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 09:12:27 -116.267818 7.7605 BFGS: 1 09:12:27 -120.389438 7.9753 BFGS: 2 09:12:27 -124.344169 7.6469 BFGS: 3 09:12:27 -127.910453 7.7207 BFGS: 4 09:12:27 -130.721309 7.7346 BFGS: 5 09:12:27 -133.109770 7.7029 BFGS: 6 09:12:27 -135.206650 7.6400 BFGS: 7 09:12:27 -137.077502 7.5421 BFGS: 8 09:12:27 -138.769070 7.4224 BFGS: 9 09:12:27 -140.316631 7.2879 BFGS: 10 09:12:28 -141.750454 7.1420 BFGS: 11 09:12:28 -143.091855 6.9878 BFGS: 12 09:12:28 -144.358128 6.8257 BFGS: 13 09:12:28 -145.559374 6.6573 BFGS: 14 09:12:28 -146.706070 6.4827 BFGS: 15 09:12:28 -147.805494 6.3034 BFGS: 16 09:12:28 -148.865917 6.1180 BFGS: 17 09:12:28 -149.892589 5.9286 BFGS: 18 09:12:28 -150.878186 5.7366 BFGS: 19 09:12:28 -151.809799 5.5477 BFGS: 20 09:12:28 -152.700431 5.3630 BFGS: 21 09:12:28 -153.548183 5.1781 BFGS: 22 09:12:29 -154.358952 5.1059 BFGS: 23 09:12:29 -155.133038 5.0464 BFGS: 24 09:12:29 -155.874293 4.9823 BFGS: 25 09:12:29 -156.583072 4.9005 BFGS: 26 09:12:29 -157.261850 4.8100 BFGS: 27 09:12:29 -157.911809 4.7037 BFGS: 28 09:12:29 -158.532805 4.5856 BFGS: 29 09:12:29 -159.125312 4.4597 BFGS: 30 09:12:29 -159.690975 4.3254 BFGS: 31 09:12:29 -160.227563 4.1706 BFGS: 32 09:12:30 -160.737885 4.0021 BFGS: 33 09:12:30 -161.220089 3.8251 BFGS: 34 09:12:30 -161.676192 3.6367 BFGS: 35 09:12:30 -162.103950 3.4394 BFGS: 36 09:12:30 -162.504875 3.2349 BFGS: 37 09:12:30 -162.878273 3.0252 BFGS: 38 09:12:30 -163.225401 2.8123 BFGS: 39 09:12:30 -163.546340 2.5926 BFGS: 40 09:12:30 -163.843430 2.3704 BFGS: 41 09:12:30 -164.116336 2.1550 BFGS: 42 09:12:30 -164.369027 1.9357 BFGS: 43 09:12:30 -164.601037 1.7652 BFGS: 44 09:12:30 -164.817290 1.6181 BFGS: 45 09:12:31 -165.022202 1.4884 BFGS: 46 09:12:31 -165.219141 1.3587 BFGS: 47 09:12:31 -165.411140 1.2460 BFGS: 48 09:12:31 -165.602728 1.1413 BFGS: 49 09:12:31 -165.797184 1.3202 BFGS: 50 09:12:31 -165.996188 1.6308 BFGS: 51 09:12:31 -166.199627 1.9368 BFGS: 52 09:12:31 -166.360144 2.2651 BFGS: 53 09:12:31 -167.046495 2.2226 BFGS: 54 09:12:31 -167.910499 2.2851 BFGS: 55 09:12:31 -169.184019 3.2114 BFGS: 56 09:12:31 -170.846561 4.4420 BFGS: 57 09:12:31 -173.087844 6.3020 BFGS: 58 09:12:31 -176.253413 9.2665 BFGS: 59 09:12:31 -181.094499 14.4232 BFGS: 60 09:12:31 -188.344000 20.1942 BFGS: 61 09:12:31 -194.286029 9.7468 BFGS: 62 09:12:32 -194.971877 6.3798 BFGS: 63 09:12:32 -195.436669 6.5043 BFGS: 64 09:12:32 -195.824431 4.7350 BFGS: 65 09:12:32 -196.143868 3.9353 BFGS: 66 09:12:32 -196.433096 2.7059 BFGS: 67 09:12:32 -196.714920 1.7338 BFGS: 68 09:12:32 -197.002163 2.4957 BFGS: 69 09:12:32 -197.277892 4.5839 BFGS: 70 09:12:32 -197.532159 6.7677 BFGS: 71 09:12:33 -197.760173 8.5665 BFGS: 72 09:12:33 -197.975618 10.1624 BFGS: 73 09:12:33 -198.182312 11.4131 BFGS: 74 09:12:33 -198.395263 12.6064 BFGS: 75 09:12:33 -198.616748 13.5855 BFGS: 76 09:12:33 -198.855430 14.5207 BFGS: 77 09:12:33 -199.109886 15.3535 BFGS: 78 09:12:33 -199.380907 16.1543 BFGS: 79 09:12:34 -199.664800 16.9189 BFGS: 80 09:12:34 -199.956320 17.6753 BFGS: 81 09:12:34 -200.249865 18.4408 BFGS: 82 09:12:34 -200.544267 19.1921 BFGS: 83 09:12:34 -200.838090 19.9178 BFGS: 84 09:12:34 -201.130781 20.6249 BFGS: 85 09:12:34 -201.420709 21.2868 BFGS: 86 09:12:34 -201.707514 21.8974 BFGS: 87 09:12:34 -201.992420 22.4585 BFGS: 