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 14:54:57 -464.966867 17.635380 BFGS: 1 14:54:58 -478.859787 13.193659 BFGS: 2 14:54:58 -486.663481 9.911090 BFGS: 3 14:54:58 -492.492030 10.284828 BFGS: 4 14:54:58 -496.742377 10.299755 BFGS: 5 14:54:58 -500.454857 10.327703 BFGS: 6 14:54:59 -503.909740 10.285116 BFGS: 7 14:54:59 -507.141179 10.259647 BFGS: 8 14:54:59 -510.191176 10.316134 BFGS: 9 14:54:59 -513.046984 10.294051 BFGS: 10 14:54:59 -515.719087 10.286833 BFGS: 11 14:54:59 -518.198378 10.240691 BFGS: 12 14:54:59 -520.478318 10.183873 BFGS: 13 14:54:59 -522.613205 10.140800 BFGS: 14 14:54:59 -524.631924 10.074747 BFGS: 15 14:55:00 -526.551742 10.017501 BFGS: 16 14:55:00 -528.405477 9.985970 BFGS: 17 14:55:00 -530.206459 9.939257 BFGS: 18 14:55:00 -531.968980 9.906222 BFGS: 19 14:55:00 -533.708391 9.889426 BFGS: 20 14:55:00 -535.425701 9.860456 BFGS: 21 14:55:01 -537.133916 9.850598 BFGS: 22 14:55:01 -538.840119 9.839816 BFGS: 23 14:55:01 -540.543341 9.832821 BFGS: 24 14:55:01 -542.249345 9.829190 BFGS: 25 14:55:01 -543.950633 9.824357 BFGS: 26 14:55:01 -545.609354 9.799413 BFGS: 27 14:55:02 -547.171053 9.735328 BFGS: 28 14:55:02 -548.670859 9.665467 BFGS: 29 14:55:02 -550.131983 9.587909 BFGS: 30 14:55:02 -551.565115 9.508511 BFGS: 31 14:55:02 -552.990335 9.437958 BFGS: 32 14:55:02 -554.402513 9.364826 BFGS: 33 14:55:03 -555.818712 9.304082 BFGS: 34 14:55:03 -557.236773 9.243898 BFGS: 35 14:55:03 -558.656746 9.181635 BFGS: 36 14:55:03 -560.067331 9.106975 BFGS: 37 14:55:03 -561.434802 9.018390 BFGS: 38 14:55:04 -562.811479 8.927656 BFGS: 39 14:55:04 -564.262141 8.859855 BFGS: 40 14:55:04 -565.562475 8.765190 BFGS: 41 14:55:04 -566.846348 8.664153 BFGS: 42 14:55:04 -568.073057 8.583816 BFGS: 43 14:55:05 -569.272283 8.486417 BFGS: 44 14:55:05 -570.468543 8.398880 BFGS: 45 14:55:05 -571.677042 8.312628 BFGS: 46 14:55:05 -572.889558 8.228063 BFGS: 47 14:55:05 -574.140312 8.144978 BFGS: 48 14:55:06 -575.431117 8.066923 BFGS: 49 14:55:06 -576.777122 7.991384 BFGS: 50 14:55:06 -578.182399 7.925999 BFGS: 51 14:55:06 -579.652750 7.868659 BFGS: 52 14:55:06 -581.221399 7.829495 BFGS: 53 14:55:06 -582.863001 7.810149 BFGS: 54 14:55:06 -584.579403 7.812906 BFGS: 55 14:55:07 -586.396520 7.848141 BFGS: 56 14:55:07 -588.368067 7.919968 BFGS: 57 14:55:07 -590.523979 8.033372 BFGS: 58 14:55:07 -592.854737 8.162599 BFGS: 59 14:55:07 -595.132629 8.269584 BFGS: 60 14:55:07 -597.807335 8.440952 BFGS: 61 14:55:07 -600.324570 8.567910 BFGS: 62 14:55:08 -602.681732 8.695253 BFGS: 63 14:55:08 -606.421775 8.970603 BFGS: 64 14:55:08 -610.420360 9.354232 BFGS: 65 14:55:08 -614.872655 9.770822 BFGS: 66 14:55:08 -619.653440 10.207523 BFGS: 67 14:55:08 -625.078488 10.685766 BFGS: 68 14:55:08 -629.863975 11.292155 BFGS: 69 14:55:09 -637.153225 11.629991 BFGS: 70 14:55:09 -645.605072 12.275396 BFGS: 71 14:55:09 -655.938661 13.061847 