element(s): ['Al', 'Ca', 'O'] AFLOW prototype label: A2BC4_mP56_14_4e_2e_8e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.5588', '0.69305985', '0.8263608', '140.3881', '0.2937267', '0.60730344', '0.17779651', '0.6950723', '0.59731426', '0.58475805', '0.82094708', '0.44280565', '0.45980482', '0.22439332', '0.44111634', '0.85637145', '0.53301962', '0.75591916', '0.17722301', '0.99526042', '0.78267701', '0.6210652', '0.34744196', '0.56730974', '0.064870676', '0.72953192', '0.57680821', '0.26692889', '0.15250204', '0.75695644', '0.080651764', '0.48830258', '0.65704444', '0.42728962', '0.2156789', '0.43395531', '0.17670751', '0.71425769', '0.42539828', '0.51100568', '0.76859391', '0.75613842', '0.56110163', '0.020236154', '0.51464134', '0.68953874'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.7062733 0.60730344 0.11593019] [0.3049277 0.59731426 0.11031425] [0.17905292 0.44280565 0.36114226] [0.77560668 0.44111634 0.36802187] [0.46698038 0.75591916 0.35579661] [0.00473958 0.78267701 0.37419522] [0.65255804 0.56730974 0.28257128] [0.27046808 0.57680821 0.46260303] [0.84749796 0.75695644 0.07185028] [0.51169742 0.65704444 0.06101296] [0.7843211 0.43395531 0.03897139] [0.28574231 0.42539828 0.20325201] [0.23140609 0.75613842 0.20749228] [0.97976385 0.51464134 0.33069741]] spacegroup = 14 cell = [[8.0381, 0, 0], [0, 8.704, 0], [0.90770480732815, 0, 10.338328278438]] ========================================= Step Time Energy fmax BFGS: 0 14:01:17 -376.893378 13.6288 BFGS: 1 14:01:18 -390.380326 9.1987 BFGS: 2 14:01:18 -397.599275 8.3407 BFGS: 3 14:01:18 -403.130204 4.6204 BFGS: 4 14:01:19 -406.859147 3.5712 BFGS: 5 14:01:19 -409.694116 3.4352 BFGS: 6 14:01:19 -412.101290 3.8506 BFGS: 7 14:01:19 -414.204448 4.3344 BFGS: 8 14:01:20 -415.861259 4.6490 BFGS: 9 14:01:20 -417.168043 4.8753 BFGS: 10 14:01:20 -418.255818 5.0271 BFGS: 11 14:01:21 -419.229602 5.1326 BFGS: 12 14:01:21 -420.155678 5.2374 BFGS: 13 14:01:22 -421.062132 5.3227 BFGS: 14 14:01:22 -421.964787 5.3985 BFGS: 15 14:01:23 -422.869200 5.4680 BFGS: 16 14:01:23 -423.779493 5.5345 BFGS: 17 14:01:24 -424.697448 5.5959 BFGS: 18 14:01:24 -425.623605 5.6587 BFGS: 19 14:01:25 -426.556727 5.7182 BFGS: 20 14:01:25 -427.494792 5.7776 BFGS: 21 14:01:25 -428.435134 5.8347 BFGS: 22 14:01:26 -429.376952 5.8927 BFGS: 23 14:01:26 -430.319720 5.9492 BFGS: 24 14:01:27 -431.262217 6.0058 BFGS: 25 14:01:27 -432.202558 6.0595 BFGS: 26 14:01:28 -433.139415 6.1205 BFGS: 27 14:01:28 -434.072657 6.1894 BFGS: 28 14:01:28 -435.001922 6.4655 BFGS: 29 14:01:29 -435.928090 6.8813 BFGS: 30 14:01:29 -436.851086 7.3133 BFGS: 31 14:01:30 -437.771614 7.7629 BFGS: 32 14:01:30 -438.691301 8.2310 BFGS: 33 14:01:30 -439.610867 8.7179 BFGS: 34 14:01:30 -440.530511 9.2263 BFGS: 35 14:01:31 -441.450247 9.7539 BFGS: 36 14:01:31 -442.368294 10.2986 BFGS: 37 14:01:31 -443.283052 10.8667 BFGS: 38 14:01:32 -444.186722 11.4491 BFGS: 39 14:01:32 -445.051979 12.0558 BFGS: 40 14:01:33 -445.864771 12.6452 BFGS: 41 14:01:33 -446.629836 13.2563 BFGS: 42 14:01:34 -447.369536 13.8007 BFGS: 43 14:01:35 -448.097709 14.3750 BFGS: 44 14:01:35 -448.828155 14.8348 BFGS: 45 14:01:36 -449.561930 15.3676 BFGS: 46 14:01:37 -450.307504 15.7417 BFGS: 47 14:01:37 -451.060767 16.2298 BFGS: 48 14:01:38 -451.827898 16.5690 BFGS: 49 14:01:39 -452.603651 16.9900 BFGS: 50 14:01:39 -453.388900 17.3514 BFGS: 51 14:01:40 -454.179523 17.7352 BFGS: 52 14:01:40 -454.971151 18.1218 BFGS: 53 14:01:41 -455.760011 