88 09:12:34 -202.274894 22.9547 BFGS: 89 09:12:34 -202.556841 23.3952 BFGS: 90 09:12:35 -202.838094 23.7556 BFGS: 91 09:12:35 -203.119818 24.0267 BFGS: 92 09:12:35 -203.403553 24.1933 BFGS: 93 09:12:35 -203.694507 24.2797 BFGS: 94 09:12:35 -203.993083 24.2625 BFGS: 95 09:12:35 -204.304615 24.1245 BFGS: 96 09:12:35 -204.630101 23.8494 BFGS: 97 09:12:35 -204.979886 23.4076 BFGS: 98 09:12:35 -205.362519 22.7680 BFGS: 99 09:12:35 -205.795742 21.8804 BFGS: 100 09:12:35 -206.296170 20.7108 BFGS: 101 09:12:35 -206.863901 19.2787 BFGS: 102 09:12:35 -207.516651 17.6446 BFGS: 103 09:12:36 -208.282604 15.8310 BFGS: 104 09:12:36 -209.160464 14.0344 BFGS: 105 09:12:36 -210.161943 12.2450 BFGS: 106 09:12:36 -211.231495 10.7388 BFGS: 107 09:12:36 -212.340370 9.1737 BFGS: 108 09:12:36 -213.471798 8.3640 BFGS: 109 09:12:36 -214.603910 7.9222 BFGS: 110 09:12:36 -215.737121 7.7565 BFGS: 111 09:12:36 -216.851240 8.0540 BFGS: 112 09:12:36 -217.902488 8.3560 BFGS: 113 09:12:36 -218.910261 8.6147 BFGS: 114 09:12:37 -219.884539 8.8454 BFGS: 115 09:12:37 -220.832318 9.0554 BFGS: 116 09:12:37 -221.759080 9.2522 BFGS: 117 09:12:37 -222.669046 9.4326 BFGS: 118 09:12:37 -223.565051 9.6027 BFGS: 119 09:12:37 -224.449756 9.7665 BFGS: 120 09:12:37 -225.325835 9.9245 BFGS: 121 09:12:37 -226.193982 10.0718 BFGS: 122 09:12:37 -227.055803 10.2144 BFGS: 123 09:12:37 -227.912548 10.3594 BFGS: 124 09:12:37 -228.765683 10.5019 BFGS: 125 09:12:38 -229.616046 10.6427 BFGS: 126 09:12:38 -230.469610 10.7821 BFGS: 127 09:12:38 -231.302837 10.9092 BFGS: 128 09:12:38 -232.113826 11.0214 BFGS: 129 09:12:38 -232.905925 11.1218 BFGS: 130 09:12:38 -233.666515 11.2298 BFGS: 131 09:12:38 -234.448796 11.3293 BFGS: 132 09:12:38 -235.237347 11.4308 BFGS: 133 09:12:38 -236.028361 11.5383 BFGS: 134 09:12:38 -236.819958 11.6504 BFGS: 135 09:12:38 -237.614650 11.7698 BFGS: 136 09:12:39 -238.416098 11.9086 BFGS: 137 09:12:39 -239.228437 12.0495 BFGS: 138 09:12:39 -240.053136 12.2180 BFGS: 139 09:12:39 -240.895900 12.3966 BFGS: 140 09:12:39 -241.758144 12.5885 BFGS: 141 09:12:39 -242.644659 12.8027 BFGS: 142 09:12:39 -243.562162 13.0509 BFGS: 143 09:12:39 -244.519888 13.3221 BFGS: 144 09:12:39 -245.529085 13.6344 BFGS: 145 09:12:39 -246.601730 13.9862 BFGS: 146 09:12:39 -247.754639 14.3696 BFGS: 147 09:12:39 -249.009866 14.7980 BFGS: 148 09:12:39 -250.394013 15.2714 BFGS: 149 09:12:39 -251.936547 15.7849 BFGS: 150 09:12:39 -253.666603 16.3204 BFGS: 151 09:12:39 -255.606728 16.8451 BFGS: 152 09:12:39 -257.758025 17.2936 BFGS: 153 09:12:40 -260.070512 17.5453 BFGS: 154 09:12:40 -262.353425 17.3987 BFGS: 155 09:12:40 -264.146847 16.8264 BFGS: 156 09:12:40 -265.360334 16.3251 BFGS: 157 09:12:40 -266.356416 16.0202 BFGS: 158 09:12:40 -267.284984 15.8275 BFGS: 159 09:12:40 -268.190635 15.7017 BFGS: 160 09:12:40 -269.086197 15.6104 BFGS: 161 09:12:40 -269.978151 15.5444 BFGS: 162 09:12:40 -270.867850 15.4914 BFGS: 163 09:12:40 -271.757266 15.4492 BFGS: 164 09:12:40 -272.645373 15.4085 BFGS: 165 09:12:40 -273.533797 15.3760 BFGS: 166 09:12:40 -274.421302 15.3439 BFGS: 167 09:12:41 -275.308526 15.3175 BFGS: 168 09:12:41 -276.194126 15.2869 BFGS: 169 09:12:41 -277.077856 15.2616 BFGS: 170 09:12:41 -277.959230 15.2304 BFGS: 171 09:12:41 -278.838205 15.1967 BFGS: 172 09:12:41 -279.713289 15.1539 BFGS: 173 09:12:41 -280.584645 