element(s): ['Al', 'O'] AFLOW prototype label: A2B3_oP40_33_4a_6a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8852', '1.718599', '1.8475395', '0.18580639', '0.8463828', '0.65702946', '0.32650992', '0.030701775', '0.36828859', '0.32256152', '0.3475339', '0.56899053', '0.31546298', '0.66013996', '0.37825664', '0.47768196', '0.82436666', '0.49680587', '0.52118114', '0.51178569', '0.50382021', '0.15717832', '0.16873177', '0.24227731', '0.15696299', '0.49873703', '0.27450837', '0.98087873', '0.3314869', '0.50965875', '0.15591305', '0.83895803', '0.26776427'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.18580639 0.8463828 0.65702946] [0.32650992 0.03070178 0.36828859] [0.32256152 0.3475339 0.56899053] [0.31546298 0.66013996 0.37825664] [0.47768196 0.82436666 0.49680587] [0.52118114 0.51178569 0.50382021] [0.15717832 0.16873177 0.24227731] [0.15696299 0.49873703 0.27450837] [0.98087873 0.3314869 0.50965875] [0.15591305 0.83895803 0.26776427]] spacegroup = 33 cell = [[4.8852, 0, 0], [0, 8.3957, 0], [0, 0, 9.0256]] ========================================= Step Time Energy fmax BFGS: 0 10:23:34 -464.966867 17.6354 BFGS: 1 10:23:34 -478.859787 13.1937 BFGS: 2 10:23:34 -486.663481 9.9111 BFGS: 3 10:23:34 -492.492030 10.2848 BFGS: 4 10:23:34 -496.742377 10.2998 BFGS: 5 10:23:35 -500.454857 10.3277 BFGS: 6 10:23:35 -503.909740 10.2851 BFGS: 7 10:23:35 -507.141179 10.2596 BFGS: 8 10:23:35 -510.191176 10.3161 BFGS: 9 10:23:35 -513.046984 10.2941 BFGS: 10 10:23:35 -515.719087 10.2868 BFGS: 11 10:23:35 -518.198378 10.2407 BFGS: 12 10:23:35 -520.478318 10.1839 BFGS: 13 10:23:35 -522.613205 10.1408 BFGS: 14 10:23:35 -524.631924 10.0747 BFGS: 15 10:23:35 -526.551742 10.0175 BFGS: 16 10:23:35 -528.405477 9.9860 BFGS: 17 10:23:36 -530.206459 9.9393 BFGS: 18 10:23:36 -531.968980 9.9062 BFGS: 19 10:23:36 -533.708391 9.8894 BFGS: 20 10:23:36 -535.425701 9.8605 BFGS: 21 10:23:36 -537.133916 9.8506 BFGS: 22 10:23:36 -538.840119 9.8398 BFGS: 23 10:23:37 -540.543341 9.8328 BFGS: 24 10:23:37 -542.249345 9.8292 BFGS: 25 10:23:37 -543.950633 9.8244 BFGS: 26 10:23:37 -545.609354 9.7994 BFGS: 27 10:23:37 -547.171053 9.7353 BFGS: 28 10:23:37 -548.670859 9.6655 BFGS: 29 10:23:37 -550.131983 9.5879 BFGS: 30 10:23:37 -551.565115 9.5085 BFGS: 31 10:23:37 -552.990335 9.4380 BFGS: 32 10:23:37 -554.402513 9.3648 BFGS: 33 10:23:37 -555.818712 9.3041 BFGS: 34 10:23:37 -557.236773 9.2439 BFGS: 35 10:23:37 -558.656746 9.1816 BFGS: 36 10:23:37 -560.067331 9.1070 BFGS: 37 10:23:37 -561.434802 9.0184 BFGS: 38 10:23:37 -562.811479 8.9277 BFGS: 39 10:23:37 -564.262141 8.8599 BFGS: 40 10:23:37 -565.562475 8.7652 BFGS: 41 10:23:38 -566.846348 8.6642 BFGS: 42 10:23:38 -568.073057 8.5838 BFGS: 43 10:23:38 -569.272283 8.4864 BFGS: 44 10:23:38 -570.468543 8.3989 BFGS: 45 10:23:38 -571.677042 8.3126 BFGS: 46 10:23:38 -572.889558 8.2281 BFGS: 47 10:23:38 -574.140312 8.1450 BFGS: 48 10:23:38 -575.431117 8.0669 BFGS: 49 10:23:38 -576.777122 7.9914 BFGS: 50 10:23:38 -578.182399 7.9260 BFGS: 51 10:23:38 -579.652750 7.8687 BFGS: 52 10:23:38 -581.221399 7.8295 BFGS: 53 10:23:38 -582.863001 7.8101 BFGS: 54 10:23:39 -584.579403 7.8129 BFGS: 55 10:23:39 -586.396520 7.8481 BFGS: 56 10:23:39 -588.368067 7.9200 BFGS: 57 10:23:39 -590.523979 8.0334 BFGS: 58 10:23:39 -592.854737 8.1626 BFGS: 59 10:23:39 -595.132629 8.2696 BFGS: 60 10:23:39 -597.807335 8.4410 BFGS: 61 10:23:39 -600.324570 8.5679 BFGS: 62 10:23:39 -602.681732 8.6953 BFGS: 63 10:23:39 -606.421775 8.9706 BFGS: 64 10:23:39 -610.420360 9.3542 BFGS: 65 10:23:39 -614.872655 9.7708 BFGS: 66 10:23:40 -619.653440 10.2075 BFGS: 67 10:23:40 -625.078488 10.6858 BFGS: 68 10:23:40 -629.863975 11.2922 BFGS: 69 10:23:40 -637.153225 11.6300 BFGS: 70 10:23:40 -645.605072 12.2754 BFGS: 71 10:23:40 -655.938661 13.0618 BFGS: 72 10:23:40 -666.413726 13.7690 BFGS: 73 10:23:40 -675.536753 14.2837 BFGS: 74 10:23:40 -682.647834 14.5652 BFGS: 75 10:23:40 -689.986178 15.3013 BFGS: 76 10:23:40 -694.155197 15.6796 BFGS: 77 10:23:41 -696.881716 15.7702 BFGS: 78 10:23:41 -699.252970 15.8256 BFGS: 79 10:23:41 -701.449502 15.8607 BFGS: 80 10:23:41 -703.553193 15.8573 BFGS: 81 10:23:41 -705.614884 15.8582 BFGS: 82 10:23:41 -707.649748 15.8355 BFGS: 83 10:23:41 -709.670504 15.8122 BFGS: 84 10:23:41 -711.690447 15.7750 BFGS: 85 10:23:41 -713.708717 15.7374 BFGS: 86 10:23:41 -715.732707 15.6918 BFGS: 87 10:23:41 -717.758186 15.6431 BFGS: 88 10:23:41 -719.784471 15.5889 BFGS: 89 10:23:41 -721.792271 15.5151 BFGS: 90 10:23:41 -723.690775 15.3880 BFGS: 91 10:23:41 -725.678258 15.2339 BFGS: 92 10:23:42 -727.663163 15.0327 BFGS: 93 10:23:42 -730.146153 14.9995 BFGS: 94 10:23:42 -732.602356 14.9680 BFGS: 95 10:23:42 -734.943036 14.8696 BFGS: 96 10:23:42 -737.256152 14.6206 BFGS: 97 10:23:42 -739.607443 14.2968 BFGS: 98 10:23:42 -742.090238 14.1405 BFGS: 99 10:23:42 -744.716511 14.1825 BFGS: 100 10:23:42 -747.393579 14.2126 BFGS: 101 10:23:42 -750.120156 14.2427 BFGS: 102 10:23:42 -752.884940 14.2643 BFGS: 103 10:23:42 -755.673842 14.2752 BFGS: 104 10:23:42 -758.500107 14.2715 BFGS: 105 10:23:42 -761.351453 14.2370 BFGS: 106 10:23:42 -764.272546 14.1758 BFGS: 107 10:23:42 -767.232153 14.0531 BFGS: 108 10:23:42 -770.316131 13.8845 BFGS: 109 10:23:42 -773.444376 13.6248 BFGS: 110 10:23:42 -776.720001 13.3336 BFGS: 111 10:23:43 -779.948850 12.9652 BFGS: 112 10:23:43 -783.282136 12.6422 BFGS: 113 10:23:43 -786.410146 12.2879 BFGS: 114 10:23:43 -789.273831 12.0293 