element(s): ['Al', 'H'] AFLOW prototype label: AB3_oP24_58_ag_c2gh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3988', '1.360469', '1.0653293', '0.28890902', '0.58601857', '0.60031131', '0.64005599', '0.17779494', '0.80239021', '0.20393796', '0.086471435', '0.20045861'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.28890902 0.58601857 0. ] [0. 0.5 0. ] [0.60031131 0.64005599 0. ] [0.17779494 0.80239021 0. ] [0.20393796 0.08647143 0.20045861]] spacegroup = 58 cell = [[5.3988, 0, 0], [0, 7.3449, 0], [0, 0, 5.7515]] ========================================= Step Time Energy fmax BFGS: 0 15:50:09 -116.267818 7.760526 BFGS: 1 15:50:09 -120.389438 7.975303 BFGS: 2 15:50:09 -124.344169 7.646926 BFGS: 3 15:50:09 -127.910453 7.720690 BFGS: 4 15:50:09 -130.721309 7.734582 BFGS: 5 15:50:09 -133.109770 7.702946 BFGS: 6 15:50:09 -135.206650 7.640020 BFGS: 7 15:50:09 -137.077502 7.542070 BFGS: 8 15:50:09 -138.769070 7.422388 BFGS: 9 15:50:10 -140.316631 7.287943 BFGS: 10 15:50:10 -141.750454 7.142039 BFGS: 11 15:50:10 -143.091855 6.987780 BFGS: 12 15:50:10 -144.358128 6.825659 BFGS: 13 15:50:10 -145.559374 6.657275 BFGS: 14 15:50:10 -146.706070 6.482743 BFGS: 15 15:50:10 -147.805494 6.303430 BFGS: 16 15:50:10 -148.865917 6.117993 BFGS: 17 15:50:10 -149.892589 5.928579 BFGS: 18 15:50:10 -150.878186 5.736641 BFGS: 19 15:50:10 -151.809799 5.547743 BFGS: 20 15:50:10 -152.700431 5.362955 BFGS: 21 15:50:10 -153.548183 5.178090 BFGS: 22 15:50:10 -154.358952 5.105922 BFGS: 23 15:50:10 -155.133038 5.046421 BFGS: 24 15:50:11 -155.874293 4.982268 BFGS: 25 15:50:11 -156.583072 4.900458 BFGS: 26 15:50:11 -157.261850 4.809971 BFGS: 27 15:50:11 -157.911809 4.703674 BFGS: 28 15:50:11 -158.532805 4.585641 BFGS: 29 15:50:11 -159.125312 4.459722 BFGS: 30 15:50:11 -159.690975 4.325437 BFGS: 31 15:50:11 -160.227563 4.170633 BFGS: 32 15:50:11 -160.737885 4.002122 BFGS: 33 15:50:11 -161.220089 3.825067 BFGS: 34 15:50:11 -161.676192 3.636730 BFGS: 35 15:50:11 -162.103950 3.439418 BFGS: 36 15:50:11 -162.504875 3.234920 BFGS: 37 15:50:12 -162.878273 3.025160 BFGS: 38 15:50:12 -163.225401 2.812262 BFGS: 39 15:50:12 -163.546340 2.592559 BFGS: 40 15:50:12 -163.843430 2.370387 BFGS: 41 15:50:12 -164.116336 2.154970 BFGS: 42 15:50:12 -164.369027 1.935734 BFGS: 43 15:50:12 -164.601037 1.765183 BFGS: 44 15:50:12 -164.817290 1.618094 BFGS: 45 15:50:12 -165.022202 1.488443 BFGS: 46 15:50:12 -165.219141 1.358669 BFGS: 47 15:50:12 -165.411140 1.245986 BFGS: 48 15:50:12 -165.602728 1.141281 BFGS: 49 15:50:12 -165.797184 1.320161 BFGS: 50 15:50:12 -165.996188 1.630791 BFGS: 51 15:50:12 -166.199627 1.936831 BFGS: 52 15:50:13 -166.360144 2.265082 BFGS: 53 15:50:13 -167.046495 2.222631 BFGS: 54 15:50:13 -167.910499 2.285149 BFGS: 55 15:50:13 -169.184019 3.211404 BFGS: 56 15:50:13 -170.846561 4.442004 BFGS: 57 15:50:13 -173.087844 6.302012 BFGS: 58 15:50:13 -176.253413 9.266483 BFGS: 59 15:50:13 -181.094499 14.423206 BFGS: 60 15:50:13 -188.344000 20.194200 BFGS: 61 15:50:13 -194.286029 9.746762 BFGS: 62 15:50:14 -194.971877 6.379790 BFGS: 63 15:50:14 -195.436669 6.504338 BFGS: 64 15:50:14 -195.824431 4.734960 BFGS: 