.35428158e-26 -5.68097074e-11] [-5.98096933e-09 3.35428158e-26 5.68097074e-11] [ 5.98096933e-09 -3.35428158e-26 -5.68097074e-11] [-8.12622864e-09 8.87140026e-27 -4.06520331e-09] [ 8.12622864e-09 -8.87140026e-27 4.06520331e-09] [-8.12622864e-09 8.87140026e-27 -4.06520331e-09] [ 8.12622864e-09 -8.87140026e-27 4.06520331e-09] [-2.80596927e-10 1.13836308e-09 4.42577771e-10] [ 2.80596927e-10 1.13836308e-09 -4.42577771e-10] [-2.80596927e-10 1.13836308e-09 4.42577771e-10] [ 2.80596927e-10 1.13836308e-09 -4.42577771e-10] [ 2.80596927e-10 -1.13836308e-09 -4.42577771e-10] [-2.80596927e-10 -1.13836308e-09 4.42577771e-10] [ 2.80596927e-10 -1.13836308e-09 -4.42577771e-10] [-2.80596927e-10 -1.13836308e-09 4.42577771e-10] [ 3.72873059e-09 2.84833673e-09 1.87515589e-09] [-3.72873059e-09 2.84833673e-09 -1.87515589e-09] [ 3.72873059e-09 2.84833673e-09 1.87515589e-09] [-3.72873059e-09 2.84833673e-09 -1.87515589e-09] [-3.72873059e-09 -2.84833673e-09 -1.87515589e-09] [ 3.72873059e-09 -2.84833673e-09 1.87515589e-09] [-3.72873059e-09 -2.84833673e-09 -1.87515589e-09] [ 3.72873059e-09 -2.84833673e-09 1.87515589e-09]] stress = [ 2.65196232e-10 2.51248281e-10 2.13122321e-10 2.51105826e-28 -2.59576328e-12 -4.70672451e-28] energy per atom = -8.58106419479669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0