18.5185 BFGS: 54 14:01:41 -456.538373 18.9338 BFGS: 55 14:01:42 -457.293882 19.3758 BFGS: 56 14:01:42 -458.016520 19.8304 BFGS: 57 14:01:42 -458.711453 20.2885 BFGS: 58 14:01:42 -459.400609 20.7110 BFGS: 59 14:01:43 -460.094463 21.0972 BFGS: 60 14:01:43 -460.794403 21.4444 BFGS: 61 14:01:44 -461.499113 21.7623 BFGS: 62 14:01:44 -462.207728 22.0672 BFGS: 63 14:01:45 -462.920596 22.3524 BFGS: 64 14:01:45 -463.635772 22.6418 BFGS: 65 14:01:46 -464.349203 22.9400 BFGS: 66 14:01:46 -465.062366 23.2448 BFGS: 67 14:01:46 -465.777240 23.5585 BFGS: 68 14:01:47 -466.494965 23.8855 BFGS: 69 14:01:47 -467.217602 24.2226 BFGS: 70 14:01:48 -467.946449 24.5764 BFGS: 71 14:01:48 -468.685276 24.9441 BFGS: 72 14:01:48 -469.438768 25.3361 BFGS: 73 14:01:49 -470.215068 25.7454 BFGS: 74 14:01:49 -471.024331 26.1882 BFGS: 75 14:01:50 -471.885654 26.6525 BFGS: 76 14:01:50 -472.832029 27.1738 BFGS: 77 14:01:51 -473.920630 27.7194 BFGS: 78 14:01:51 -475.225751 28.3715 BFGS: 79 14:01:51 -476.754083 28.9985 BFGS: 80 14:01:52 -478.392322 29.6903 BFGS: 81 14:01:52 -479.629081 30.6555 BFGS: 82 14:01:53 -481.099003 31.0616 BFGS: 83 14:01:53 -482.853090 31.4212 BFGS: 84 14:01:53 -484.545937 31.5519 BFGS: 85 14:01:54 -486.338177 32.0258 BFGS: 86 14:01:54 -488.612837 31.1549 BFGS: 87 14:01:54 -490.909611 30.4906 BFGS: 88 14:01:55 -492.762387 30.1734 BFGS: 89 14:01:55 -494.935057 31.4871 BFGS: 90 14:01:56 -496.960309 31.7840 BFGS: 91 14:01:56 -499.069501 32.0470 BFGS: 92 14:01:56 -501.197453 32.1070 BFGS: 93 14:01:57 -503.332067 32.2420 BFGS: 94 14:01:57 -505.619642 32.4132 BFGS: 95 14:01:57 -507.854379 32.7459 BFGS: 96 14:01:58 -509.755966 32.9568 BFGS: 97 14:01:58 -511.562428 32.9880 BFGS: 98 14:01:58 -513.336594 33.0312 BFGS: 99 14:01:58 -515.077281 33.0602 BFGS: 100 14:01:58 -516.830597 33.0250 BFGS: 101 14:01:58 -518.618936 32.8798 BFGS: 102 14:01:59 -520.448141 32.6487 BFGS: 103 14:01:59 -522.285262 32.3698 BFGS: 104 14:01:59 -524.100369 32.1004 BFGS: 105 14:02:00 -525.884441 31.8282 BFGS: 106 14:02:00 -527.630198 31.5713 BFGS: 107 14:02:00 -529.339668 31.3131 BFGS: 108 14:02:01 -531.020621 31.0559 BFGS: 109 14:02:01 -532.681938 30.7974 BFGS: 110 14:02:02 -534.333389 30.5179 BFGS: 111 14:02:02 -535.973905 30.2307 BFGS: 112 14:02:03 -537.606581 29.8788 BFGS: 113 14:02:03 -539.226946 29.5513 BFGS: 114 14:02:03 -540.845219 29.1343 BFGS: 115 14:02:04 -542.467581 28.7514 BFGS: 116 14:02:04 -544.094245 28.2937 BFGS: 117 14:02:05 -545.736121 27.8518 BFGS: 118 14:02:05 -547.387878 27.3672 BFGS: 119 14:02:05 -549.055628 26.8867 BFGS: 120 14:02:06 -550.738153 26.3818 BFGS: 121 14:02:06 -552.437044 25.8788 BFGS: 122 14:02:07 -554.145942 25.3677 BFGS: 123 14:02:07 -555.866904 24.8515 BFGS: 124 14:02:08 -557.594630 24.3286 BFGS: 125 14:02:08 -559.589668 23.7339 BFGS: 126 14:02:09 -561.758435 23.1130 BFGS: 127 14:02:09 -563.898842 22.4802 BFGS: 128 14:02:10 -566.135906 21.7382 BFGS: 129 14:02:10 -568.334537 20.9358 BFGS: 130 14:02:11 -570.413738 20.1127 BFGS: 131 14:02:11 -572.391269 19.3316 BFGS: 132 14:02:12 -574.281407 18.5628 BFGS: 133 14:02:12 -576.153442 17.8541 BFGS: 134 14:02:13 -578.003550 17.1394 BFGS: 135 14:02:13 -579.894762 16.4966 BFGS: 136 14:02:14 -581.781813 15.8472 BFGS: 137 14:02:15 -583.630751 15.2708 BFGS: 138 14:02:15 -585.510177 14.7211 BFGS: 139 14:02:15 -587.295706 14.2022 BFGS: 140 14:02:16 -589.058360 13.7585 BFGS: 141 14:02:16 -590.762361 13.3091 BFGS: 142 14:02:16 -592.419562 12.9301 BFGS: 143 