BFGS: 115 10:23:43 -792.138169 11.7277 BFGS: 116 10:23:43 -794.892098 11.4791 BFGS: 117 10:23:43 -797.569376 11.2214 BFGS: 118 10:23:43 -800.169706 11.0079 BFGS: 119 10:23:43 -802.672981 10.8031 BFGS: 120 10:23:43 -805.186147 10.6390 BFGS: 121 10:23:43 -807.684484 10.4905 BFGS: 122 10:23:43 -810.231870 10.3573 BFGS: 123 10:23:43 -812.769999 10.2246 BFGS: 124 10:23:43 -815.245983 10.0647 BFGS: 125 10:23:43 -817.701241 9.8856 BFGS: 126 10:23:43 -820.084188 9.6731 BFGS: 127 10:23:43 -822.410955 9.4499 BFGS: 128 10:23:43 -824.654438 9.4366 BFGS: 129 10:23:43 -826.865216 9.8089 BFGS: 130 10:23:43 -829.012613 10.5103 BFGS: 131 10:23:43 -831.189616 11.2453 BFGS: 132 10:23:44 -833.321775 11.8858 BFGS: 133 10:23:44 -835.532683 12.5701 BFGS: 134 10:23:44 -837.696291 13.1601 BFGS: 135 10:23:44 -839.951085 13.7557 BFGS: 136 10:23:44 -842.171219 14.2600 BFGS: 137 10:23:44 -844.431301 14.6526 BFGS: 138 10:23:44 -846.676039 15.0366 BFGS: 139 10:23:44 -848.872131 15.1688 BFGS: 140 10:23:44 -851.032577 15.4800 BFGS: 141 10:23:44 -853.119926 15.3226 BFGS: 142 10:23:44 -855.160590 15.6123 BFGS: 143 10:23:44 -857.119786 15.3170 BFGS: 144 10:23:45 -859.020938 15.4021 BFGS: 145 10:23:45 -860.852322 15.2401 BFGS: 146 10:23:45 -862.623528 15.3783 BFGS: 147 10:23:45 -864.335255 15.6170 BFGS: 148 10:23:45 -865.996137 15.7173 BFGS: 149 10:23:45 -867.604899 15.8505 BFGS: 150 10:23:45 -869.187044 15.9125 BFGS: 151 10:23:45 -870.706012 15.9554 BFGS: 152 10:23:45 -872.224367 16.0056 BFGS: 153 10:23:45 -873.689020 15.9713 BFGS: 154 10:23:46 -875.157242 15.9843 BFGS: 155 10:23:46 -876.607740 15.9276 BFGS: 156 10:23:46 -878.043826 15.8914 BFGS: 157 10:23:46 -879.482177 15.8170 BFGS: 158 10:23:46 -880.903490 15.7426 BFGS: 159 10:23:46 -882.341857 15.6534 BFGS: 160 10:23:46 -883.764630 15.5476 BFGS: 161 10:23:46 -885.215066 15.4411 BFGS: 162 10:23:46 -886.667262 15.3210 BFGS: 163 10:23:46 -888.160683 15.2099 BFGS: 164 10:23:47 -889.677107 15.0912 BFGS: 165 10:23:47 -891.265944 14.9875 BFGS: 166 10:23:47 -892.929956 14.8999 BFGS: 167 10:23:47 -894.632517 14.8546 BFGS: 168 10:23:47 -896.326440 14.8713 BFGS: 169 10:23:47 -898.046903 14.8747 BFGS: 170 10:23:47 -899.746076 14.8273 BFGS: 171 10:23:47 -901.466194 14.6699 BFGS: 172 10:23:47 -903.159134 14.5118 BFGS: 173 10:23:48 -904.879885 14.2606 BFGS: 174 10:23:48 -906.561658 14.0188 BFGS: 175 10:23:48 -908.245731 13.7301 BFGS: 176 10:23:48 -909.896280 13.4485 BFGS: 177 10:23:48 -911.517489 13.1579 BFGS: 178 10:23:48 -913.104350 12.8669 BFGS: 179 10:23:48 -914.643593 12.5945 BFGS: 180 10:23:48 -916.148293 12.3144 BFGS: 181 10:23:48 -917.600274 12.0847 BFGS: 182 10:23:49 -919.026249 11.8329 BFGS: 183 10:23:49 -920.400175 11.6425 BFGS: 184 10:23:49 -921.756054 11.4101 BFGS: 185 10:23:49 -923.065413 11.2324 BFGS: 186 10:23:49 -924.359934 11.0173 BFGS: 187 10:23:49 -925.616756 10.8393 BFGS: 188 10:23:49 -926.857553 10.6517 BFGS: 189 10:23:49 -928.069765 10.4658 BFGS: 190 10:23:50 -929.264619 10.3117 BFGS: 191 10:23:50 -930.441234 10.1174 BFGS: 192 10:23:50 -931.598520 9.9975 BFGS: 193 10:23:50 -932.747257 9.8053 BFGS: 194 10:23:50 -933.879041 9.7005 BFGS: 195 10:23:50 -935.007744 9.5310 BFGS: 196 10:23:50 -936.128525 9.4209 BFGS: 197 10:23:50 -937.252187 9.2532 BFGS: 198 10:23:50 -938.377308 9.1231 BFGS: 199 10:23:51 -939.503325 9.1014 BFGS: 200 10:23:51 -940.624988 9.1205 BFGS: 201 10:23:51 -941.728059 9.1030 BFGS: 202 10:23:51 -942.821940 9.1137 BFGS: 203 10:23:51 -943.892201 9.0243 BFGS: 204 10:23:51 -944.959393 9.0232 BFGS: 205 10:23:51 -946.012877 8.8773 BFGS: 206 10:23:51 -947.071945 8.8473 BFGS: 207 10:23:52 -948.137578 8.6709 BFGS: 208 10:23:52 -949.223739 8.6107 BFGS: 209 10:23:52 -950.347728 8.4240 BFGS: 210 10:23:52 -951.507368 8.3302 BFGS: 211 10:23:52 -952.692721 8.3904 BFGS: 212 10:23:52 -953.839338 8.3274 BFGS: 213 10:23:52 -954.968884 8.2965 BFGS: 214 10:23:53 -956.078557 8.2527 BFGS: 215 10:23:53 -957.179537 8.2392 BFGS: 216 10:23:53 -958.271089 8.2406 BFGS: 217 10:23:53 -959.372260 8.4885 BFGS: 218 10:23:54 -960.468058 8.7759 BFGS: 219 10:23:54 -961.580179 9.1998 BFGS: 220 10:23:54 -962.660353 9.7225 BFGS: 221 10:23:54 -963.752912 10.6627 BFGS: 222 10:23:55 -964.799714 11.1374 BFGS: 223 10:23:55 -965.851739 11.9633 BFGS: 224 10:23:55 -966.878389 12.5213 BFGS: 225 10:23:55 -967.903821 13.2042 BFGS: 226 10:23:56 -968.930122 13.8868 BFGS: 227 10:23:56 -969.957525 14.4754 BFGS: 228 10:23:56 -971.009174 15.3256 BFGS: 229 10:23:56 -972.064107 15.8450 BFGS: 230 10:23:57 -973.160487 16.7613 BFGS: 231 10:23:57 -974.274676 17.3734 BFGS: 232 10:23:57 -975.441843 18.2328 BFGS: 233 10:23:57 -976.642045 18.9459 BFGS: 234 10:23:57 -977.900322 19.6824 BFGS: 235 10:23:58 -979.205165 20.4310 BFGS: 236 10:23:58 -980.598244 20.9734 BFGS: 237 10:23:58 -982.077032 21.5541 BFGS: 238 10:23:58 -983.717688 21.6515 BFGS: 239 10:23:59 -985.533634 21.5917 BFGS: 240 10:23:59 -987.725775 19.8101 BFGS: 241 10:23:59 -989.836287 17.4121 BFGS: 242 10:23:59 -991.750088 10.8557 BFGS: 243 10:24:00 -993.002107 10.4737 BFGS: 244 10:24:00 -993.954732 10.2458 BFGS: 245 10:24:00 -994.740815 9.9938 BFGS: 246 10:24:00 -995.506949 9.6049 BFGS: 247 10:24:00 -996.185989 9.3062 BFGS: 248 10:24:01 -996.840119 8.9140 BFGS: 249 10:24:01 -997.460838 8.4705 BFGS: 250 10:24:01 -998.060103 8.0831 BFGS: 251 10:24:01 -998.652726 7.5449 BFGS: 252 10:24:02 -999.251986 7.5865 BFGS: 253 10:24:02 -999.874562 7.4166 BFGS: 254 10:24:02 -1000.549872 7.4403 BFGS: 