65 15:50:14 -196.143868 3.935333 BFGS: 66 15:50:14 -196.433096 2.705879 BFGS: 67 15:50:14 -196.714920 1.733833 BFGS: 68 15:50:14 -197.002163 2.495714 BFGS: 69 15:50:14 -197.277892 4.583866 BFGS: 70 15:50:14 -197.532159 6.767695 BFGS: 71 15:50:15 -197.760173 8.566510 BFGS: 72 15:50:15 -197.975618 10.162448 BFGS: 73 15:50:15 -198.182312 11.413061 BFGS: 74 15:50:15 -198.395263 12.606448 BFGS: 75 15:50:15 -198.616748 13.585523 BFGS: 76 15:50:15 -198.855430 14.520722 BFGS: 77 15:50:15 -199.109886 15.353472 BFGS: 78 15:50:15 -199.380907 16.154300 BFGS: 79 15:50:15 -199.664800 16.918939 BFGS: 80 15:50:16 -199.956320 17.675256 BFGS: 81 15:50:16 -200.249865 18.440808 BFGS: 82 15:50:16 -200.544267 19.192108 BFGS: 83 15:50:16 -200.838090 19.917764 BFGS: 84 15:50:16 -201.130781 20.624852 BFGS: 85 15:50:16 -201.420709 21.286750 BFGS: 86 15:50:16 -201.707514 21.897367 BFGS: 87 15:50:16 -201.992420 22.458509 BFGS: 88 15:50:16 -202.274894 22.954723 BFGS: 89 15:50:17 -202.556841 23.395199 BFGS: 90 15:50:17 -202.838094 23.755551 BFGS: 91 15:50:17 -203.119818 24.026728 BFGS: 92 15:50:17 -203.403553 24.193348 BFGS: 93 15:50:17 -203.694507 24.279688 BFGS: 94 15:50:17 -203.993083 24.262532 BFGS: 95 15:50:17 -204.304615 24.124491 BFGS: 96 15:50:17 -204.630101 23.849358 BFGS: 97 15:50:18 -204.979886 23.407591 BFGS: 98 15:50:18 -205.362519 22.767967 BFGS: 99 15:50:18 -205.795742 21.880372 BFGS: 100 15:50:18 -206.296170 20.710763 BFGS: 101 15:50:18 -206.863901 19.278655 BFGS: 102 15:50:18 -207.516651 17.644638 BFGS: 103 15:50:18 -208.282604 15.830978 BFGS: 104 15:50:18 -209.160464 14.034373 BFGS: 105 15:50:19 -210.161943 12.244954 BFGS: 106 15:50:19 -211.231495 10.738837 BFGS: 107 15:50:19 -212.340370 9.173745 BFGS: 108 15:50:19 -213.471798 8.363977 BFGS: 109 15:50:19 -214.603910 7.922184 BFGS: 110 15:50:19 -215.737119 7.756527 BFGS: 111 15:50:19 -216.851239 8.053976 BFGS: 112 15:50:19 -217.902487 8.355977 BFGS: 113 15:50:20 -218.910260 8.614679 BFGS: 114 15:50:20 -219.884538 8.845442 BFGS: 115 15:50:20 -220.832317 9.055431 BFGS: 116 15:50:20 -221.759078 9.252233 BFGS: 117 15:50:20 -222.669044 9.432573 BFGS: 118 15:50:20 -223.565049 9.602711 BFGS: 119 15:50:20 -224.449754 9.766451 BFGS: 120 15:50:20 -225.325833 9.924469 BFGS: 121 15:50:21 -226.193980 10.071833 BFGS: 122 15:50:21 -227.055801 10.214369 BFGS: 123 15:50:21 -227.912545 10.359433 BFGS: 124 15:50:21 -228.765680 10.501855 BFGS: 125 15:50:21 -229.616043 10.642692 BFGS: 126 15:50:21 -230.469606 10.782043 BFGS: 127 15:50:21 -231.302862 10.909184 BFGS: 128 15:50:22 -232.113890 11.021463 BFGS: 129 15:50:22 -232.906033 11.121887 BFGS: 130 15:50:22 -233.666896 11.229844 BFGS: 131 15:50:22 -234.449152 11.329332 BFGS: 132 15:50:22 -235.237654 11.430873 BFGS: 133 15:50:22 -236.028611 11.538392 BFGS: 134 15:50:22 -236.820162 11.650463 BFGS: 135 15:50:23 -237.614804 11.769881 BFGS: 136 15:50:23 -238.416208 11.908676 BFGS: 137 15:50:23 -239.228504 12.049664 BFGS: 138 15:50:23 -240.053163 12.218123 BFGS: 139 15:50:23 -240.895887 12.396763 BFGS: 140 15:50:23 -241.758096 12.588663 BFGS: 141 15:50:23 -242.644578 12.802868 BFGS: 142 15:50:24 -243.562048 