14:02:17 -594.048916 12.5412 BFGS: 144 14:02:17 -595.649858 12.2055 BFGS: 145 14:02:18 -597.242564 11.8544 BFGS: 146 14:02:18 -598.826845 11.5411 BFGS: 147 14:02:19 -600.417125 11.2164 BFGS: 148 14:02:19 -602.015819 10.9175 BFGS: 149 14:02:19 -603.631367 10.6139 BFGS: 150 14:02:20 -605.269891 10.3256 BFGS: 151 14:02:20 -606.935496 10.0333 BFGS: 152 14:02:21 -608.636326 9.7522 BFGS: 153 14:02:21 -610.374887 9.4720 BFGS: 154 14:02:21 -612.162277 9.2128 BFGS: 155 14:02:22 -613.973050 9.3307 BFGS: 156 14:02:22 -615.801939 9.4783 BFGS: 157 14:02:22 -617.651189 9.7357 BFGS: 158 14:02:22 -619.523586 9.8525 BFGS: 159 14:02:22 -621.423634 10.1134 BFGS: 160 14:02:22 -623.350837 10.2048 BFGS: 161 14:02:22 -625.306988 10.4560 BFGS: 162 14:02:23 -627.292198 10.5353 BFGS: 163 14:02:23 -629.305271 10.7504 BFGS: 164 14:02:23 -631.342660 10.8287 BFGS: 165 14:02:23 -633.395749 10.9892 BFGS: 166 14:02:23 -635.464573 11.0533 BFGS: 167 14:02:23 -637.528390 11.1556 BFGS: 168 14:02:23 -639.591054 11.1880 BFGS: 169 14:02:23 -641.636204 11.2323 BFGS: 170 14:02:23 -643.669050 11.2204 BFGS: 171 14:02:23 -645.673211 11.2158 BFGS: 172 14:02:23 -647.667321 11.1589 BFGS: 173 14:02:23 -649.632030 11.1206 BFGS: 174 14:02:23 -651.594969 11.0255 BFGS: 175 14:02:23 -653.534363 10.9671 BFGS: 176 14:02:23 -655.486264 10.8420 BFGS: 177 14:02:24 -657.412729 10.7716 BFGS: 178 14:02:24 -659.352944 10.6325 BFGS: 179 14:02:24 -661.260049 10.8556 BFGS: 180 14:02:24 -663.175371 11.3536 BFGS: 181 14:02:24 -665.053931 11.8755 BFGS: 182 14:02:25 -666.945531 12.4308 BFGS: 183 14:02:25 -668.846092 12.9748 BFGS: 184 14:02:25 -670.779717 13.5923 BFGS: 185 14:02:26 -672.741886 14.1732 BFGS: 186 14:02:26 -674.699407 14.8007 BFGS: 187 14:02:27 -676.708894 15.3709 BFGS: 188 14:02:28 -678.784569 15.9240 BFGS: 189 14:02:28 -680.918039 16.3663 BFGS: 190 14:02:28 -683.161172 16.8525 BFGS: 191 14:02:28 -685.381220 17.4727 BFGS: 192 14:02:29 -687.584427 18.1708 BFGS: 193 14:02:29 -689.752319 18.7405 BFGS: 194 14:02:30 -691.874123 19.2699 BFGS: 195 14:02:30 -693.956714 19.7627 BFGS: 196 14:02:31 -696.040321 20.0690 BFGS: 197 14:02:32 -698.097038 20.5195 BFGS: 198 14:02:32 -700.135697 20.6925 BFGS: 199 14:02:33 -702.120203 21.0592 BFGS: 200 14:02:34 -704.031213 21.0831 BFGS: 201 14:02:34 -706.425983 20.8740 BFGS: 202 14:02:34 -708.513545 21.0772 BFGS: 203 14:02:35 -710.604697 20.7858 BFGS: 204 14:02:35 -712.714991 20.8272 BFGS: 205 14:02:35 -714.826263 20.4207 BFGS: 206 14:02:36 -716.949918 20.4155 BFGS: 207 14:02:36 -719.056631 20.0564 BFGS: 208 14:02:36 -721.153614 20.0138 BFGS: 209 14:02:36 -723.213209 19.7306 BFGS: 210 14:02:37 -725.237139 19.6559 BFGS: 211 14:02:37 -727.206777 19.4151 BFGS: 212 14:02:37 -729.136327 19.3037 BFGS: 213 14:02:38 -731.018739 19.0845 BFGS: 214 14:02:38 -732.889498 18.9548 BFGS: 215 14:02:38 -734.730742 18.7314 BFGS: 216 14:02:38 -736.614006 18.5697 BFGS: 217 14:02:39 -738.499019 18.3506 BFGS: 218 14:02:39 -740.524362 18.0253 BFGS: 219 14:02:39 -742.498548 17.6951 BFGS: 220 14:02:40 -744.511582 17.1821 BFGS: 221 14:02:40 -746.702482 16.7312 BFGS: 222 14:02:41 -748.951917 16.0513 BFGS: 223 14:02:41 -751.309281 15.5474 BFGS: 224 14:02:42 -753.830149 15.1974 BFGS: 225 14:02:42 -757.117979 14.3581 BFGS: 226 14:02:42 -760.562264 14.3200 BFGS: 227 14:02:43 -763.638476 13.8173 BFGS: 228 14:02:43 -766.422143 13.7930 BFGS: 229 14:02:44 -769.028878 13.5587 BFGS: 230 14:02:44 -772.214125 13.2524 BFGS: 231 14:02:45 -775.491524 12.6747 