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