255 10:24:02 -1001.249857 7.0575 BFGS: 256 10:24:03 -1001.921838 6.9738 BFGS: 257 10:24:03 -1002.589789 6.5743 BFGS: 258 10:24:03 -1003.258060 6.4502 BFGS: 259 10:24:03 -1003.981882 6.1675 BFGS: 260 10:24:04 -1004.761255 6.0678 BFGS: 261 10:24:04 -1005.631847 5.8973 BFGS: 262 10:24:04 -1006.595358 5.8381 BFGS: 263 10:24:05 -1007.677659 6.0030 BFGS: 264 10:24:05 -1008.835170 7.1281 BFGS: 265 10:24:05 -1009.982601 8.3290 BFGS: 266 10:24:06 -1011.090525 9.4999 BFGS: 267 10:24:06 -1012.148329 10.5506 BFGS: 268 10:24:06 -1013.168179 11.4645 BFGS: 269 10:24:07 -1014.166169 12.2357 BFGS: 270 10:24:07 -1015.161123 12.8678 BFGS: 271 10:24:07 -1016.167088 13.3614 BFGS: 272 10:24:07 -1017.198984 13.8892 BFGS: 273 10:24:08 -1018.267846 14.4551 BFGS: 274 10:24:08 -1019.389604 14.8931 BFGS: 275 10:24:08 -1020.573837 15.1993 BFGS: 276 10:24:08 -1021.839775 15.3300 BFGS: 277 10:24:09 -1023.206015 15.2643 BFGS: 278 10:24:09 -1024.705391 14.9193 BFGS: 279 10:24:09 -1026.389763 14.2191 BFGS: 280 10:24:09 -1028.386545 12.7670 BFGS: 281 10:24:09 -1030.557540 10.6101 BFGS: 282 10:24:10 -1032.431212 9.1866 BFGS: 283 10:24:10 -1034.066139 8.0493 BFGS: 284 10:24:10 -1035.273067 6.9244 BFGS: 285 10:24:10 -1036.356733 6.6009 BFGS: 286 10:24:11 -1037.230592 6.6433 BFGS: 287 10:24:11 -1038.025550 6.6430 BFGS: 288 10:24:11 -1038.778553 6.8273 BFGS: 289 10:24:11 -1039.486567 6.7256 BFGS: 290 10:24:11 -1040.185536 6.7703 BFGS: 291 10:24:12 -1040.860410 6.6282 BFGS: 292 10:24:12 -1041.534411 6.5206 BFGS: 293 10:24:12 -1042.191760 6.3194 BFGS: 294 10:24:12 -1042.845036 6.0856 BFGS: 295 10:24:12 -1043.478360 5.7993 BFGS: 296 10:24:12 -1044.099060 5.5961 BFGS: 297 10:24:13 -1044.691966 5.5599 BFGS: 298 10:24:13 -1045.224576 5.5068 BFGS: 299 10:24:13 -1045.707239 5.4183 BFGS: 300 10:24:13 -1046.154523 5.4374 BFGS: 301 10:24:13 -1046.575244 5.7254 BFGS: 302 10:24:13 -1046.979123 5.9116 BFGS: 303 10:24:13 -1047.369856 6.0789 BFGS: 304 10:24:14 -1047.754746 6.1602 BFGS: 305 10:24:14 -1048.132685 6.2167 BFGS: 306 10:24:14 -1048.509596 6.2089 BFGS: 307 10:24:14 -1048.882037 6.1685 BFGS: 308 10:24:14 -1049.254811 6.0845 BFGS: 309 10:24:14 -1049.623849 5.9574 BFGS: 310 10:24:15 -1049.992557 5.8086 BFGS: 311 10:24:15 -1050.357093 5.6189 BFGS: 312 10:24:15 -1050.719581 5.4145 BFGS: 313 10:24:15 -1051.077960 5.3838 BFGS: 314 10:24:15 -1051.432271 5.3781 BFGS: 315 10:24:16 -1051.782861 5.3442 BFGS: 316 10:24:16 -1052.126535 5.2960 BFGS: 317 10:24:16 -1052.466324 5.2229 BFGS: 318 10:24:16 -1052.798689 5.1310 BFGS: 319 10:24:17 -1053.126340 5.0223 BFGS: 320 10:24:17 -1053.444548 4.8902 BFGS: 321 10:24:17 -1053.755542 4.7419 BFGS: 322 10:24:17 -1054.056605 4.5785 BFGS: 323 10:24:17 -1054.350239 4.3937 BFGS: 324 