BFGS: 232 14:02:45 -778.615818 12.3321 BFGS: 233 14:02:45 -781.704930 11.8339 BFGS: 234 14:02:46 -785.236303 13.2643 BFGS: 235 14:02:46 -788.320538 14.2260 BFGS: 236 14:02:47 -790.984072 15.0958 BFGS: 237 14:02:47 -793.712233 16.1675 BFGS: 238 14:02:48 -795.837121 15.7152 BFGS: 239 14:02:48 -798.037301 15.1901 BFGS: 240 14:02:49 -799.808559 14.3657 BFGS: 241 14:02:49 -801.870385 13.6785 BFGS: 242 14:02:49 -803.596799 12.8800 BFGS: 243 14:02:50 -805.498560 11.8705 BFGS: 244 14:02:50 -807.443144 10.9698 BFGS: 245 14:02:50 -809.296070 9.9109 BFGS: 246 14:02:50 -811.015595 9.0835 BFGS: 247 14:02:50 -812.552376 8.1789 BFGS: 248 14:02:51 -813.977478 7.4203 BFGS: 249 14:02:51 -815.252353 6.6255 BFGS: 250 14:02:51 -816.450530 6.7766 BFGS: 251 14:02:51 -817.528719 6.1117 BFGS: 252 14:02:52 -818.582047 6.3856 BFGS: 253 14:02:52 -819.599701 6.0199 BFGS: 254 14:02:53 -820.669112 5.9990 BFGS: 255 14:02:53 -821.810714 6.2181 BFGS: 256 14:02:53 -823.102353 6.7575 BFGS: 257 14:02:54 -824.581313 7.5640 BFGS: 258 14:02:54 -825.987076 8.5856 BFGS: 259 14:02:54 -827.310614 9.6886 BFGS: 260 14:02:55 -828.579237 10.8567 BFGS: 261 14:02:55 -829.839689 11.9655 BFGS: 262 14:02:56 -831.090253 12.8654 BFGS: 263 14:02:56 -832.342610 13.2691 BFGS: 264 14:02:56 -833.619408 12.8196 BFGS: 265 14:02:57 -834.885644 11.3029 BFGS: 266 14:02:57 -836.093766 9.2835 BFGS: 267 14:02:57 -837.214568 6.9143 BFGS: 268 14:02:58 -838.042314 5.8150 BFGS: 269 14:02:58 -838.854934 5.4640 BFGS: 270 14:02:59 -839.558013 5.4673 BFGS: 271 14:02:59 -840.208080 5.4201 BFGS: 272 14:02:59 -840.797904 5.4553 BFGS: 273 14:02:59 -841.371662 5.2074 BFGS: 274 14:02:59 -841.915997 5.0939 BFGS: 275 14:02:59 -842.450579 4.8444 BFGS: 276 14:02:59 -842.973175 4.6113 BFGS: 277 14:02:59 -843.487336 4.3283 BFGS: 278 14:02:59 -843.993108 4.0958 BFGS: 279 14:03:00 -844.490547 3.9867 BFGS: 280 14:03:00 -844.980693 3.8406 BFGS: 281 14:03:00 -845.463141 3.6941 BFGS: 282 14:03:00 -845.933544 3.5337 BFGS: 283 14:03:00 -846.388335 3.3763 BFGS: 284 14:03:00 -846.828913 3.2115 BFGS: 285 14:03:00 -847.255326 3.0496 BFGS: 286 14:03:00 -847.670600 2.8931 BFGS: 287 14:03:00 -848.074898 2.9045 BFGS: 288 14:03:00 -848.470620 2.9559 BFGS: 289 14:03:00 -848.859947 2.9790 BFGS: 290 14:03:00 -849.244051 2.9725 BFGS: 291 14:03:00 -849.623824 2.9304 BFGS: 292 14:03:00 -849.990864 3.0965 BFGS: 293 14:03:00 -850.334213 3.4314 BFGS: 294 14:03:00 -850.636565 3.5791 BFGS: 295 14:03:00 -850.916670 3.8128 BFGS: 296 14:03:00 -851.214678 4.1931 BFGS: 297 14:03:00 -851.531885 4.5457 BFGS: 298 14:03:00 -851.866495 4.7796 BFGS: 299 14:03:00 -852.169173 4.8208 BFGS: 300 14:03:01 -852.420944 4.7867 BFGS: 301 14:03:01 -852.630302 4.6170 BFGS: 302 14:03:01 -852.810352 4.4810 BFGS: 303 14:03:01 -852.975057 4.2625 BFGS: 304 14:03:01 -853.131689 4.1097 BFGS: 305 14:03:01 -853.285007 4.1029 BFGS: 306 14:03:01 -853.436082 4.2054 BFGS: 307 14:03:01 -853.585429 4.2756 BFGS: 308 14:03:01 -853.732528 4.3395 BFGS: 309 14:03:01 -853.877401 4.4053 BFGS: 310 14:03:01 -854.019200 4.5383 BFGS: 311 14:03:01 -854.156912 4.6602 BFGS: 312 14:03:01 -854.288539 4.7709 BFGS: 313 14:03:01 -854.415271 4.8648 BFGS: 314 14:03:01 -854.543269 4.9479 BFGS: 315 14:03:01 -854.676735 5.0219 BFGS: 316 14:03:01 -854.808228 5.0896 BFGS: 317 14:03:01 -854.963518 5.1537 BFGS: 318 14:03:01 -855.105973 5.2605 BFGS: 319 14:03:01 -855.248203 5.4679 BFGS: 320 14:03:01 -855.459937 5.5304 BFGS: 321 14:03:02 -855.640049 5.7311 BFGS: 322 