15.1102 BFGS: 174 09:12:41 -281.451039 15.0604 BFGS: 175 09:12:41 -282.312328 15.0092 BFGS: 176 09:12:41 -283.168290 14.9559 BFGS: 177 09:12:42 -284.018192 14.8938 BFGS: 178 09:12:42 -284.861992 14.8289 BFGS: 179 09:12:42 -285.698754 14.7575 BFGS: 180 09:12:42 -286.528688 14.6748 BFGS: 181 09:12:42 -287.351109 14.5905 BFGS: 182 09:12:42 -288.165026 14.4946 BFGS: 183 09:12:42 -288.970746 14.3891 BFGS: 184 09:12:42 -289.767701 14.2887 BFGS: 185 09:12:42 -290.555389 14.1699 BFGS: 186 09:12:42 -291.333462 14.0451 BFGS: 187 09:12:43 -292.102134 13.9141 BFGS: 188 09:12:43 -292.861133 13.7961 BFGS: 189 09:12:43 -293.609829 13.6548 BFGS: 190 09:12:43 -294.349085 13.5008 BFGS: 191 09:12:43 -295.077360 13.3580 BFGS: 192 09:12:43 -295.796105 13.1954 BFGS: 193 09:12:43 -296.504402 13.0390 BFGS: 194 09:12:43 -297.202620 12.8665 BFGS: 195 09:12:43 -297.889752 12.6954 BFGS: 196 09:12:43 -298.566695 12.5117 BFGS: 197 09:12:44 -299.232028 12.3361 BFGS: 198 09:12:44 -299.887787 12.1439 BFGS: 199 09:12:44 -300.532068 11.9771 BFGS: 200 09:12:44 -301.167854 11.7774 BFGS: 201 09:12:44 -301.792321 11.6115 BFGS: 202 09:12:44 -302.409831 11.4100 BFGS: 203 09:12:44 -303.015804 11.2465 BFGS: 204 09:12:44 -303.616659 11.0299 BFGS: 205 09:12:44 -304.206117 10.8774 BFGS: 206 09:12:45 -304.791705 10.6640 BFGS: 207 09:12:45 -305.367574 10.5065 BFGS: 208 09:12:45 -305.940284 10.3185 BFGS: 209 09:12:45 -306.506049 10.1617 BFGS: 210 09:12:45 -307.068356 9.9757 BFGS: 211 09:12:46 -307.625529 9.8129 BFGS: 212 09:12:46 -308.180042 9.6435 BFGS: 213 09:12:46 -308.731349 9.4870 BFGS: 214 09:12:46 -309.280961 9.3219 BFGS: 215 09:12:47 -309.828198 9.1722 BFGS: 216 09:12:47 -310.374811 9.0079 BFGS: 217 09:12:47 -310.921030 8.8756 BFGS: 218 09:12:47 -311.467172 8.7189 BFGS: 219 09:12:47 -312.013535 8.5607 BFGS: 220 09:12:48 -312.560196 8.4076 BFGS: 221 09:12:48 -313.107266 8.2544 BFGS: 222 09:12:48 -313.655253 8.1565 BFGS: 223 09:12:48 -314.203435 8.0810 BFGS: 224 09:12:49 -314.752567 8.0108 BFGS: 225 09:12:49 -315.302582 7.9210 BFGS: 226 09:12:49 -315.852738 7.8389 BFGS: 227 09:12:50 -316.403376 7.7402 BFGS: 228 09:12:50 -316.953938 7.6461 BFGS: 229 09:12:50 -317.503906 7.5273 BFGS: 230 09:12:51 -318.052323 7.4232 BFGS: 231 09:12:51 -318.599826 7.2878 BFGS: 232 09:12:51 -319.144571 7.1832 BFGS: 233 09:12:51 -319.687538 7.0215 BFGS: 234 09:12:51 -320.225919 6.9191 BFGS: 235 09:12:51 -320.761417 6.7320 BFGS: 236 09:12:52 -321.290740 6.6395 BFGS: 237 09:12:52 -321.816206 6.4384 BFGS: 238 09:12:52 -322.332914 6.3537 BFGS: 239 09:12:52 -322.843464 6.1363 BFGS: 240 09:12:52 -323.343555 6.2866 BFGS: 241 09:12:52 -323.835590 6.5846 BFGS: 242 09:12:53 -324.315740 6.8902 BFGS: 243 09:12:53 -324.785667 7.1873 BFGS: 244 09:12:53 -325.242769 7.4915 BFGS: 245 09:12:53 -325.688701 7.7838 BFGS: 246 09:12:53 -326.121331 8.0877 BFGS: 247 09:12:53 -326.543023 8.3718 BFGS: 248 09:12:54 -326.952328 8.6617 BFGS: 249 09:12:54 -327.352002 8.9364 BFGS: 250 09:12:54 -327.740606 9.2188 BFGS: 251 09:12:54 -328.122385 9.4826 BFGS: 252 09:12:54 -328.496361 9.7473 BFGS: 253 09:12:54 -328.867553 10.0066 BFGS: 254 09:12:54 -329.234160 10.2617 BFGS: 255 09:12:54 -329.601876 10.4970 BFGS: 256 09:12:54 -329.969865 10.7344 BFGS: 257 09:12:54 -330.343125 10.9559 BFGS: 258 09:12:54 -330.721670 11.1776 BFGS: 259 09:12:55 -331.105692 11.3773 