13.051068 BFGS: 143 15:50:24 -244.519743 13.322229 BFGS: 144 15:50:24 -245.528907 13.634510 BFGS: 145 15:50:24 -246.601520 13.986338 BFGS: 146 15:50:24 -247.754395 14.369693 BFGS: 147 15:50:24 -249.009588 14.798116 BFGS: 148 15:50:24 -250.393705 15.271539 BFGS: 149 15:50:25 -251.936222 15.785011 BFGS: 150 15:50:25 -253.666284 16.320488 BFGS: 151 15:50:25 -255.606453 16.845210 BFGS: 152 15:50:25 -257.757835 17.293691 BFGS: 153 15:50:25 -260.070424 17.545375 BFGS: 154 15:50:25 -262.353360 17.398530 BFGS: 155 15:50:26 -264.146629 16.826089 BFGS: 156 15:50:26 -265.359958 16.324614 BFGS: 157 15:50:26 -266.355959 16.019656 BFGS: 158 15:50:26 -267.284479 15.826901 BFGS: 159 15:50:26 -268.190107 15.701041 BFGS: 160 15:50:26 -269.085648 15.609716 BFGS: 161 15:50:27 -269.977594 15.543714 BFGS: 162 15:50:27 -270.867280 15.490669 BFGS: 163 15:50:27 -271.756693 15.448562 BFGS: 164 15:50:27 -272.644790 15.407851 BFGS: 165 15:50:27 -273.533212 15.375343 BFGS: 166 15:50:27 -274.420708 15.343234 BFGS: 167 15:50:27 -275.307930 15.316794 BFGS: 168 15:50:28 -276.193525 15.286203 BFGS: 169 15:50:28 -277.077251 15.260912 BFGS: 170 15:50:28 -277.958621 15.229795 BFGS: 171 15:50:28 -278.837590 15.196121 BFGS: 172 15:50:28 -279.712672 15.153307 BFGS: 173 15:50:28 -280.584021 15.109654 BFGS: 174 15:50:29 -281.450413 15.059848 BFGS: 175 15:50:29 -282.311693 15.008693 BFGS: 176 15:50:29 -283.167654 14.955433 BFGS: 177 15:50:29 -284.017547 14.893375 BFGS: 178 15:50:29 -284.861346 14.828499 BFGS: 179 15:50:29 -285.698098 14.757143 BFGS: 180 15:50:30 -286.528031 14.674459 BFGS: 181 15:50:30 -287.350444 14.590291 BFGS: 182 15:50:30 -288.164362 14.494401 BFGS: 183 15:50:30 -288.970076 14.388923 BFGS: 184 15:50:31 -289.767032 14.288589 BFGS: 185 15:50:31 -290.554717 14.169871 BFGS: 186 15:50:31 -291.332795 14.045122 BFGS: 187 15:50:31 -292.101465 13.914183 BFGS: 188 15:50:32 -292.860473 13.796184 BFGS: 189 15:50:32 -293.609170 13.655002 BFGS: 190 15:50:32 -294.348439 13.501084 BFGS: 191 15:50:33 -295.076721 13.358323 BFGS: 192 15:50:33 -295.795481 13.195786 BFGS: 193 15:50:33 -296.503787 13.039500 BFGS: 194 15:50:34 -297.202029 12.866954 BFGS: 195 15:50:34 -297.889176 12.695983 BFGS: 196 15:50:34 -298.566149 12.512368 BFGS: 197 15:50:35 -299.231501 12.336875 BFGS: 198 15:50:35 -299.887297 12.144602 BFGS: 199 15:50:35 -300.531600 11.978016 BFGS: 200 15:50:36 -301.167429 11.778294 BFGS: 201 15:50:36 -301.791921 11.612534 BFGS: 202 15:50:37 -302.409477 11.411021 BFGS: 203 15:50:37 -303.015485 11.247561 BFGS: 204 15:50:37 -303.616378 11.031023 BFGS: 205 15:50:38 -304.205885 10.878482 BFGS: 206 15:50:38 -304.791505 10.665321 BFGS: 207 15:50:38 -305.367426 10.507624 BFGS: 208 15:50:38 -305.940173 10.319780 BFGS: 209 15:50:39 -306.505986 10.162957 BFGS: 210 15:50:39 -307.068336 9.977027 BFGS: 211 15:50:39 -307.625552 9.814277 BFGS: 212 15:50:39 -308.180111 9.644846 BFGS: 213 15:50:40 -308.731460 9.488345 BFGS: 214 15:50:40 -309.281116 9.323273 BFGS: 215 15:50:40 -309.828394 9.173607 BFGS: 216 15:50:41 -310.375051 9.009257 BFGS: 217 15:50:41 -310.921310 8.876973 BFGS: 218 15:50:41 -311.467493 8.720250 BFGS: 219 15:50:42 -312.013894 8.562091 BFGS: 220 15:50:42 -312.560595 8.408933 BFGS: 221 15:50:43 -313.107702 8.255693 BFGS: 222 15:50:43 -313.655730 8.156992 BFGS: 223 15:50:43 -314.203949 8.081437 BFGS: 224 15:50:44 -314.753120 8.011263 BFGS: 225 15:50:44 -315.303171 7.921424 BFGS: 226 15:50:45 -315.853365 7.839364 BFGS: 227 15:50:45 -316.404040 7.740666 BFGS: 228 15:50:45 -316.954637 7.646635 BFGS: 229 15:50:46 -317.504642 7.527710 BFGS: 230 15:50:46 -318.053092 7.423706 BFGS: 231 15:50:46 -318.600632 7.288214 BFGS: 232 15:50:47 -319.145407 7.183784 BFGS: 233 15:50:47 -319.688408 7.021902 BFGS: 234 15:50:47 -320.226813 6.919718 BFGS: 235 15:50:47 -320.762339 6.732359 BFGS: 236 15:50:48 -321.291681 6.640029 BFGS: 237 15:50:48 -321.817169 6.438894 BFGS: 238 15:50:48 -322.333891 6.354141 BFGS: 239 15:50:49 -322.844453 6.136966 BFGS: 240 15:50:49 -323.344554 6.287456 BFGS: 241 15:50:49 -323.836593 6.585531 BFGS: 242 15:50:49 -324.316746 6.891154 BFGS: 243 15:50:50 -324.786669 7.188338 BFGS: 244 15:50:50 -325.243764 7.492608 BFGS: 245 15:50:50 -325.689686 7.784978 BFGS: 246 15:50:50 -326.122302 8.088959 BFGS: 247 15:50:51 -326.543977 8.373071 BFGS: 248 15:50:51 -326.953258 8.663060 BFGS: 249 15:50:51 -327.352910 8.937867 BFGS: 250 15:50:51 -327.741485 9.220391 BFGS: 251 15:50:52 -328.123238 9.484222 BFGS: 252 15:50:52 -328.497181 9.749025 BFGS: 253 15:50:52 -328.868349 10.008441 BFGS: 254 15:50:52 -329.234931 10.263603 BFGS: 255 15:50:53 -329.602632 10.499024 BFGS: 256 15:50:53 -329.970617 10.736571 BFGS: 257 15:50:53 -330.343887 10.958124 BFGS: 258 15:50:53 -330.722461 11.179833 BFGS: 259 15:50:53 -331.106498 11.379593 BFGS: 260 15:50:54 -331.488563 11.561457 BFGS: 261 15:50:54 -331.868073 11.725366 BFGS: 262 15:50:54 -332.248252 11.867229 BFGS: 263 15:50:54 -332.628309 11.996014 BFGS: 264 15:50:55 -333.009964 12.107256 BFGS: 265 15:50:55 -333.392686 12.206664 BFGS: 266 15:50:55 -333.776840 12.279110 BFGS: 267 15:50:55 -334.162798 12.344730 BFGS: 268 15:50:56 -334.551004 12.390364 BFGS: 269 15:50:56 -334.940726 12.434821 BFGS: 270 15:50:56 -335.332295 12.452621 BFGS: 271 15:50:56 -335.725083 12.467080 BFGS: 272 15:50:57 -336.119546 12.463132 BFGS: 273 15:50:57 -336.514505 12.459550 BFGS: 274 15:50:57 -336.910685 12.439799 BFGS: 275 15:50:57 -337.307298 12.414861 BFGS: 276 15:50:57 -337.704763 12.382990 BFGS: 277 15:50:58 -338.102176 12.354022 BFGS: 278 15:50:58 -338.499546 12.302663 BFGS: 279 15:50:58 -338.897734 12.256228 BFGS: 280 15:50:58 -339.296024 12.482981 BFGS: 281 15:50:59 -339.695478 12.638376 BFGS: 282 15:50:59 -340.095081 12.871707 BFGS: 283 15:50:59 -340.494669 13.018426 BFGS: 284 15:50:59 -340.894508 13.239771 BFGS: 285 15:50:59 -341.295106 13.387557 BFGS: 286 15:51:00 -341.696321 13.602230 BFGS: 287 15:51:00 -342.098698 13.744309 BFGS: 288 15:51:00 -342.501649 13.956496 BFGS: 289 15:51:00 -342.906231 14.087037 BFGS: 290 15:51:00 -343.311022 14.302828 BFGS: 291 15:51:00 -343.717158 14.425433 BFGS: 292 15:51:01 -344.124139 14.641224 BFGS: 293 15:51:01 -344.533129 14.759550 BFGS: 294 15:51:01 -344.943649 14.968933 BFGS: 295 15:51:01 -345.356237 15.100284 BFGS: 296 15:51:01 -345.769372 15.293629 BFGS: 297 15:51:02 -346.183620 15.463233 BFGS: 298 15:51:02 -346.600611 15.633980 BFGS: 299 15:51:02 -347.023526 15.791575 BFGS: 300 15:51:02 -347.455949 15.949872 BFGS: 301 15:51:02 -347.901904 16.095056 BFGS: 302 15:51:03 -348.365247 16.247462 BFGS: 303 15:51:03 -348.851169 16.374188 BFGS: 304 15:51:03 -349.366027 16.519421 BFGS: 305 15:51:04 -349.917749 16.624460 BFGS: 306 15:51:04 -350.515608 16.764434 BFGS: 307 15:51:04 -351.171572 16.831716 BFGS: 308 15:51:04 -351.900203 16.981515 BFGS: 309 15:51:04 -352.714451 16.975575 BFGS: 310 15:51:04 -353.630682 17.198947 BFGS: 311 15:51:05 -354.656115 16.990981 BFGS: 312 15:51:05 -355.813755 17.689629 BFGS: 313 15:51:05 -356.984092 14.526815 BFGS: 314 15:51:05 -358.318006 16.412447 BFGS: 315 15:51:05 -359.930831 14.231544 BFGS: 316 15:51:05 -361.547172 14.284654 BFGS: 317 15:51:05 -363.298961 15.764284 BFGS: 318 15:51:05 -365.071316 15.320612 BFGS: 319 15:51:05 -366.834820 18.174638 BFGS: 320 15:51:06 -368.513740 21.902361 BFGS: 321 15:51:06 -370.433751 20.424204 BFGS: 322 15:51:06 -372.173383 21.322575 BFGS: 323 15:51:06 -373.851061 22.253833 BFGS: 324 15:51:07 -375.479948 23.001763 BFGS: 325 15:51:07 -377.061498 23.994512 BFGS: 326 15:51:07 -378.591903 26.608247 BFGS: 327 15:51:07 -380.059344 29.079847 BFGS: 328 15:51:08 -381.457925 31.350045 BFGS: 329 15:51:08 -382.766463 33.344994 BFGS: 330 15:51:08 -383.979403 34.975501 BFGS: 331 15:51:08 -385.103911 36.096362 BFGS: 332 15:51:09 -386.177597 36.592207 BFGS: 333 15:51:09 -387.033127 36.390492 BFGS: 334 15:51:09 -387.783266 35.826149 BFGS: 335 15:51:09 -388.498985 35.083702 BFGS: 336 15:51:09 -389.202172 34.259927 BFGS: 337 15:51:10 -389.900682 33.406772 BFGS: 338 15:51:10 -390.598515 32.561576 BFGS: 339 15:51:10 -391.296393 31.721136 BFGS: 340 15:51:10 -392.154797 37.199830 BFGS: 341 15:51:10 -393.162956 37.749891 BFGS: 342 15:51:11 -394.231682 41.126202 BFGS: 343 15:51:11 -395.395557 38.593805 BFGS: 344 15:51:11 -396.595137 31.691394 BFGS: 345 15:51:11 -397.912033 32.247199 BFGS: 346 15:51:12 -399.254443 35.294721 BFGS: 347 15:51:12 -400.659403 32.257745 BFGS: 348 15:51:12 -402.062916 28.570381 BFGS: 349 15:51:12 -403.280872 23.617902 BFGS: 350 15:51:12 -405.088972 22.385049 BFGS: 351 15:51:13 -406.796834 23.565106 BFGS: 352 15:51:13 -408.496284 24.645684 BFGS: 353 15:51:13 -410.187916 25.618281 BFGS: 354 15:51:13 -411.868126 26.498226 BFGS: 355 15:51:14 -413.527446 27.252895 BFGS: 356 15:51:14 -415.158503 27.845881 BFGS: 357 15:51:14 -416.752605 28.271976 BFGS: 358 15:51:14 -418.296736 28.484653 BFGS: 359 15:51:14 -419.780685 28.461593 BFGS: 360 15:51:15 -421.194537 28.178407 BFGS: 361 15:51:15 -422.533070 27.627863 BFGS: 362 15:51:15 -423.794841 26.808028 BFGS: 363 15:51:15 -424.983739 25.746887 BFGS: 364 15:51:16 -426.108764 24.468140 BFGS: 365 15:51:16 -427.183001 23.982268 BFGS: 366 15:51:16 -428.220943 23.405755 BFGS: 367 15:51:16 -429.233673 22.713249 BFGS: 368 15:51:16 -430.228832 21.914474 BFGS: 369 15:51:17 -431.208541 21.050547 BFGS: 370 15:51:17 -432.175535 20.114165 BFGS: 371 15:51:17 -433.117978 19.134825 BFGS: 372 15:51:17 -434.027007 18.128434 