14:03:02 -855.822200 5.9058 BFGS: 323 14:03:02 -856.006019 6.1173 BFGS: 324 14:03:02 -856.190504 6.3193 BFGS: 325 14:03:02 -856.374597 6.5395 BFGS: 326 14:03:02 -856.559534 6.7535 BFGS: 327 14:03:02 -856.745554 6.9762 BFGS: 328 14:03:02 -856.929679 7.1914 BFGS: 329 14:03:02 -857.113868 7.4122 BFGS: 330 14:03:02 -857.298141 7.6280 BFGS: 331 14:03:02 -857.481724 7.8435 BFGS: 332 14:03:02 -857.664306 8.0516 BFGS: 333 14:03:02 -857.847046 8.2576 BFGS: 334 14:03:03 -858.027433 8.4580 BFGS: 335 14:03:03 -858.208035 8.6524 BFGS: 336 14:03:03 -858.387257 8.8416 BFGS: 337 14:03:03 -858.564754 9.0235 BFGS: 338 14:03:04 -858.741285 9.1984 BFGS: 339 14:03:04 -858.915950 9.3659 BFGS: 340 14:03:04 -859.087955 9.5270 BFGS: 341 14:03:04 -859.257507 9.6819 BFGS: 342 14:03:05 -859.426242 9.8200 BFGS: 343 14:03:05 -859.596057 9.9390 BFGS: 344 14:03:05 -859.769507 10.0454 BFGS: 345 14:03:06 -859.947496 10.1452 BFGS: 346 14:03:06 -860.128034 10.2315 BFGS: 347 14:03:06 -860.314464 10.3209 BFGS: 348 14:03:06 -860.503958 10.3913 BFGS: 349 14:03:07 -860.700574 10.4748 BFGS: 350 14:03:07 -860.900154 10.5288 BFGS: 351 14:03:07 -861.106930 10.5960 BFGS: 352 14:03:07 -861.318602 10.6345 BFGS: 353 14:03:08 -861.530605 10.6880 BFGS: 354 14:03:08 -861.739675 10.7078 BFGS: 355 14:03:09 -861.947054 10.7461 BFGS: 356 14:03:09 -862.152738 10.7442 BFGS: 357 14:03:09 -862.360152 10.7729 BFGS: 358 14:03:10 -862.568408 10.7637 BFGS: 359 14:03:10 -862.776534 10.7802 BFGS: 360 14:03:10 -862.992967 10.7602 BFGS: 361 14:03:11 -863.210618 10.7691 BFGS: 362 14:03:11 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-1359.492528 0.4255 BFGS: 9831 14:18:13 -1359.492528 0.4255 BFGS: 9832 14:18:13 -1359.492528 0.4255 BFGS: 9833 14:18:13 -1359.492528 0.4255 BFGS: 9834 14:18:13 -1359.492528 0.4255 BFGS: 9835 14:18:13 -1359.492528 0.4255 BFGS: 9836 14:18:13 -1359.492528 0.4255 BFGS: 9837 14:18:13 -1359.492528 0.4255 BFGS: 9838 14:18:13 -1359.492528 0.4255 BFGS: 9839 14:18:13 -1359.492528 0.4255 BFGS: 9840 14:18:13 -1359.492528 0.4255 BFGS: 9841 14:18:13 -1359.492528 0.4255 BFGS: 9842 14:18:13 -1359.492528 0.4255 BFGS: 9843 14:18:14 -1359.492528 0.4255 BFGS: 9844 14:18:14 -1359.492528 0.4255 BFGS: 9845 14:18:14 -1359.492528 0.4255 BFGS: 9846 14:18:14 -1359.492528 0.4255 BFGS: 9847 14:18:14 -1359.492528 0.4255 BFGS: 9848 14:18:14 -1359.492528 0.4255 BFGS: 9849 14:18:14 -1359.492528 0.4255 BFGS: 9850 14:18:14 -1359.492528 0.4255 BFGS: 9851 14:18:14 -1359.492528 0.4255 BFGS: 9852 14:18:14 -1359.492528 0.4255 BFGS: 9853 14:18:14 -1359.492528 0.4255 BFGS: 9854 14:18:14 -1359.492528 0.4255 BFGS: 9855 14:18:14 -1359.492528 0.4255 BFGS: 9856 14:18:14 -1359.492528 0.4255 BFGS: 9857 14:18:14 -1359.492528 0.4255 BFGS: 9858 14:18:14 -1359.492528 0.4255 BFGS: 9859 14:18:14 -1359.492528 0.4255 BFGS: 9860 14:18:14 -1359.492528 0.4255 BFGS: 9861 14:18:15 -1359.492528 0.4255 BFGS: 9862 14:18:15 -1359.492528 0.4255 BFGS: 9863 14:18:15 -1359.492528 0.4255 BFGS: 9864 14:18:15 -1359.492528 0.4255 BFGS: 9865 14:18:15 -1359.492528 0.4255 BFGS: 9866 14:18:15 -1359.492528 0.4255 BFGS: 9867 14:18:15 -1359.492528 0.4255 BFGS: 9868 14:18:15 -1359.492528 0.4255 BFGS: 9869 14:18:15 -1359.492528 0.4255 BFGS: 9870 14:18:15 -1359.492528 0.4255 BFGS: 9871 14:18:15 -1359.492528 0.4255 BFGS: 9872 14:18:15 -1359.492528 0.4255 BFGS: 9873 14:18:15 -1359.492528 0.4255 BFGS: 9874 14:18:15 -1359.492528 0.4255 BFGS: 9875 14:18:15 -1359.492528 0.4255 BFGS: 9876 14:18:15 -1359.492528 