BFGS: 260 09:12:55 -331.487731 11.5591 BFGS: 261 09:12:55 -331.867209 11.7230 BFGS: 262 09:12:55 -332.247349 11.8648 BFGS: 263 09:12:55 -332.627360 11.9936 BFGS: 264 09:12:55 -333.008961 12.1049 BFGS: 265 09:12:55 -333.391627 12.2043 BFGS: 266 09:12:55 -333.775716 12.2768 BFGS: 267 09:12:55 -334.161607 12.3425 BFGS: 268 09:12:55 -334.549734 12.3882 BFGS: 269 09:12:55 -334.939372 12.4327 BFGS: 270 09:12:55 -335.330848 12.4506 BFGS: 271 09:12:55 -335.723539 12.4652 BFGS: 272 09:12:55 -336.117903 12.4613 BFGS: 273 09:12:56 -336.512746 12.4578 BFGS: 274 09:12:56 -336.908802 12.4382 BFGS: 275 09:12:56 -337.305288 12.4133 BFGS: 276 09:12:56 -337.702608 12.3815 BFGS: 277 09:12:56 -338.099860 12.3527 BFGS: 278 09:12:56 -338.497046 12.3014 BFGS: 279 09:12:56 -338.895035 12.2551 BFGS: 280 09:12:56 -339.293091 12.4802 BFGS: 281 09:12:56 -339.692305 12.6356 BFGS: 282 09:12:56 -340.091645 12.8691 BFGS: 283 09:12:56 -340.490960 13.0158 BFGS: 284 09:12:56 -340.890485 13.2373 BFGS: 285 09:12:56 -341.290743 13.3851 BFGS: 286 09:12:57 -341.691581 13.5999 BFGS: 287 09:12:57 -342.093554 13.7421 BFGS: 288 09:12:57 -342.496064 13.9543 BFGS: 289 09:12:57 -342.900164 14.0850 BFGS: 290 09:12:57 -343.304438 14.3009 BFGS: 291 09:12:57 -343.710020 14.4235 BFGS: 292 09:12:57 -344.116938 14.6383 BFGS: 293 09:12:57 -344.525090 14.7606 BFGS: 294 09:12:57 -344.934911 14.9662 BFGS: 295 09:12:57 -345.346872 15.0981 BFGS: 296 09:12:57 -345.759417 15.2929 BFGS: 297 09:12:57 -346.173223 15.4568 BFGS: 298 09:12:57 -346.589901 15.6286 BFGS: 299 09:12:57 -347.013303 15.7775 BFGS: 300 09:12:57 -347.447669 15.9375 BFGS: 301 09:12:58 -347.898069 16.0706 BFGS: 302 09:12:58 -348.369768 16.2271 BFGS: 303 09:12:58 -348.870505 16.3323 BFGS: 304 09:12:58 -349.409747 16.4890 BFGS: 305 09:12:58 -350.000929 16.5470 BFGS: 306 09:12:58 -350.659764 16.7251 BFGS: 307 09:12:58 -351.408913 16.6679 BFGS: 308 09:12:58 -352.270727 16.9847 BFGS: 309 09:12:58 -353.266588 16.4771 BFGS: 310 09:12:58 -354.424067 18.5955 BFGS: 311 09:12:58 -355.569397 20.2304 BFGS: 312 09:12:58 -356.689885 21.7791 BFGS: 313 09:12:58 -357.768011 23.2275 BFGS: 314 09:12:58 -358.800439 24.5667 BFGS: 315 09:12:59 -359.794811 25.7823 BFGS: 316 09:12:59 -360.758622 26.8987 BFGS: 317 09:12:59 -361.699580 27.9095 BFGS: 318 09:12:59 -362.625118 28.8361 BFGS: 319 09:12:59 -363.540220 29.6759 BFGS: 320 09:12:59 -364.448948 30.4513 BFGS: 321 09:12:59 -365.353512 31.1551 BFGS: 322 09:12:59 -366.256810 31.7978 BFGS: 323 09:12:59 -367.160213 32.3784 BFGS: 324 09:12:59 -368.064176 32.8899 BFGS: 325 09:12:59 -368.969610 33.3368 BFGS: 326 09:12:59 -369.877355 33.7093 BFGS: 327 09:12:59 -370.787310 34.0145 BFGS: 328 09:12:59 -371.699693 34.2371 BFGS: 329 09:13:00 -372.614682 34.3838 BFGS: 330 09:13:00 -373.532315 34.4364 BFGS: 331 09:13:00 -374.452783 34.4056 BFGS: 332 09:13:00 -375.377329 34.2750 BFGS: 333 09:13:00 -376.305800 34.0571 BFGS: 334 09:13:00 -377.241275 34.0447 BFGS: 335 09:13:00 -378.184836 34.4853 BFGS: 336 09:13:00 -379.142764 34.8093 BFGS: 337 09:13:00 -380.120507 35.0676 BFGS: 338 09:13:00 -381.129165 35.2195 BFGS: 339 09:13:00 -382.095744 35.3090 BFGS: 340 09:13:00 -383.019735 35.2905 BFGS: 341 09:13:00 -383.877656 35.2717 BFGS: 342 09:13:01 -384.737770 35.1521 BFGS: 343 09:13:01 -385.554367 35.0675 BFGS: 344 09:13:01 -386.379481 34.9217 