BFGS: 72 14:55:09 -666.413726 13.769019 BFGS: 73 14:55:09 -675.536753 14.283748 BFGS: 74 14:55:09 -682.647834 14.565213 BFGS: 75 14:55:09 -689.986178 15.301340 BFGS: 76 14:55:10 -694.155197 15.679612 BFGS: 77 14:55:10 -696.881716 15.770184 BFGS: 78 14:55:10 -699.252970 15.825618 BFGS: 79 14:55:10 -701.449502 15.860712 BFGS: 80 14:55:10 -703.553193 15.857275 BFGS: 81 14:55:11 -705.614884 15.858231 BFGS: 82 14:55:11 -707.649748 15.835470 BFGS: 83 14:55:11 -709.670504 15.812192 BFGS: 84 14:55:11 -711.690447 15.774999 BFGS: 85 14:55:11 -713.708717 15.737436 BFGS: 86 14:55:12 -715.732707 15.691767 BFGS: 87 14:55:12 -717.758186 15.643122 BFGS: 88 14:55:12 -719.784471 15.588903 BFGS: 89 14:55:12 -721.792271 15.515117 BFGS: 90 14:55:13 -723.690775 15.388040 BFGS: 91 14:55:13 -725.678258 15.233923 BFGS: 92 14:55:13 -727.663163 15.032725 BFGS: 93 14:55:13 -730.146153 14.999495 BFGS: 94 14:55:13 -732.602356 14.968011 BFGS: 95 14:55:14 -734.943036 14.869598 BFGS: 96 14:55:14 -737.256152 14.620582 BFGS: 97 14:55:14 -739.607443 14.296782 BFGS: 98 14:55:14 -742.090238 14.140494 BFGS: 99 14:55:14 -744.716511 14.182542 BFGS: 100 14:55:15 -747.393579 14.212611 BFGS: 101 14:55:15 -750.120156 14.242700 BFGS: 102 14:55:15 -752.884940 14.264257 BFGS: 103 14:55:15 -755.673842 14.275185 BFGS: 104 14:55:15 -758.500107 14.271452 BFGS: 105 14:55:16 -761.351453 14.236974 BFGS: 106 14:55:16 -764.272546 14.175776 BFGS: 107 14:55:16 -767.232153 14.053065 BFGS: 108 14:55:16 -770.316131 13.884459 BFGS: 109 14:55:17 -773.444376 13.624812 BFGS: 110 14:55:17 -776.720001 13.333635 BFGS: 111 14:55:17 -779.948850 12.965228 BFGS: 112 14:55:17 -783.282136 12.642214 BFGS: 113 14:55:17 -786.410146 12.287901 BFGS: 114 14:55:18 -789.273831 12.029320 BFGS: 115 14:55:18 -792.138169 11.727675 BFGS: 116 14:55:18 -794.892098 11.479068 BFGS: 117 14:55:18 -797.569376 11.221354 BFGS: 118 14:55:19 -800.169706 11.007903 BFGS: 119 14:55:19 -802.672981 10.803056 BFGS: 120 14:55:19 -805.186147 10.638958 BFGS: 121 14:55:19 -807.684484 10.490495 BFGS: 122 14:55:19 -810.231870 10.357331 BFGS: 123 14:55:20 -812.769999 10.224573 BFGS: 124 14:55:20 -815.245983 10.064699 BFGS: 125 14:55:20 -817.701241 9.885555 BFGS: 126 14:55:20 -820.084188 9.673134 BFGS: 127 14:55:20 -822.410955 9.449902 BFGS: 128 14:55:20 -824.654438 9.436568 BFGS: 129 14:55:20 -826.865216 9.808917 BFGS: 130 14:55:21 -829.012613 10.510272 BFGS: 131 14:55:21 -831.189616 11.245286 BFGS: 132 14:55:21 -833.321775 11.885827 BFGS: 133 14:55:21 -835.532683 12.570068 BFGS: 134 14:55:21 -837.696291 13.160057 BFGS: 135 14:55:21 -839.951085 13.755722 BFGS: 136 14:55:21 -842.171219 14.259968 BFGS: 137 14:55:22 -844.431301 14.652593 BFGS: 138 14:55:22 -846.676039 15.036608 BFGS: 139 14:55:22 -848.872131 15.168771 BFGS: 140 14:55:22 -851.032577 15.480017 BFGS: 141 14:55:22 -853.119926 15.322576 BFGS: 142 14:55:22 -855.160590 15.612336 BFGS: 143 14:55:23 -857.119786 15.317043 BFGS: 144 14:55:23 -859.020938 15.402142 BFGS: 145 14:55:23 -860.852322 15.240116 BFGS: 146 14:55:23 -862.623528 15.378258 BFGS: 147 14:55:23 -864.335255 15.616983 BFGS: 148 14:55:23 -865.996137 15.717265 BFGS: 149 14:55:24 -867.604899 15.850476 BFGS: 150 14:55:24 -869.187044 15.912543 BFGS: 151 14:55:24 -870.706012 15.955441 BFGS: 152 14:55:24 -872.224367 16.005594 BFGS: 153 14:55:24 -873.689020 15.971251 BFGS: 154 14:55:24 -875.157242 15.984314 BFGS: 155 14:55:24 -876.607740 15.927577 BFGS: 156 14:55:24 -878.043826 15.891399 BFGS: 157 14:55:25 -879.482177 15.816981 BFGS: 158 14:55:25 -880.903490 15.742602 BFGS: 159 14:55:25 -882.341857 15.653429 BFGS: 160 14:55:25 -883.764630 15.547610 BFGS: 161 14:55:25 -885.215066 15.441075 BFGS: 162 14:55:25 -886.667262 15.321030 BFGS: 163 14:55:25 -888.160683 15.209865 BFGS: 164 14:55:26 -889.677107 15.091166 BFGS: 165 14:55:26 -891.265944 14.987488 BFGS: 166 14:55:26 -892.929956 14.899900 BFGS: 167 14:55:26 -894.632517 14.854553 BFGS: 168 14:55:26 -896.326440 14.871280 BFGS: 169 14:55:26 -898.046903 14.874701 BFGS: 170 14:55:26 -899.746076 14.827348 BFGS: 171 14:55:27 -901.466194 14.669862 BFGS: 172 14:55:27 -903.159134 14.511824 BFGS: 173 14:55:27 -904.879885 14.260596 BFGS: 174 14:55:27 -906.561658 14.018773 BFGS: 175 14:55:27 -908.245731 13.730125 BFGS: 176 14:55:27 -909.896280 13.448536 BFGS: 177 14:55:27 -911.517489 13.157918 BFGS: 178 14:55:28 -913.104350 12.866887 BFGS: 179 14:55:28 -914.643593 12.594464 BFGS: 180 14:55:28 -916.148293 12.314392 BFGS: 181 14:55:28 -917.600274 12.084707 BFGS: 182 14:55:28 -919.026249 11.832905 BFGS: 183 14:55:28 -920.400175 11.642549 BFGS: 184 14:55:29 -921.756054 11.410124 BFGS: 185 14:55:29 -923.065413 11.232357 BFGS: 186 14:55:29 -924.359934 11.017260 BFGS: 187 14:55:29 -925.616756 10.839255 BFGS: 188 14:55:29 -926.857553 10.651695 BFGS: 189 14:55:29 -928.069765 10.465842 BFGS: 190 14:55:29 -929.264619 10.311740 BFGS: 191 14:55:30 -930.441234 10.117402 BFGS: 192 14:55:30 -931.598520 9.997485 BFGS: 193 14:55:30 -932.747257 9.805307 BFGS: 194 14:55:30 -933.879041 9.700505 BFGS: 195 14:55:30 -935.007744 9.531041 BFGS: 196 14:55:31 -936.128525 9.420881 BFGS: 197 14:55:31 -937.252187 9.253199 BFGS: 198 14:55:32 -938.377308 9.123139 BFGS: 199 14:55:32 -939.503325 9.101398 BFGS: 200 14:55:32 -940.624988 9.120518 BFGS: 201 14:55:32 -941.728059 9.103047 BFGS: 202 14:55:32 -942.821940 9.113659 BFGS: 203 14:55:33 -943.892201 9.024265 BFGS: 204 14:55:33 -944.959393 9.023231 BFGS: 205 14:55:33 -946.012877 8.877331 BFGS: 206 14:55:33 -947.071945 8.847267 BFGS: 207 14:55:33 -948.137578 8.670898 BFGS: 208 14:55:33 -949.223739 8.610663 BFGS: 209 14:55:33 -950.347728 8.423973 BFGS: 210 14:55:33 -951.507368 8.330160 BFGS: 211 14:55:33 -952.692721 8.390408 BFGS: 212 14:55:33 -953.839338 