0.4255 BFGS: 9877 14:18:15 -1359.492528 0.4255 BFGS: 9878 14:18:15 -1359.492528 0.4255 BFGS: 9879 14:18:16 -1359.492528 0.4255 BFGS: 9880 14:18:16 -1359.492528 0.4255 BFGS: 9881 14:18:16 -1359.492528 0.4255 BFGS: 9882 14:18:16 -1359.492528 0.4255 BFGS: 9883 14:18:16 -1359.492528 0.4255 BFGS: 9884 14:18:16 -1359.492528 0.4255 BFGS: 9885 14:18:16 -1359.492528 0.4255 BFGS: 9886 14:18:16 -1359.492528 0.4255 BFGS: 9887 14:18:16 -1359.492528 0.4255 BFGS: 9888 14:18:16 -1359.492528 0.4255 BFGS: 9889 14:18:16 -1359.492528 0.4255 BFGS: 9890 14:18:16 -1359.492528 0.4255 BFGS: 9891 14:18:16 -1359.492528 0.4255 BFGS: 9892 14:18:16 -1359.492528 0.4255 BFGS: 9893 14:18:16 -1359.492528 0.4255 BFGS: 9894 14:18:16 -1359.492528 0.4255 BFGS: 9895 14:18:16 -1359.492528 0.4255 BFGS: 9896 14:18:17 -1359.492528 0.4255 BFGS: 9897 14:18:17 -1359.492528 0.4255 BFGS: 9898 14:18:17 -1359.492528 0.4255 BFGS: 9899 14:18:17 -1359.492528 0.4255 BFGS: 9900 14:18:17 -1359.492528 0.4255 BFGS: 9901 14:18:17 -1359.492528 0.4255 BFGS: 9902 14:18:17 -1359.492528 0.4255 BFGS: 9903 14:18:17 -1359.492528 0.4255 BFGS: 9904 14:18:17 -1359.492528 0.4255 BFGS: 9905 14:18:17 -1359.492528 0.4255 BFGS: 9906 14:18:17 -1359.492528 0.4255 BFGS: 9907 14:18:17 -1359.492528 0.4255 BFGS: 9908 14:18:17 -1359.492528 0.4255 BFGS: 9909 14:18:17 -1359.492528 0.4255 BFGS: 9910 14:18:17 -1359.492528 0.4255 BFGS: 9911 14:18:17 -1359.492528 0.4255 BFGS: 9912 14:18:17 -1359.492528 0.4255 BFGS: 9913 14:18:18 -1359.492528 0.4255 BFGS: 9914 14:18:18 -1359.492528 0.4255 BFGS: 9915 14:18:18 -1359.492528 0.4255 BFGS: 9916 14:18:18 -1359.492528 0.4255 BFGS: 9917 14:18:18 -1359.492528 0.4255 BFGS: 9918 14:18:18 -1359.492528 0.4255 BFGS: 9919 14:18:18 -1359.492528 0.4255 BFGS: 9920 14:18:18 -1359.492528 0.4255 BFGS: 9921 14:18:18 -1359.492528 0.4255 BFGS: 9922 14:18:18 -1359.492528 0.4255 BFGS: 9923 14:18:18 -1359.492528 0.4255 BFGS: 9924 14:18:18 -1359.492528 0.4255 BFGS: 9925 14:18:18 -1359.492528 0.4255 BFGS: 9926 14:18:18 -1359.492528 0.4255 BFGS: 9927 14:18:18 -1359.492528 0.4255 BFGS: 9928 14:18:19 -1359.492528 0.4255 BFGS: 9929 14:18:19 -1359.492528 0.4255 BFGS: 9930 14:18:19 -1359.492528 0.4255 BFGS: 9931 14:18:19 -1359.492528 0.4255 BFGS: 9932 14:18:19 -1359.492528 0.4255 BFGS: 9933 14:18:19 -1359.492528 0.4255 BFGS: 9934 14:18:19 -1359.492528 0.4255 BFGS: 9935 14:18:19 -1359.492528 0.4255 BFGS: 9936 14:18:19 -1359.492528 0.4255 BFGS: 9937 14:18:19 -1359.492528 0.4255 BFGS: 9938 14:18:19 -1359.492528 0.4255 BFGS: 9939 14:18:19 -1359.492528 0.4255 BFGS: 9940 14:18:19 -1359.492528 0.4255 BFGS: 9941 14:18:20 -1359.492528 0.4255 BFGS: 9942 14:18:20 -1359.492528 0.4255 BFGS: 9943 14:18:20 -1359.492528 0.4255 BFGS: 9944 14:18:20 -1359.492528 0.4255 BFGS: 9945 14:18:20 -1359.492528 0.4255 BFGS: 9946 14:18:20 -1359.492528 0.4255 BFGS: 9947 14:18:20 -1359.492528 0.4255 BFGS: 9948 14:18:20 -1359.492528 0.4255 BFGS: 9949 14:18:20 -1359.492528 0.4255 BFGS: 9950 14:18:20 -1359.492528 0.4255 BFGS: 9951 14:18:20 -1359.492528 0.4255 BFGS: 9952 14:18:20 -1359.492528 0.4255 BFGS: 9953 14:18:20 -1359.492528 0.4255 BFGS: 9954 14:18:20 -1359.492528 0.4255 BFGS: 9955 14:18:21 -1359.492528 0.4255 BFGS: 9956 14:18:21 -1359.492528 0.4255 BFGS: 9957 14:18:21 -1359.492528 0.4255 BFGS: 9958 14:18:21 -1359.492528 0.4255 BFGS: 9959 14:18:21 -1359.492528 0.4255 BFGS: 9960 14:18:21 -1359.492528 0.4255 BFGS: 9961 14:18:21 -1359.492528 0.4255 BFGS: 9962 14:18:21 -1359.492528 0.4255 BFGS: 