10:24:18 -1054.631875 4.1970 BFGS: 325 10:24:18 -1054.903361 3.9820 BFGS: 326 10:24:18 -1055.161725 3.7578 BFGS: 327 10:24:18 -1055.408289 3.5129 BFGS: 328 10:24:18 -1055.639294 3.3292 BFGS: 329 10:24:19 -1055.856176 3.3379 BFGS: 330 10:24:19 -1056.055814 3.4040 BFGS: 331 10:24:19 -1056.239091 3.3904 BFGS: 332 10:24:19 -1056.403182 3.4246 BFGS: 333 10:24:20 -1056.548396 3.3738 BFGS: 334 10:24:20 -1056.672849 3.3618 BFGS: 335 10:24:20 -1056.777915 3.2438 BFGS: 336 10:24:20 -1056.863630 3.1663 BFGS: 337 10:24:21 -1056.937249 2.8648 BFGS: 338 10:24:21 -1056.997415 2.7019 BFGS: 339 10:24:21 -1057.078226 2.1355 BFGS: 340 10:24:21 -1057.167487 1.7897 BFGS: 341 10:24:22 -1057.223870 1.6876 BFGS: 342 10:24:22 -1057.247388 1.5017 BFGS: 343 10:24:22 -1057.265259 1.7638 BFGS: 344 10:24:22 -1057.283850 1.6473 BFGS: 345 10:24:22 -1057.298052 1.6965 BFGS: 346 10:24:23 -1057.305231 1.5784 BFGS: 347 10:24:23 -1057.318326 1.7082 BFGS: 348 10:24:23 -1057.330207 1.5171 BFGS: 349 10:24:23 -1057.363945 1.4552 BFGS: 350 10:24:24 -1057.383106 1.3664 BFGS: 351 10:24:24 -1057.399089 1.4490 BFGS: 352 10:24:24 -1057.407185 1.2972 BFGS: 353 10:24:24 -1057.417421 1.2942 BFGS: 354 10:24:24 -1057.423970 1.2686 BFGS: 355 10:24:25 -1057.431670 1.1933 BFGS: 356 10:24:25 -1057.435609 1.1238 BFGS: 357 10:24:25 -1057.440414 1.1448 BFGS: 358 10:24:25 -1057.443098 1.2556 BFGS: 359 10:24:25 -1057.446020 1.3751 BFGS: 360 10:24:26 -1057.448326 1.4391 BFGS: 361 10:24:26 -1057.451218 1.4454 BFGS: 362 10:24:26 -1057.453552 1.4224 BFGS: 363 10:24:26 -1057.456204 1.3664 BFGS: 364 10:24:26 -1057.458519 1.3617 BFGS: 365 10:24:27 -1057.461476 1.3652 BFGS: 366 10:24:27 -1057.463752 1.4040 BFGS: 367 10:24:27 -1057.465603 1.4207 BFGS: 368 10:24:27 -1057.466545 1.4187 BFGS: 369 10:24:27 -1057.467242 1.3875 BFGS: 370 10:24:28 -1057.467691 1.3567 BFGS: 371 10:24:28 -1057.468057 1.3185 BFGS: 372 10:24:28 -1057.468264 1.3053 BFGS: 373 10:24:28 -1057.468408 1.3026 BFGS: 374 10:24:29 -1057.468479 1.3115 BFGS: 375 10:24:29 -1057.468526 1.3245 BFGS: 376 10:24:29 -1057.468546 1.3331 BFGS: 377 10:24:29 -1057.468559 1.3433 BFGS: 378 10:24:29 -1057.468562 1.3452 BFGS: 379 10:24:29 -1057.468567 1.3489 BFGS: 380 10:24:29 -1057.468568 1.3492 BFGS: 381 10:24:29 -1057.468573 1.3495 BFGS: 382 10:24:30 -1057.468579 1.3497 BFGS: 383 10:24:30 -1057.468597 1.3501 BFGS: 384 10:24:30 -1057.468639 1.3505 BFGS: 385 10:24:30 -1057.468750 1.3512 BFGS: 386 10:24:30 -1057.469033 1.3511 BFGS: 387 10:24:30 -1057.469761 1.3487 BFGS: 388 10:24:30 -1057.471617 1.3376 BFGS: 389 10:24:31 -1057.476261 1.3011 BFGS: 390 10:24:31 -1057.487127 1.2128 BFGS: 391 10:24:31 -1057.511463 0.9984 BFGS: 392 10:24:31 -1057.552489 0.9186 BFGS: 393 10:24:31 -1057.594158 