8.327387 BFGS: 213 14:55:34 -954.968884 8.296500 BFGS: 214 14:55:34 -956.078557 8.252696 BFGS: 215 14:55:34 -957.179537 8.239212 BFGS: 216 14:55:34 -958.271089 8.240559 BFGS: 217 14:55:34 -959.372260 8.488503 BFGS: 218 14:55:34 -960.468058 8.775907 BFGS: 219 14:55:35 -961.580179 9.199767 BFGS: 220 14:55:35 -962.660353 9.722522 BFGS: 221 14:55:36 -963.752912 10.662671 BFGS: 222 14:55:36 -964.799714 11.137424 BFGS: 223 14:55:36 -965.851739 11.963267 BFGS: 224 14:55:36 -966.878389 12.521284 BFGS: 225 14:55:37 -967.903821 13.204158 BFGS: 226 14:55:37 -968.930122 13.886801 BFGS: 227 14:55:37 -969.957525 14.475444 BFGS: 228 14:55:38 -971.009174 15.325584 BFGS: 229 14:55:38 -972.064107 15.844958 BFGS: 230 14:55:39 -973.160487 16.761256 BFGS: 231 14:55:39 -974.274676 17.373351 BFGS: 232 14:55:39 -975.441843 18.232790 BFGS: 233 14:55:39 -976.642045 18.945853 BFGS: 234 14:55:40 -977.900322 19.682394 BFGS: 235 14:55:40 -979.205165 20.430996 BFGS: 236 14:55:41 -980.598244 20.973445 BFGS: 237 14:55:41 -982.077032 21.554071 BFGS: 238 14:55:41 -983.717688 21.651519 BFGS: 239 14:55:41 -985.533634 21.591705 BFGS: 240 14:55:42 -987.725775 19.810085 BFGS: 241 14:55:42 -989.836287 17.412133 BFGS: 242 14:55:42 -991.750088 10.855709 BFGS: 243 14:55:43 -993.002107 10.473709 BFGS: 244 14:55:43 -993.954732 10.245832 BFGS: 245 14:55:43 -994.740815 9.993756 BFGS: 246 14:55:44 -995.506949 9.604940 BFGS: 247 14:55:44 -996.185989 9.306234 BFGS: 248 14:55:44 -996.840119 8.914008 BFGS: 249 14:55:44 -997.460838 8.470475 BFGS: 250 14:55:44 -998.060103 8.083089 BFGS: 251 14:55:45 -998.652726 7.544883 BFGS: 252 14:55:45 -999.251986 7.586514 BFGS: 253 14:55:45 -999.874562 7.416645 BFGS: 254 14:55:46 -1000.549872 7.440254 BFGS: 255 14:55:46 -1001.249857 7.057481 BFGS: 256 14:55:46 -1001.921838 6.973847 BFGS: 257 14:55:47 -1002.589789 6.574280 BFGS: 258 14:55:47 -1003.258060 6.450228 BFGS: 259 14:55:47 -1003.981882 6.167543 BFGS: 260 14:55:47 -1004.761255 6.067753 BFGS: 261 14:55:47 -1005.631847 5.897266 BFGS: 262 14:55:47 -1006.595358 5.838069 BFGS: 263 14:55:47 -1007.677659 6.003000 BFGS: 264 14:55:48 -1008.835170 7.128137 BFGS: 265 14:55:48 -1009.982601 8.328999 BFGS: 266 14:55:48 -1011.090525 9.499942 BFGS: 267 14:55:49 -1012.148329 10.550633 BFGS: 268 14:55:49 -1013.168179 11.464506 BFGS: 269 14:55:50 -1014.166169 12.235713 BFGS: 270 14:55:50 -1015.161123 12.867752 BFGS: 271 14:55:50 -1016.167088 13.361406 BFGS: 272 14:55:51 -1017.198984 13.889164 BFGS: 273 14:55:51 -1018.267846 14.455146 BFGS: 274 14:55:52 -1019.389604 14.893121 BFGS: 275 14:55:52 -1020.573837 15.199275 BFGS: 276 14:55:52 -1021.839775 15.330000 BFGS: 277 14:55:53 -1023.206015 15.264313 BFGS: 278 14:55:53 -1024.705391 14.919301 BFGS: 279 14:55:53 -1026.389763 14.219142 BFGS: 280 14:55:54 -1028.386545 12.767044 BFGS: 281 14:55:54 -1030.557540 10.610053 BFGS: 282 14:55:54 -1032.431212 