BFGS: 345 09:13:01 -387.187382 34.7878 BFGS: 346 09:13:01 -387.995463 34.6340 BFGS: 347 09:13:01 -388.800574 34.4844 BFGS: 348 09:13:01 -389.606756 34.3314 BFGS: 349 09:13:01 -390.412848 34.1773 BFGS: 350 09:13:01 -391.218221 34.0104 BFGS: 351 09:13:01 -392.024032 33.8512 BFGS: 352 09:13:01 -392.831513 33.6866 BFGS: 353 09:13:01 -393.642608 33.5231 BFGS: 354 09:13:01 -394.450912 33.6602 BFGS: 355 09:13:02 -395.270416 34.5280 BFGS: 356 09:13:02 -396.093337 35.5429 BFGS: 357 09:13:02 -396.929114 36.7035 BFGS: 358 09:13:02 -397.774853 38.0262 BFGS: 359 09:13:02 -398.636151 39.5077 BFGS: 360 09:13:02 -399.515445 41.1711 BFGS: 361 09:13:02 -400.421101 42.9868 BFGS: 362 09:13:02 -401.363178 44.9897 BFGS: 363 09:13:02 -402.357333 47.1160 BFGS: 364 09:13:02 -403.420073 49.4033 BFGS: 365 09:13:02 -404.589885 51.6997 BFGS: 366 09:13:02 -405.898033 54.0602 BFGS: 367 09:13:03 -407.441202 56.0702 BFGS: 368 09:13:03 -409.328550 57.7766 BFGS: 369 09:13:03 -411.931022 57.1660 BFGS: 370 09:13:03 -413.690968 55.0282 BFGS: 371 09:13:03 -414.993237 49.9814 BFGS: 372 09:13:03 -416.217133 44.9013 BFGS: 373 09:13:03 -417.254584 37.8737 BFGS: 374 09:13:03 -418.082066 33.4999 BFGS: 375 09:13:03 -418.886167 29.5831 BFGS: 376 09:13:03 -419.687541 26.4066 BFGS: 377 09:13:03 -420.473820 23.8771 BFGS: 378 09:13:03 -421.215152 22.1464 BFGS: 379 09:13:03 -421.917900 21.3607 BFGS: 380 09:13:04 -422.625119 21.4475 BFGS: 381 09:13:04 -423.513112 22.3865 BFGS: 382 09:13:04 -424.911435 23.6746 BFGS: 383 09:13:04 -426.166080 24.2746 BFGS: 384 09:13:04 -427.452824 24.2830 BFGS: 385 09:13:04 -428.805879 24.1051 BFGS: 386 09:13:04 -430.212785 23.6086 BFGS: 387 09:13:04 -431.689780 23.0483 BFGS: 388 09:13:04 -433.209056 22.2335 BFGS: 389 09:13:04 -434.791813 21.3894 BFGS: 390 09:13:04 -436.404984 20.2950 BFGS: 391 09:13:04 -438.077827 19.1899 BFGS: 392 09:13:05 -439.767517 17.8234 BFGS: 393 09:13:05 -441.509611 16.4361 BFGS: 394 09:13:05 -443.081111 14.9171 BFGS: 395 09:13:05 -444.445945 13.6099 BFGS: 396 09:13:05 -445.676519 12.2167 BFGS: 397 09:13:05 -446.747156 11.0174 BFGS: 398 09:13:05 -447.701994 9.7771 BFGS: 399 09:13:05 -448.520726 8.7818 BFGS: 400 09:13:05 -449.232971 8.3954 BFGS: 401 09:13:05 -449.820019 8.3619 BFGS: 402 09:13:05 -450.303305 7.8463 BFGS: 403 09:13:05 -450.663313 7.3962 BFGS: 404 09:13:05 -450.912039 7.0390 BFGS: 405 09:13:06 -451.065134 7.5534 BFGS: 406 09:13:06 -451.164688 7.0909 BFGS: 407 09:13:06 -451.393478 7.1090 BFGS: 408 09:13:06 -451.591362 7.0649 BFGS: 409 09:13:06 -451.767708 6.7793 BFGS: 410 09:13:06 -451.913439 6.3563 BFGS: 411 09:13:06 -452.025622 6.0557 BFGS: 412 09:13:06 -452.101615 6.4120 BFGS: 413 09:13:06 -452.143906 6.8685 BFGS: 414 09:13:06 -452.170144 7.1191 BFGS: 415 09:13:06 -452.247673 7.8133 BFGS: 416 09:13:06 -452.325926 8.2921 BFGS: 417 09:13:06 -452.461675 8.7723 BFGS: 418 09:13:07 -452.634860 9.1233 BFGS: 419 09:13:07 -452.847003 9.4558 BFGS: 420 09:13:07 -453.092822 9.7923 BFGS: 421 09:13:07 -453.367207 9.9376 BFGS: 422 09:13:07 -453.664108 9.8965 BFGS: 423 09:13:07 -453.978187 9.7266 BFGS: 424 09:13:07 -454.304465 9.5619 BFGS: 425 09:13:07 -454.637613 9.3700 BFGS: 426 09:13:07 -454.972649 9.1064 BFGS: 427 09:13:07 -455.305041 8.7770 BFGS: 428 09:13:07 -455.630413 8.3880 BFGS: 429 09:13:07 -455.945369 7.9518 BFGS: 430 09:13:07 -456.246712 