0.7477 BFGS: 394 10:24:31 -1057.616491 0.3164 BFGS: 395 10:24:32 -1057.620627 0.1257 BFGS: 396 10:24:32 -1057.621050 0.0718 BFGS: 397 10:24:32 -1057.621139 0.0650 BFGS: 398 10:24:32 -1057.621188 0.0657 BFGS: 399 10:24:33 -1057.621212 0.0665 BFGS: 400 10:24:33 -1057.621225 0.0683 BFGS: 401 10:24:33 -1057.621230 0.0700 BFGS: 402 10:24:33 -1057.621240 0.0768 BFGS: 403 10:24:34 -1057.621248 0.0805 BFGS: 404 10:24:34 -1057.621284 0.0922 BFGS: 405 10:24:34 -1057.621361 0.1054 BFGS: 406 10:24:34 -1057.621546 0.1376 BFGS: 407 10:24:34 -1057.621777 0.1327 BFGS: 408 10:24:35 -1057.622637 0.0679 BFGS: 409 10:24:35 -1057.622778 0.0245 BFGS: 410 10:24:35 -1057.622802 0.0044 BFGS: 411 10:24:35 -1057.622803 0.0011 BFGS: 412 10:24:35 -1057.622803 0.0003 BFGS: 413 10:24:36 -1057.622803 0.0001 BFGS: 414 10:24:36 -1057.622803 0.0000 BFGS: 415 10:24:36 -1057.622803 0.0000 BFGS: 416 10:24:36 -1057.622803 0.0000 BFGS: 417 10:24:36 -1057.622803 0.0000 BFGS: 418 10:24:37 -1057.622803 0.0000 BFGS: 419 10:24:37 -1057.622803 0.0000 BFGS: 420 10:24:37 -1057.622803 0.0000 Minimization converged after 420 steps. Maximum force component: 1.1718143018675054e-08 eV/Angstrom Maximum stress component: 6.884030641451302e-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', '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 = [[8.59090142e-02 9.16185995e-01 6.69889354e-01] [9.14090986e-01 8.38140050e-02 1.69889354e-01] [5.85909014e-01 5.83814005e-01 6.69889354e-01] [4.14090986e-01 4.16185995e-01 1.69889354e-01] [4.11924047e-01 6.36434747e-02 2.60542310e-01] [5.88075953e-01 9.36356525e-01 7.60542310e-01] [9.11924047e-01 4.36356525e-01 2.60542310e-01] [8.80759527e-02 5.63643475e-01 7.60542310e-01] [2.91868029e-01 3.65189783e-01 4.77725352e-01] [7.08131971e-01 6.34810217e-01 9.77725352e-01] [7.91868029e-01 1.34810217e-01 4.77725352e-01] [2.08131971e-01 8.65189783e-01 9.77725352e-01] [2.63235184e-01 7.02610666e-01 4.27850913e-01] [7.36764816e-01 2.97389334e-01 9.27850913e-01] [7.63235184e-01 7.97389334e-01 4.27850913e-01] [2.36764816e-01 2.02610666e-01 9.27850913e-01] [4.33367000e-01 9.67917984e-01 5.14085148e-01] [5.66633000e-01 3.20820159e-02 1.40851480e-02] [9.33367000e-01 5.32082016e-01 5.14085148e-01] [6.66329998e-02 4.67917984e-01 1.40851480e-02] [7.12813068e-01 3.97664103e-01 5.00648859e-01] [2.87186932e-01 6.02335897e-01 6.48858758e-04] [2.12813068e-01 1.02335897e-01 5.00648859e-01] [7.87186932e-01 8.97664103e-01 6.48858758e-04] [9.67808142e-02 9.56926201e-01 3.91322652e-01] [9.03219186e-01 4.30737989e-02 8.91322652e-01] [5.96780814e-01 5.43073799e-01 3.91322652e-01] [4.03219186e-01 4.56926201e-01 8.91322652e-01] [3.54501278e-01 7.05080570e-01 1.67824853e-01] [6.45498722e-01 2.94919430e-01 