BFGS: 373 15:51:18 -434.897007 17.111499 BFGS: 374 15:51:18 -435.722994 16.083804 BFGS: 375 15:51:18 -436.499075 15.188114 BFGS: 376 15:51:18 -437.219888 14.706261 BFGS: 377 15:51:18 -437.881342 14.221329 BFGS: 378 15:51:19 -438.480586 13.751732 BFGS: 379 15:51:19 -439.017207 13.305635 BFGS: 380 15:51:19 -439.493327 12.914671 BFGS: 381 15:51:19 -439.912839 12.572770 BFGS: 382 15:51:19 -440.282060 12.301493 BFGS: 383 15:51:19 -440.609463 12.112002 BFGS: 384 15:51:19 -440.903350 12.003366 BFGS: 385 15:51:19 -441.172895 11.968830 BFGS: 386 15:51:20 -441.426969 11.995258 BFGS: 387 15:51:20 -441.674861 12.061735 BFGS: 388 15:51:20 -441.924560 12.136846 BFGS: 389 15:51:20 -442.183702 12.186864 BFGS: 390 15:51:20 -442.460790 12.163778 BFGS: 391 15:51:20 -442.765584 12.014311 BFGS: 392 15:51:20 -443.112553 11.647965 BFGS: 393 15:51:20 -443.530963 10.898544 BFGS: 394 15:51:20 -443.909601 9.945380 BFGS: 395 15:51:21 -444.264836 9.043125 BFGS: 396 15:51:21 -444.621346 8.346773 BFGS: 397 15:51:21 -444.954281 8.174931 BFGS: 398 15:51:21 -445.142498 8.438010 BFGS: 399 15:51:21 -445.285228 8.990987 BFGS: 400 15:51:21 -445.424445 9.445326 BFGS: 401 15:51:22 -445.591394 10.161957 BFGS: 402 15:51:22 -445.733097 9.873876 BFGS: 403 15:51:22 -445.889157 9.814953 BFGS: 404 15:51:22 -446.062667 8.837634 BFGS: 405 15:51:22 -446.204443 8.226732 BFGS: 406 15:51:22 -446.357715 7.274321 BFGS: 407 15:51:22 -446.554622 7.248146 BFGS: 408 15:51:23 -446.790461 7.788407 BFGS: 409 15:51:23 -446.954575 8.283314 BFGS: 410 15:51:23 -447.121366 8.822469 BFGS: 411 15:51:23 -447.268565 8.768500 BFGS: 412 15:51:23 -447.461657 8.605402 BFGS: 413 15:51:23 -447.671487 7.951856 BFGS: 414 15:51:23 -447.908440 8.258390 BFGS: 415 15:51:23 -448.167022 8.330465 BFGS: 416 15:51:24 -448.422009 8.114369 BFGS: 417 15:51:24 -448.673168 7.741827 BFGS: 418 15:51:24 -448.924595 7.244762 BFGS: 419 15:51:24 -449.149701 6.968883 BFGS: 420 15:51:24 -449.376181 7.895474 BFGS: 421 15:51:24 -449.545284 8.711567 BFGS: 422 15:51:24 -449.751911 9.279901 BFGS: 423 15:51:24 -449.954488 9.494952 BFGS: 424 15:51:24 -450.165301 9.447429 BFGS: 425 15:51:24 -450.372641 9.234942 BFGS: 426 15:51:25 -450.585226 8.851888 BFGS: 427 15:51:25 -450.789045 8.401294 BFGS: 428 15:51:25 -451.003036 8.398450 BFGS: 429 15:51:25 -451.191902 8.984659 BFGS: 430 15:51:25 -451.409095 8.985529 BFGS: 431 15:51:25 -451.589316 9.683996 BFGS: 432 15:51:25 -451.788072 9.932832 BFGS: 433 15:51:25 -451.977699 10.338282 BFGS: 434 15:51:25 -452.170041 10.608487 BFGS: 435 15:51:26 -452.359177 10.877188 BFGS: 436 15:51:26 -452.547261 11.067766 BFGS: 437 15:51:26 -452.731703 11.244652 BFGS: 438 15:51:26 -452.916503 11.276120 BFGS: 439 15:51:26 -453.093109 11.369797 BFGS: 440 15:51:26 -453.275005 11.183818 BFGS: 441 15:51:27 -453.435690 11.318289 BFGS: 442 15:51:27 -453.598485 10.676956 BFGS: 443 15:51:27 -453.733886 10.980884 BFGS: 444 15:51:27 -453.877437 10.549985 BFGS: 445 15:51:27 -454.013049 10.372594 BFGS: 446 15:51:27 -454.153837 10.025190 BFGS: 447 15:51:27 -454.294511 9.751707 BFGS: 448 15:51:27 -454.434963 9.411737 BFGS: 449 15:51:27 -454.577377 9.124563 BFGS: 450 