7.4739 BFGS: 431 09:13:08 -456.532341 6.9669 BFGS: 432 09:13:08 -456.799808 6.4385 BFGS: 433 09:13:08 -457.046023 5.9138 BFGS: 434 09:13:08 -457.269181 5.3948 BFGS: 435 09:13:08 -457.467813 4.9189 BFGS: 436 09:13:08 -457.638901 4.5210 BFGS: 437 09:13:08 -457.780375 4.2438 BFGS: 438 09:13:08 -457.889734 4.1569 BFGS: 439 09:13:08 -457.962143 4.3581 BFGS: 440 09:13:08 -457.985234 4.5286 BFGS: 441 09:13:08 -458.019993 4.8432 BFGS: 442 09:13:08 -458.033418 4.9337 BFGS: 443 09:13:08 -458.038358 4.8723 BFGS: 444 09:13:09 -458.040417 4.7891 BFGS: 445 09:13:09 -458.041286 4.7198 BFGS: 446 09:13:09 -458.041601 4.6954 BFGS: 447 09:13:09 -458.041790 4.6733 BFGS: 448 09:13:09 -458.041859 4.6733 BFGS: 449 09:13:09 -458.042195 4.6756 BFGS: 450 09:13:09 -458.042682 4.6789 BFGS: 451 09:13:09 -458.043938 4.6772 BFGS: 452 09:13:09 -458.046735 4.6646 BFGS: 453 09:13:09 -458.053777 4.6278 BFGS: 454 09:13:09 -458.071235 4.5532 BFGS: 455 09:13:09 -458.115674 4.4233 BFGS: 456 09:13:09 -458.228543 5.0239 BFGS: 457 09:13:10 -458.514058 6.8501 BFGS: 458 09:13:10 -458.959869 8.3518 BFGS: 459 09:13:10 -459.419080 9.3361 BFGS: 460 09:13:10 -459.869647 10.0908 BFGS: 461 09:13:10 -460.309946 10.7460 BFGS: 462 09:13:10 -460.738714 11.3260 BFGS: 463 09:13:10 -461.161842 11.8379 BFGS: 464 09:13:10 -461.582273 12.2465 BFGS: 465 09:13:10 -462.016452 12.5668 BFGS: 466 09:13:10 -462.460220 12.7649 BFGS: 467 09:13:10 -462.922452 12.7942 BFGS: 468 09:13:10 -463.371169 13.8172 BFGS: 469 09:13:10 -463.777648 15.2788 BFGS: 470 09:13:11 -464.164458 16.4439 BFGS: 471 09:13:11 -464.531542 17.4809 BFGS: 472 09:13:11 -464.895550 18.3374 BFGS: 473 09:13:11 -465.256608 19.0889 BFGS: 474 09:13:11 -465.620108 19.7587 BFGS: 475 09:13:11 -465.988066 20.3628 BFGS: 476 09:13:11 -466.365972 20.9117 BFGS: 477 09:13:11 -466.749230 21.4361 BFGS: 478 09:13:11 -467.153936 21.8824 BFGS: 479 09:13:11 -467.567887 22.3180 BFGS: 480 09:13:11 -468.008818 22.6933 BFGS: 481 09:13:11 -468.463036 23.0471 BFGS: 482 09:13:12 -468.939446 23.4605 BFGS: 483 09:13:12 -469.434220 23.6624 BFGS: 484 09:13:12 -469.965233 24.0911 BFGS: 485 09:13:12 -470.503734 24.0792 BFGS: 486 09:13:12 -471.092785 24.7047 BFGS: 487 09:13:12 -471.684363 24.2619 BFGS: 488 09:13:12 -472.316053 25.2251 BFGS: 489 09:13:12 -472.971731 24.6424 BFGS: 490 09:13:12 -473.649596 25.2774 BFGS: 491 09:13:12 -474.381929 24.8375 BFGS: 492 09:13:12 -475.107237 25.1632 BFGS: 493 09:13:12 -475.904952 24.8138 BFGS: 494 09:13:13 -476.693163 24.8361 BFGS: 495 09:13:13 -477.571550 24.3846 BFGS: 496 09:13:13 -478.428166 24.2346 BFGS: 497 09:13:13 -479.360250 23.5258 BFGS: 498 09:13:13 -480.272546 23.2894 BFGS: 499 09:13:13 -481.253203 22.1509 BFGS: 500 09:13:13 -482.220497 22.0528 BFGS: 501 09:13:13 -483.251986 19.9254 BFGS: 502 09:13:13 -484.245426 20.4459 BFGS: 503 09:13:13 -485.291932 17.3527 BFGS: 504 09:13:13 -486.288957 17.3846 BFGS: 505 09:13:13 -487.333930 14.0283 BFGS: 506 09:13:14 -488.314975 12.5855 BFGS: 507 09:13:14 -489.367333 8.2514 BFGS: 508 09:13:14 -489.818439 5.6525 BFGS: 509 09:13:14 -489.970678 5.8797 BFGS: 510 09:13:14 -490.100789 6.3687 BFGS: 511 09:13:14 -490.200852 5.9555 BFGS: 512 09:13:14 -490.293388 5.9578 BFGS: 513 09:13:14 -490.364812 5.2937 BFGS: 514 09:13:14 -490.425206 5.4246 BFGS: 515 09:13:14 -490.461073 4.6948 BFGS: 516 09:13:14 -490.476677 