6.67824853e-01] [8.54501278e-01 7.94919430e-01 1.67824853e-01] [1.45498722e-01 2.05080570e-01 6.67824853e-01] [9.30106620e-01 3.46687196e-01 6.29421987e-01] [6.98933799e-02 6.53312804e-01 1.29421987e-01] [4.30106620e-01 1.53312804e-01 6.29421987e-01] [5.69893380e-01 8.46687196e-01 1.29421987e-01] [1.28092466e-01 8.41211405e-01 2.28170632e-01] [8.71907534e-01 1.58788595e-01 7.28170632e-01] [6.28092466e-01 6.58788595e-01 2.28170632e-01] [3.71907534e-01 3.41211405e-01 7.28170632e-01]] cellpar = Cell([4.304863927407655, 6.396874509017414, 6.851601962618701]) forces = [[ 1.09909875e-09 -8.92341956e-09 5.02990780e-09] [-1.09909875e-09 8.92341956e-09 5.02990780e-09] [ 1.09909875e-09 8.92341956e-09 5.02990780e-09] [-1.09909875e-09 -8.92341956e-09 5.02990780e-09] [ 9.07487985e-09 1.14795557e-09 3.23153271e-10] [-9.07487985e-09 -1.14795557e-09 3.23153271e-10] [ 9.07487985e-09 -1.14795557e-09 3.23153271e-10] [-9.07487985e-09 1.14795557e-09 3.23153271e-10] [-2.48875670e-09 1.17181430e-08 -2.48870004e-09] [ 2.48875670e-09 -1.17181430e-08 -2.48870004e-09] [-2.48875670e-09 -1.17181430e-08 -2.48870004e-09] [ 2.48875670e-09 1.17181430e-08 -2.48870004e-09] [-7.64239177e-09 4.58109092e-09 -6.76142582e-09] [ 7.64239177e-09 -4.58109092e-09 -6.76142582e-09] [-7.64239177e-09 -4.58109092e-09 -6.76142582e-09] [ 7.64239177e-09 4.58109092e-09 -6.76142582e-09] [ 1.95325181e-10 -3.91726747e-09 -3.79682991e-09] [-1.95325181e-10 3.91726747e-09 -3.79682991e-09] [ 1.95325181e-10 3.91726747e-09 -3.79682991e-09] [-1.95325181e-10 -3.91726747e-09 -3.79682991e-09] [-1.97622819e-09 -2.84338848e-09 -3.79183244e-09] [ 1.97622819e-09 2.84338848e-09 -3.79183244e-09] [-1.97622819e-09 2.84338848e-09 -3.79183244e-09] [ 1.97622819e-09 -2.84338848e-09 -3.79183244e-09] [ 1.98994177e-09 4.05277866e-09 7.55251030e-09] [-1.98994177e-09 -4.05277866e-09 7.55251030e-09] [ 1.98994177e-09 -4.05277866e-09 7.55251030e-09] [-1.98994177e-09 4.05277866e-09 7.55251030e-09] [-4.12267384e-09 -1.69226955e-09 5.90190449e-09] [ 4.12267384e-09 1.69226955e-09 5.90190449e-09] [-4.12267384e-09 1.69226955e-09 5.90190449e-09] [ 4.12267384e-09 -1.69226955e-09 5.90190449e-09] [ 6.71432058e-09 7.06988684e-09 4.56978598e-09] [-6.71432058e-09 -7.06988684e-09 4.56978598e-09] [ 6.71432058e-09 -7.06988684e-09 4.56978598e-09] [-6.71432058e-09 7.06988684e-09 4.56978598e-09] [ 9.17904149e-09 -3.56768026e-09 -6.53848093e-09] [-9.17904149e-09 3.56768026e-09 -6.53848093e-09] [ 9.17904149e-09 3.56768026e-09 -6.53848093e-09] [-9.17904149e-09 -3.56768026e-09 -6.53848093e-09]] stress = [-2.69404931e-10 1.64481381e-10 6.88403064e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -26.44057007560727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0