9963 14:18:21 -1359.492528 0.4255 BFGS: 9964 14:18:21 -1359.492528 0.4255 BFGS: 9965 14:18:21 -1359.492528 0.4255 BFGS: 9966 14:18:21 -1359.492528 0.4255 BFGS: 9967 14:18:21 -1359.492528 0.4255 BFGS: 9968 14:18:21 -1359.492528 0.4255 BFGS: 9969 14:18:21 -1359.492528 0.4255 BFGS: 9970 14:18:21 -1359.492528 0.4255 BFGS: 9971 14:18:21 -1359.492528 0.4255 BFGS: 9972 14:18:22 -1359.492528 0.4255 BFGS: 9973 14:18:22 -1359.492528 0.4255 BFGS: 9974 14:18:22 -1359.492528 0.4255 BFGS: 9975 14:18:22 -1359.492528 0.4255 BFGS: 9976 14:18:22 -1359.492528 0.4255 BFGS: 9977 14:18:22 -1359.492528 0.4255 BFGS: 9978 14:18:22 -1359.492528 0.4255 BFGS: 9979 14:18:22 -1359.492528 0.4255 BFGS: 9980 14:18:22 -1359.492528 0.4255 BFGS: 9981 14:18:22 -1359.492528 0.4255 BFGS: 9982 14:18:22 -1359.492528 0.4255 BFGS: 9983 14:18:22 -1359.492528 0.4255 BFGS: 9984 14:18:22 -1359.492528 0.4255 BFGS: 9985 14:18:22 -1359.492528 0.4255 BFGS: 9986 14:18:22 -1359.492528 0.4255 BFGS: 9987 14:18:22 -1359.492528 0.4255 BFGS: 9988 14:18:22 -1359.492528 0.4255 BFGS: 9989 14:18:23 -1359.492528 0.4255 BFGS: 9990 14:18:23 -1359.492528 0.4255 BFGS: 9991 14:18:23 -1359.492528 0.4255 BFGS: 9992 14:18:23 -1359.492528 0.4255 BFGS: 9993 14:18:23 -1359.492528 0.4255 BFGS: 9994 14:18:23 -1359.492528 0.4255 BFGS: 9995 14:18:23 -1359.492528 0.4255 BFGS: 9996 14:18:23 -1359.492528 0.4255 BFGS: 9997 14:18:23 -1359.492528 0.4255 BFGS: 9998 14:18:23 -1359.492528 0.4255 BFGS: 9999 14:18:23 -1359.492528 0.4255 BFGS: 10000 14:18:23 -1359.492528 0.4255 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.4043989182731035 eV/Angstrom Maximum stress component: 0.019191883560807553 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', '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', 'O', 'O', 'O', 'O'] basis = [[8.60757204e-01 7.38345431e-01 1.05801786e-01] [1.39242796e-01 2.38345431e-01 3.94198214e-01] [1.39242796e-01 2.61654569e-01 8.94198214e-01] [8.60757204e-01 7.61654569e-01 6.05801786e-01] [1.53215046e-01 7.51737798e-01 1.93172364e-02] [8.46784954e-01 2.51737798e-01 4.80682764e-01] [8.46784954e-01 2.48262202e-01 9.80682764e-01] [1.53215046e-01 7.48262202e-01 5.19317236e-01] [8.64934265e-01 7.40016505e-01 3.64896867e-01] [1.35065735e-01 2.40016505e-01 1.35103133e-01] [1.35065735e-01 2.59983495e-01 6.35103133e-01] [8.64934265e-01 7.59983495e-01 8.64896867e-01] [8.18523281e-01 2.51914618e-01 2.27877900e-01] [1.81476719e-01 7.51914618e-01 2.72122100e-01] [1.81476719e-01 7.48085382e-01 7.72122100e-01] [8.18523281e-01 2.48085382e-01 7.27877900e-01] [6.06524705e-01 2.53667903e-01 4.85330248e-01] [3.93475295e-01 7.53667903e-01 1.46697515e-02] [3.93475295e-01 7.46332097e-01 5.14669752e-01] [6.06524705e-01 2.46332097e-01 9.85330248e-01] [6.33338539e-01 7.52777678e-01 7.36053710e-01] [3.66661461e-01 2.52777678e-01 7.63946290e-01] [3.66661461e-01 2.47222322e-01 2.63946290e-01] [6.33338539e-01 7.47222322e-01 2.36053710e-01] [3.91121519e-02 9.07789032e-01 1.82490816e-01] [9.60887848e-01 4.07789032e-01 3.17509184e-01] [9.60887848e-01 9.22109684e-02 8.17509184e-01] [3.91121519e-02 5.92210968e-01 6.82490816e-01] [3.30039819e-02 6.20262854e-01 3.82132568e-01] [9.66996018e-01 1.20262854e-01 1.17867432e-01] [9.66996018e-01 3.79737146e-01 6.17867432e-01] [3.30039819e-02 8.79737146e-01 8.82132568e-01] [9.79574206e-01 6.87093377e-01 2.47320183e-01] [2.04257938e-02 1.87093377e-01 2.52679817e-01] [2.04257938e-02 3.12906623e-01 7.52679817e-01] [9.79574206e-01 