5.2529 BFGS: 517 09:13:15 -490.486423 5.1300 BFGS: 518 09:13:15 -490.497658 5.6343 BFGS: 519 09:13:15 -490.503560 5.8336 BFGS: 520 09:13:15 -490.507497 6.0560 BFGS: 521 09:13:15 -490.509586 6.1367 BFGS: 522 09:13:15 -490.511451 6.2161 BFGS: 523 09:13:15 -490.512613 6.2230 BFGS: 524 09:13:15 -490.513523 6.1976 BFGS: 525 09:13:15 -490.513877 6.1715 BFGS: 526 09:13:15 -490.514052 6.1517 BFGS: 527 09:13:15 -490.514112 6.1448 BFGS: 528 09:13:15 -490.514180 6.1364 BFGS: 529 09:13:16 -490.514224 6.1334 BFGS: 530 09:13:16 -490.514476 6.1233 BFGS: 531 09:13:16 -490.515001 6.1107 BFGS: 532 09:13:16 -490.516507 6.0882 BFGS: 533 09:13:16 -490.520304 6.0522 BFGS: 534 09:13:16 -490.530321 5.9905 BFGS: 535 09:13:16 -490.556155 5.8834 BFGS: 536 09:13:16 -490.622582 5.6904 BFGS: 537 09:13:16 -490.780359 5.3565 BFGS: 538 09:13:16 -491.167566 6.0935 BFGS: 539 09:13:16 -491.934169 7.7236 BFGS: 540 09:13:16 -492.566934 8.3833 BFGS: 541 09:13:17 -493.033366 8.5809 BFGS: 542 09:13:17 -493.456395 8.6037 BFGS: 543 09:13:17 -493.858884 8.5224 BFGS: 544 09:13:17 -494.246467 8.3621 BFGS: 545 09:13:17 -494.620592 8.1475 BFGS: 546 09:13:17 -494.982400 7.8826 BFGS: 547 09:13:17 -495.334808 7.5679 BFGS: 548 09:13:17 -495.676559 7.2097 BFGS: 549 09:13:17 -496.001732 6.8233 BFGS: 550 09:13:17 -496.312137 6.4225 BFGS: 551 09:13:17 -496.608056 5.9678 BFGS: 552 09:13:17 -496.885892 5.4972 BFGS: 553 09:13:18 -497.146430 5.0006 BFGS: 554 09:13:18 -497.387891 4.5716 BFGS: 555 09:13:18 -497.613976 4.0137 BFGS: 556 09:13:18 -497.820335 3.4694 BFGS: 557 09:13:18 -498.008014 2.9363 BFGS: 558 09:13:18 -498.177772 2.3798 BFGS: 559 09:13:18 -498.330370 1.8313 BFGS: 560 09:13:18 -498.465546 1.2849 BFGS: 561 09:13:18 -498.586691 0.7932 BFGS: 562 09:13:18 -498.696536 0.7465 BFGS: 563 09:13:18 -498.797214 0.7214 BFGS: 564 09:13:18 -498.891565 0.8526 BFGS: 565 09:13:19 -498.983754 1.4017 BFGS: 566 09:13:19 -499.076939 1.9992 BFGS: 567 09:13:19 -499.166588 2.6139 BFGS: 568 09:13:19 -499.256319 3.2082 BFGS: 569 09:13:19 -499.344811 3.8339 BFGS: 570 09:13:19 -499.434852 4.4343 BFGS: 571 09:13:19 -499.524881 4.9912 BFGS: 572 09:13:19 -499.619901 5.4812 BFGS: 573 09:13:19 -499.722279 5.8521 BFGS: 574 09:13:19 -499.838201 6.1498 BFGS: 575 09:13:19 -499.970455 6.3964 BFGS: 576 09:13:20 -500.127323 6.5969 BFGS: 577 09:13:20 -500.312699 6.7831 BFGS: 578 09:13:20 -500.532919 6.9881 BFGS: 579 09:13:20 -500.792876 7.2032 BFGS: 580 09:13:20 -501.084174 7.4551 BFGS: 581 09:13:20 -501.421188 7.5989 BFGS: 582 09:13:20 -501.807993 7.6381 BFGS: 583 09:13:20 -502.225459 7.5253 BFGS: 584 09:13:20 -502.646890 7.2708 BFGS: 585 09:13:20 -503.089767 7.2463 BFGS: 586 09:13:20 -503.565640 8.0123 BFGS: 587 09:13:20 -504.082424 8.7610 BFGS: 588 09:13:21 -504.653054 9.5120 BFGS: 589 09:13:21 -505.284170 10.2586 BFGS: 590 09:13:21 -505.992394 11.0007 BFGS: 591 09:13:21 -506.785323 11.7200 BFGS: 592 09:13:21 -507.714869 12.4041 BFGS: 593 09:13:21 -508.801588 12.9998 BFGS: 594 09:13:21 -510.285723 13.4359 BFGS: 595 09:13:21 -511.818680 13.0642 BFGS: 596 09:13:21 -513.019198 11.2887 BFGS: 597 09:13:21 -514.039109 8.7811 BFGS: 598 09:13:21 -514.433741 7.8313 BFGS: 599 09:13:22 -514.954917 6.3034 BFGS: 600 09:13:22 -515.273354 4.9784 BFGS: 601 09:13:22 -515.511829 2.9568 BFGS: 602 09:13:22 -515.623355 1.4403 BFGS: 603 09:13:22 -515.654156 