15:51:27 -454.720309 8.827539 BFGS: 451 15:51:27 -454.864243 8.505096 BFGS: 452 15:51:28 -455.009585 8.390288 BFGS: 453 15:51:28 -455.156644 8.765660 BFGS: 454 15:51:28 -455.305036 9.136782 BFGS: 455 15:51:28 -455.454406 9.511804 BFGS: 456 15:51:28 -455.605206 9.881096 BFGS: 457 15:51:28 -455.757698 10.262257 BFGS: 458 15:51:28 -455.912449 10.627319 BFGS: 459 15:51:28 -456.074801 11.046489 BFGS: 460 15:51:28 -456.239581 11.426773 BFGS: 461 15:51:28 -456.407687 11.805789 BFGS: 462 15:51:28 -456.577979 12.169267 BFGS: 463 15:51:28 -456.750833 12.539618 BFGS: 464 15:51:29 -456.925828 12.904804 BFGS: 465 15:51:29 -457.102892 13.267766 BFGS: 466 15:51:29 -457.282159 13.644445 BFGS: 467 15:51:29 -457.463613 14.018367 BFGS: 468 15:51:29 -457.647108 14.399106 BFGS: 469 15:51:29 -457.832333 14.792560 BFGS: 470 15:51:29 -458.019257 15.194613 BFGS: 471 15:51:29 -458.208286 15.601593 BFGS: 472 15:51:29 -458.391467 15.887061 BFGS: 473 15:51:29 -458.554714 15.772237 BFGS: 474 15:51:29 -458.990481 18.524323 BFGS: 475 15:51:29 -459.417624 20.687516 BFGS: 476 15:51:30 -460.054647 21.801708 BFGS: 477 15:51:30 -461.016722 23.270391 BFGS: 478 15:51:30 -462.657583 25.104519 BFGS: 479 15:51:30 -464.979009 25.608003 BFGS: 480 15:51:30 -465.686369 27.328146 BFGS: 481 15:51:30 -466.547098 24.496284 BFGS: 482 15:51:30 -467.024250 23.633943 BFGS: 483 15:51:30 -467.523806 24.755740 BFGS: 484 15:51:30 -467.988565 24.628891 BFGS: 485 15:51:30 -468.435153 23.661388 BFGS: 486 15:51:30 -468.894799 21.918566 BFGS: 487 15:51:31 -469.404649 19.202860 BFGS: 488 15:51:31 -470.012365 14.920158 BFGS: 489 15:51:31 -470.764970 7.164645 BFGS: 490 15:51:31 -471.216452 5.423060 BFGS: 491 15:51:31 -471.644130 3.853480 BFGS: 492 15:51:31 -471.801113 4.478753 BFGS: 493 15:51:31 -471.887854 5.831462 BFGS: 494 15:51:31 -472.006223 5.977517 BFGS: 495 15:51:31 -472.135376 5.260994 BFGS: 496 15:51:31 -472.214914 2.882284 BFGS: 497 15:51:31 -472.240830 1.040871 BFGS: 498 15:51:31 -472.246965 1.007563 BFGS: 499 15:51:32 -472.249635 1.030910 BFGS: 500 15:51:32 -472.251153 1.003325 BFGS: 501 15:51:32 -472.252557 0.953864 BFGS: 502 15:51:32 -472.254952 0.898712 BFGS: 503 15:51:32 -472.258813 0.871358 BFGS: 504 15:51:32 -472.264376 0.862536 BFGS: 505 15:51:32 -472.269925 1.305185 BFGS: 506 15:51:32 -472.275587 1.717975 BFGS: 507 15:51:32 -472.284256 2.064234 BFGS: 508 15:51:32 -472.303171 2.423894 BFGS: 509 15:51:32 -472.346466 3.921200 BFGS: 510 15:51:32 -472.440853 6.326209 BFGS: 511 15:51:33 -472.599268 8.076668 BFGS: 512 15:51:33 -472.772109 7.713506 BFGS: 513 15:51:33 -472.927005 4.605722 BFGS: 514 15:51:33 -472.960070 1.411703 BFGS: 515 15:51:33 -472.962483 0.578476 BFGS: 516 15:51:33 -472.962773 0.461441 BFGS: 517 15:51:33 -472.962832 0.463432 BFGS: 518 15:51:33 -472.962956 0.468771 BFGS: 519 15:51:33 -472.963053 0.471328 BFGS: 520 15:51:33 -472.963447 0.477975 BFGS: 521 15:51:33 -472.964243 0.485521 BFGS: 522 15:51:34 -472.966403 0.504313 BFGS: 523 15:51:34 -472.971565 0.739213 BFGS: 524 15:51:34 -472.983609 1.038350 BFGS: 525 15:51:34 -473.007646 1.307015 BFGS: 526 15:51:34 -473.040043 1.199587 BFGS: 527 15:51:34 -473.068061 