8.12906623e-01 7.47320183e-01] [2.92120123e-04 8.75243355e-01 4.14129197e-02] [9.99707880e-01 3.75243355e-01 4.58587080e-01] [9.99707880e-01 1.24756645e-01 9.58587080e-01] [2.92120123e-04 6.24756645e-01 5.41412920e-01] [9.95614893e-01 3.77033201e-01 4.11435959e-02] [4.38510672e-03 8.77033201e-01 4.58856404e-01] [4.38510672e-03 6.22966799e-01 9.58856404e-01] [9.95614893e-01 1.22966799e-01 5.41143596e-01] [5.95623587e-02 4.79733719e-01 2.56962684e-01] [9.40437641e-01 9.79733719e-01 2.43037316e-01] [9.40437641e-01 5.20266281e-01 7.43037316e-01] [5.95623587e-02 2.02662808e-02 7.56962684e-01] [3.15717507e-02 6.20443663e-01 1.24843251e-01] [9.68428249e-01 1.20443663e-01 3.75156749e-01] [9.68428249e-01 3.79556337e-01 8.75156749e-01] [3.15717507e-02 8.79556337e-01 6.24843251e-01] [9.60222201e-01 4.08140622e-01 1.73732565e-01] [3.97777986e-02 9.08140622e-01 3.26267435e-01] [3.97777986e-02 5.91859378e-01 8.26267435e-01] [9.60222201e-01 9.18593780e-02 6.73732565e-01]] cellpar = Cell([[10.887745279701155, 3.209449975835849e-17, -2.3347179372331057], [4.095157694186917e-18, 4.096995812380978, -3.293718325032054e-17], [0.9955839719922283, -7.426122197584334e-18, 8.96298903825999]]) forces = [[-0.03047046 0.00153899 0.05228312] [ 0.03047046 0.00153899 -0.05228312] [ 0.03047046 -0.00153899 -0.05228312] [-0.03047046 -0.00153899 0.05228312] [-0.07339138 0.29596375 0.04483755] [ 0.07339138 0.29596375 -0.04483755] [ 0.07339138 -0.29596375 -0.04483755] [-0.07339138 -0.29596375 0.04483755] [ 0.01794943 -0.13335696 0.11057185] [-0.01794943 -0.13335696 -0.11057185] [-0.01794943 0.13335696 -0.11057185] [ 0.01794943 0.13335696 0.11057185] [-0.00856949 0.16920881 -0.00114217] [ 0.00856949 0.16920881 0.00114217] [ 0.00856949 -0.16920881 0.00114217] [-0.00856949 -0.16920881 -0.00114217] [ 0.09211885 -0.31034372 0.13988492] [-0.09211885 -0.31034372 -0.13988492] [-0.09211885 0.31034372 -0.13988492] [ 0.09211885 0.31034372 0.13988492] [ 0.21003974 -0.34446307 0.40439892] [-0.21003974 -0.34446307 -0.40439892] [-0.21003974 0.34446307 -0.40439892] [ 0.21003974 0.34446307 0.40439892] [-0.01052406 0.14177088 0.09481587] [ 0.01052406 0.14177088 -0.09481587] [ 0.01052406 -0.14177088 -0.09481587] [-0.01052406 -0.14177088 0.09481587] [-0.07508887 0.20529926 0.20194258] [ 0.07508887 0.20529926 -0.20194258] [ 0.07508887 -0.20529926 -0.20194258] [-0.07508887 -0.20529926 0.20194258] [-0.17964033 0.09654096 -0.13334297] [ 0.17964033 0.09654096 0.13334297] [ 0.17964033 -0.09654096 0.13334297] [-0.17964033 -0.09654096 -0.13334297] [-0.01664312 -0.30615813 -0.13266946] [ 0.01664312 -0.30615813 0.13266946] [ 0.01664312 0.30615813 0.13266946] [-0.01664312 0.30615813 -0.13266946] [-0.08499703 -0.10141378 -0.1210025 ] [ 0.08499703 -0.10141378 0.1210025 ] [ 0.08499703 0.10141378 0.1210025 ] [-0.08499703 0.10141378 -0.1210025 ] [ 0.04170634 0.00953635 0.3319103 ] [-0.04170634 0.00953635 -0.3319103 ] [-0.04170634 -0.00953635 -0.3319103 ] [ 0.04170634 -0.00953635 0.3319103 ] [ 0.0537249 0.16571898 0.04870803] [-0.0537249 0.16571898 -0.04870803] [-0.0537249 -0.16571898 -0.04870803] [ 0.0537249 -0.16571898 0.04870803] [ 0.04891634 0.1301251 0.08028754] [-0.04891634 0.1301251 -0.08028754] [-0.04891634 -0.1301251 -0.08028754] [ 0.04891634 -0.1301251 0.08028754]] stress = [-1.91918836e-02 -6.01841190e-03 -7.30186714e-03 1.57820560e-20 -1.70291660e-02 1.53467021e-20] energy per atom = -24.27665227837404 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0