1.6254 BFGS: 604 09:13:22 -515.665255 1.3323 BFGS: 605 09:13:22 -515.670169 0.8399 BFGS: 606 09:13:22 -515.673934 0.1299 BFGS: 607 09:13:22 -515.674345 0.0715 BFGS: 608 09:13:22 -515.674577 0.0650 BFGS: 609 09:13:22 -515.674620 0.0137 BFGS: 610 09:13:22 -515.674622 0.0031 BFGS: 611 09:13:23 -515.674622 0.0019 BFGS: 612 09:13:23 -515.674622 0.0006 BFGS: 613 09:13:23 -515.674622 0.0002 BFGS: 614 09:13:23 -515.674622 0.0001 BFGS: 615 09:13:23 -515.674622 0.0000 BFGS: 616 09:13:23 -515.674622 0.0000 BFGS: 617 09:13:23 -515.674622 0.0000 BFGS: 618 09:13:23 -515.674622 0.0000 BFGS: 619 09:13:23 -515.674622 0.0000 BFGS: 620 09:13:23 -515.674622 0.0000 BFGS: 621 09:13:24 -515.674622 0.0000 Minimization converged after 621 steps. Maximum force component: 3.639079161613297e-09 eV/Angstrom Maximum stress component: 4.919717663810369e-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] [4.66718854e-03 6.67891145e-01 0.00000000e+00] [9.95332811e-01 3.32108855e-01 0.00000000e+00] [4.95332811e-01 1.67891145e-01 5.00000000e-01] [5.04667189e-01 8.32108855e-01 5.00000000e-01] [6.82632784e-50 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.04962253e-01 7.05287980e-01 8.02760015e-35] [4.95037747e-01 2.94712020e-01 1.03566816e-34] [9.95037747e-01 2.05287980e-01 5.00000000e-01] [4.96225322e-03 7.94712020e-01 5.00000000e-01] [1.09361584e-01 8.33833309e-01 4.86543538e-35] [8.90638416e-01 1.66166691e-01 0.00000000e+00] [3.90638416e-01 3.33833309e-01 5.00000000e-01] [6.09361584e-01 6.66166691e-01 5.00000000e-01] [6.55627056e-03 8.31664244e-01 2.52918043e-01] [9.93443729e-01 1.68335756e-01 2.52918043e-01] [4.93443729e-01 3.31664244e-01 2.47081957e-01] [5.06556271e-01 6.68335756e-01 2.47081957e-01] [9.93443729e-01 1.68335756e-01 7.47081957e-01] [6.55627056e-03 8.31664244e-01 7.47081957e-01] [5.06556271e-01 6.68335756e-01 7.52918043e-01] [4.93443729e-01 3.31664244e-01 7.52918043e-01]] cellpar = Cell([[2.8190714489178816, 1.5742873854922027e-34, 0.0], [2.9359164693349047e-34, 8.672733715379378, 0.0], [0.0, 0.0, 2.1806947503645615]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.35622324e-09 -3.63907916e-09 3.44052967e-30] [ 2.35622324e-09 3.63907916e-09 -1.72026483e-30] [ 2.35622324e-09 -3.63907916e-09 1.72026483e-30] [-2.35622324e-09 3.63907916e-09 -3.44052967e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.94209568e-09 1.17812795e-09 1.54823835e-29] [-2.94209568e-09 -1.17812795e-09 0.00000000e+00] [-2.94209568e-09 1.17812795e-09 0.00000000e+00] [ 2.94209568e-09 -1.17812795e-09 -1.37621187e-29] [-1.03827432e-09 -1.93843483e-09 0.00000000e+00] [ 1.03827432e-09 1.93843483e-09 0.00000000e+00] [ 1.03827432e-09 -1.93843483e-09 0.00000000e+00] [-1.03827432e-09 1.93843483e-09 0.00000000e+00] [ 4.23784062e-10 1.16943922e-09 -1.90873779e-09] [-4.23784062e-10 -1.16943922e-09 -1.90873779e-09] [-4.23784062e-10 1.16943922e-09 1.90873779e-09] [ 4.23784062e-10 -1.16943922e-09 1.90873779e-09] [-4.23784062e-10 -1.16943922e-09 1.90873779e-09] [ 4.23784062e-10 1.16943922e-09 1.90873779e-09] [ 4.23784062e-10 -1.16943922e-09 -1.90873779e-09] [-4.23784062e-10 1.16943922e-09 -1.90873779e-09]] stress = [-4.91971766e-10 -1.54404016e-10 -3.04501908e-10 0.00000000e+00 0.00000000e+00 -2.06499171e-30] energy per atom = -21.486442602361517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0