0.601628 BFGS: 528 15:51:34 -473.073376 0.134637 BFGS: 529 15:51:34 -473.073883 0.010912 BFGS: 530 15:51:34 -473.073916 0.005721 BFGS: 531 15:51:34 -473.073918 0.002093 BFGS: 532 15:51:34 -473.073918 0.000301 BFGS: 533 15:51:34 -473.073918 0.000134 BFGS: 534 15:51:35 -473.073918 0.000031 BFGS: 535 15:51:35 -473.073918 0.000011 BFGS: 536 15:51:35 -473.073918 0.000002 BFGS: 537 15:51:35 -473.073918 0.000000 BFGS: 538 15:51:35 -473.073918 0.000000 BFGS: 539 15:51:35 -473.073918 0.000000 BFGS: 540 15:51:35 -473.073918 0.000000 Minimization converged after 540 steps. Maximum force component: 8.382332025960357e-09 eV/Angstrom Maximum stress component: 7.088805551394041e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.13867578e-02 6.88819080e-01 4.59707629e-33] [9.38613242e-01 3.11180920e-01 0.00000000e+00] [4.38613242e-01 1.88819080e-01 5.00000000e-01] [5.61386758e-01 8.11180920e-01 5.00000000e-01] [1.46977671e-50 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.64358340e-01 7.37381481e-01 2.10021165e-34] [4.35641660e-01 2.62618519e-01 0.00000000e+00] [9.35641660e-01 2.37381481e-01 5.00000000e-01] [6.43583396e-02 7.62618519e-01 5.00000000e-01] [6.59022045e-01 8.14321704e-01 0.00000000e+00] [3.40977955e-01 1.85678296e-01 3.20782880e-35] [8.40977955e-01 3.14321704e-01 5.00000000e-01] [1.59022045e-01 6.85678296e-01 5.00000000e-01] [6.08308193e-02 8.36378478e-01 3.89873584e-01] [9.39169181e-01 1.63621522e-01 3.89873584e-01] [4.39169181e-01 3.36378478e-01 1.10126416e-01] [5.60830819e-01 6.63621522e-01 1.10126416e-01] [9.39169181e-01 1.63621522e-01 6.10126416e-01] [6.08308193e-02 8.36378478e-01 6.10126416e-01] [5.60830819e-01 6.63621522e-01 8.89873584e-01] [4.39169181e-01 3.36378478e-01 8.89873584e-01]] cellpar = Cell([[2.9095736100748346, -1.4135982424254844e-35, 0.0], [6.936086942647026e-35, 7.327636750211657, 0.0], [0.0, 0.0, 2.819714569133147]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.79027750e-09 -8.34461472e-09 0.00000000e+00] [-7.79027750e-09 8.34461472e-09 0.00000000e+00] [-7.79027750e-09 -8.34461472e-09 0.00000000e+00] [ 7.79027750e-09 8.34461472e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.84610597e-09 -8.38233203e-09 0.00000000e+00] [ 1.84610597e-09 8.38233203e-09 0.00000000e+00] [ 1.84610597e-09 -8.38233203e-09 0.00000000e+00] [-1.84610597e-09 8.38233203e-09 0.00000000e+00] [ 3.96527733e-09 8.09816829e-09 0.00000000e+00] [-3.96527733e-09 -8.09816829e-09 0.00000000e+00] [-3.96527733e-09 8.09816829e-09 0.00000000e+00] [ 3.96527733e-09 -8.09816829e-09 0.00000000e+00] [-5.30710762e-09 1.18345987e-09 -1.61021100e-09] [ 5.30710762e-09 -1.18345987e-09 -1.61021100e-09] [ 5.30710762e-09 1.18345987e-09 1.61021100e-09] [-5.30710762e-09 -1.18345987e-09 1.61021100e-09] [ 5.30710762e-09 -1.18345987e-09 1.61021100e-09] [-5.30710762e-09 1.18345987e-09 1.61021100e-09] [-5.30710762e-09 -1.18345987e-09 -1.61021100e-09] [ 5.30710762e-09 1.18345987e-09 -1.61021100e-09]] stress = [-4.56134977e-10 -2.81997567e-10 -7.08880555e-10 0.00000000e+00 0.00000000e+00 -1.18401480e-30] energy per atom = -19.711413263565074 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0