9.186603 BFGS: 283 14:55:55 -1034.066139 8.049340 BFGS: 284 14:55:55 -1035.273067 6.924366 BFGS: 285 14:55:55 -1036.356733 6.600922 BFGS: 286 14:55:55 -1037.230592 6.643271 BFGS: 287 14:55:55 -1038.025550 6.643030 BFGS: 288 14:55:55 -1038.778553 6.827307 BFGS: 289 14:55:55 -1039.486567 6.725610 BFGS: 290 14:55:56 -1040.185536 6.770256 BFGS: 291 14:55:56 -1040.860410 6.628202 BFGS: 292 14:55:56 -1041.534411 6.520579 BFGS: 293 14:55:56 -1042.191760 6.319362 BFGS: 294 14:55:56 -1042.845036 6.085607 BFGS: 295 14:55:56 -1043.478360 5.799283 BFGS: 296 14:55:57 -1044.099060 5.596137 BFGS: 297 14:55:57 -1044.691966 5.559886 BFGS: 298 14:55:57 -1045.224576 5.506833 BFGS: 299 14:55:57 -1045.707239 5.418284 BFGS: 300 14:55:57 -1046.154523 5.437384 BFGS: 301 14:55:57 -1046.575244 5.725371 BFGS: 302 14:55:57 -1046.979123 5.911552 BFGS: 303 14:55:58 -1047.369856 6.078914 BFGS: 304 14:55:58 -1047.754746 6.160174 BFGS: 305 14:55:58 -1048.132685 6.216748 BFGS: 306 14:55:58 -1048.509596 6.208950 BFGS: 307 14:55:58 -1048.882037 6.168488 BFGS: 308 14:55:58 -1049.254811 6.084471 BFGS: 309 14:55:58 -1049.623849 5.957372 BFGS: 310 14:55:59 -1049.992557 5.808572 BFGS: 311 14:55:59 -1050.357093 5.618882 BFGS: 312 14:55:59 -1050.719581 5.414495 BFGS: 313 14:55:59 -1051.077960 5.383813 BFGS: 314 14:55:59 -1051.432271 5.378131 BFGS: 315 14:55:59 -1051.782861 5.344218 BFGS: 316 14:55:59 -1052.126535 5.295990 BFGS: 317 14:55:59 -1052.466324 5.222898 BFGS: 318 14:56:00 -1052.798689 5.131012 BFGS: 319 14:56:00 -1053.126340 5.022258 BFGS: 320 14:56:00 -1053.444548 4.890238 BFGS: 321 14:56:00 -1053.755542 4.741884 BFGS: 322 14:56:00 -1054.056605 4.578478 BFGS: 323 14:56:00 -1054.350239 4.393665 BFGS: 324 14:56:00 -1054.631875 4.196962 BFGS: 325 14:56:00 -1054.903361 3.982042 BFGS: 326 14:56:01 -1055.161725 3.757756 BFGS: 327 14:56:01 -1055.408289 3.512923 BFGS: 328 14:56:01 -1055.639294 3.329189 BFGS: 329 14:56:01 -1055.856176 3.337944 BFGS: 330 14:56:01 -1056.055814 3.404008 BFGS: 331 14:56:01 -1056.239091 3.390447 BFGS: 332 14:56:01 -1056.403182 3.424630 BFGS: 333 14:56:01 -1056.548396 3.373848 BFGS: 334 14:56:01 -1056.672849 3.361809 BFGS: 335 14:56:02 -1056.777915 3.243785 BFGS: 336 14:56:02 -1056.863630 3.166282 BFGS: 337 14:56:02 -1056.937249 2.864813 BFGS: 338 14:56:02 -1056.997415 2.701898 BFGS: 339 14:56:02 -1057.078226 2.135507 BFGS: 340 14:56:02 -1057.167487 1.789742 BFGS: 341 14:56:03 -1057.223870 1.687621 BFGS: 342 14:56:03 -1057.247388 1.501701 BFGS: 343 14:56:03 -1057.265259 1.763831 BFGS: 344 14:56:03 -1057.283850 1.647328 BFGS: 345 14:56:03 -1057.298052 1.696532 BFGS: 346 14:56:04 -1057.305231 1.578395 BFGS: 347 14:56:04 -1057.318326 1.708217 BFGS: 348 14:56:04 -1057.330207 1.517071 BFGS: 349 14:56:04 -1057.363945 1.455232 BFGS: 350 14:56:05 -1057.383106 1.366430 BFGS: 351 14:56:05 -1057.399089 1.448963 BFGS: 352 14:56:05 -1057.407185 1.297245 BFGS: 353 14:56:05 -1057.417421 1.294196 BFGS: 354 14:56:05 -1057.423970 1.268640 BFGS: 355 14:56:05 -1057.431670 1.193300 BFGS: 356 14:56:05 -1057.435609 1.123843 BFGS: 357 14:56:06 -1057.440414 1.144816 BFGS: 358 14:56:06 -1057.443098 1.255578 BFGS: 359 14:56:06 -1057.446020 1.375129 BFGS: 360 14:56:06 -1057.448326 1.439129 BFGS: 361 14:56:06 -1057.451218 1.445355 BFGS: 362 14:56:07 -1057.453552 1.422372 BFGS: 363 14:56:07 -1057.456204 1.366373 BFGS: 364 14:56:07 -1057.458519 1.361683 BFGS: 365 14:56:07 -1057.461476 1.365232 BFGS: 366 14:56:07 -1057.463752 1.404041 BFGS: 367 14:56:07 -1057.465603 1.420748 BFGS: 368 14:56:07 -1057.466545 1.418746 BFGS: 369 14:56:07 -1057.467242 1.387476 BFGS: 370 14:56:07 -1057.467691 1.356698 BFGS: 371 14:56:07 -1057.468057 1.318502 BFGS: 372 14:56:07 -1057.468264 1.305258 BFGS: 373 14:56:08 -1057.468408 1.302552 BFGS: 374 14:56:08 -1057.468479 1.311454 BFGS: 375 14:56:08 -1057.468526 1.324475 BFGS: 376 14:56:08 -1057.468546 1.333067 BFGS: 377 14:56:08 -1057.468559 1.343267 BFGS: 378 14:56:08 -1057.468562 1.345171 BFGS: 379 14:56:08 -1057.468567 1.348877 BFGS: 380 14:56:08 -1057.468568 1.349199 BFGS: 381 14:56:08 -1057.468573 1.349532 BFGS: 382 14:56:08 -1057.468579 1.349666 BFGS: 383 14:56:08 -1057.468597 1.350095 BFGS: 384 14:56:08 -1057.468639 1.350530 BFGS: 385 14:56:08 -1057.468750 1.351206 BFGS: 386 14:56:09 -1057.469033 1.351131 BFGS: 387 14:56:09 -1057.469761 1.348661 BFGS: 388 14:56:09 -1057.471617 1.337626 BFGS: 389 14:56:09 -1057.476261 1.301085 BFGS: 390 14:56:09 -1057.487127 1.212845 BFGS: 391 14:56:09 -1057.511463 0.998440 BFGS: 392 14:56:09 -1057.552489 0.918597 BFGS: 393 14:56:09 -1057.594158 0.747716 BFGS: 394 14:56:09 -1057.616491 0.316436 BFGS: 395 14:56:09 -1057.620627 0.125708 BFGS: 396 14:56:09 -1057.621050 0.071812 BFGS: 397 14:56:09 -1057.621139 0.064987 BFGS: 398 14:56:09 -1057.621188 0.065704 BFGS: 399 14:56:10 -1057.621212 0.066482 BFGS: 400 14:56:10 -1057.621225 0.068256 BFGS: 401 14:56:10 -1057.621230 0.069971 BFGS: 402 14:56:10 -1057.621240 0.076798 BFGS: 403 14:56:10 -1057.621248 0.080461 BFGS: 404 14:56:10 -1057.621284 0.092179 BFGS: 405 14:56:10 -1057.621361 0.105363 BFGS: 406 14:56:10 -1057.621546 0.137592 BFGS: 407 14:56:10 -1057.621777 0.132657 BFGS: 408 14:56:10 -1057.622637 0.067863 BFGS: 409 14:56:10 -1057.622778 0.024464 BFGS: 410 14:56:10 -1057.622802 0.004412 BFGS: 411 14:56:10 -1057.622803 0.001088 BFGS: 412 14:56:10 -1057.622803 0.000268 BFGS: 413 14:56:10 -1057.622803 0.000079 BFGS: 414 14:56:11 -1057.622803 0.000023 BFGS: 415 14:56:11 -1057.622803 0.000006 BFGS: 416 14:56:11 -1057.622803 0.000001 BFGS: 417 14:56:11 -1057.622803 0.000000 BFGS: 418 14:56:11 -1057.622803 0.000000 BFGS: 419 14:56:11 -1057.622803 0.000000 BFGS: 420 14:56:11 -1057.622803 0.000000 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