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 12:57:44 -116.267818 7.760526 BFGS: 1 12:57:45 -120.389438 7.975303 BFGS: 2 12:57:45 -124.344169 7.646926 BFGS: 3 12:57:45 -127.910453 7.720690 BFGS: 4 12:57:46 -130.721309 7.734582 BFGS: 5 12:57:46 -133.109770 7.702946 BFGS: 6 12:57:47 -135.206650 7.640020 BFGS: 7 12:57:47 -137.077502 7.542070 BFGS: 8 12:57:47 -138.769070 7.422388 BFGS: 9 12:57:48 -140.316631 7.287943 BFGS: 10 12:57:48 -141.750454 7.142039 BFGS: 11 12:57:48 -143.091855 6.987780 BFGS: 12 12:57:49 -144.358128 6.825659 BFGS: 13 12:57:49 -145.559374 6.657275 BFGS: 14 12:57:49 -146.706070 6.482743 BFGS: 15 12:57:50 -147.805494 6.303430 BFGS: 16 12:57:50 -148.865917 6.117993 BFGS: 17 12:57:50 -149.892589 5.928579 BFGS: 18 12:57:51 -150.878186 5.736641 BFGS: 19 12:57:51 -151.809799 5.547743 BFGS: 20 12:57:51 -152.700431 5.362955 BFGS: 21 12:57:52 -153.548183 5.178090 BFGS: 22 12:57:52 -154.358952 5.105922 BFGS: 23 12:57:53 -155.133038 5.046421 BFGS: 24 12:57:53 -155.874293 4.982268 BFGS: 25 12:57:53 -156.583072 4.900458 BFGS: 26 12:57:54 -157.261850 4.809971 BFGS: 27 12:57:54 -157.911809 4.703674 BFGS: 28 12:57:55 -158.532805 4.585641 BFGS: 29 12:57:55 -159.125312 4.459722 BFGS: 30 12:57:56 -159.690975 4.325437 BFGS: 31 12:57:56 -160.227563 4.170633 BFGS: 32 12:57:56 -160.737885 4.002122 BFGS: 33 12:57:57 -161.220089 3.825067 BFGS: 34 12:57:57 -161.676192 3.636730 BFGS: 35 12:57:58 -162.103950 3.439418 BFGS: 36 12:57:58 -162.504875 3.234920 BFGS: 37 12:57:58 -162.878273 3.025160 BFGS: 38 12:57:59 -163.225401 2.812262 BFGS: 39 12:57:59 -163.546340 2.592559 BFGS: 40 12:57:59 -163.843430 2.370387 BFGS: 41 12:58:00 -164.116336 2.154970 BFGS: 42 12:58:00 -164.369027 1.935734 BFGS: 43 12:58:01 -164.601037 1.765183 BFGS: 44 12:58:01 -164.817290 1.618094 BFGS: 45 12:58:02 -165.022202 1.488443 BFGS: 46 12:58:02 -165.219141 1.358669 BFGS: 47 12:58:02 -165.411140 1.245986 BFGS: 48 12:58:03 -165.602728 1.141281 BFGS: 49 12:58:03 -165.797184 1.320161 BFGS: 50 12:58:04 -165.996188 1.630791 BFGS: 51 12:58:04 -166.199627 1.936831 BFGS: 52 12:58:04 -166.360144 2.265082 BFGS: 53 12:58:05 -167.046495 2.222631 BFGS: 54 12:58:05 -167.910499 2.285149 BFGS: 55 12:58:06 -169.184019 3.211404 BFGS: 56 12:58:06 -170.846561 4.442004 BFGS: 57 12:58:06 -173.087844 6.302012 BFGS: 58 12:58:07 -176.253413 9.266483 BFGS: 59 12:58:07 -181.094499 14.423206 BFGS: 60 12:58:08 -188.344000 20.194200 BFGS: 61 12:58:08 -194.286029 9.746762 BFGS: 62 12:58:08 -194.971877 6.379790 BFGS: 63 12:58:09 -195.436669 6.504338 BFGS: 64 12:58:09 -195.824431 4.734960 BFGS: 65 12:58:10 -196.143868 3.935333 BFGS: 66 12:58:10 -196.433096 2.705879 BFGS: 67 12:58:11 -196.714920 1.733833 BFGS: 68 12:58:11 -197.002163 2.495714 BFGS: 69 12:58:11 -197.277892 4.583866 BFGS: 70 12:58:12 -197.532159 6.767695 BFGS: 71 12:58:12 -197.760173 8.566510 BFGS: 72 12:58:13 -197.975618 10.162448 BFGS: 73 12:58:13 -198.182312 11.413061 BFGS: 74 12:58:14 -198.395263 12.606448 BFGS: 75 12:58:14 -198.616748 13.585523 BFGS: 76 12:58:14 -198.855430 14.520722 BFGS: 77 12:58:15 -199.109886 15.353472 BFGS: 78 12:58:15 -199.380907 16.154300 BFGS: 79 12:58:16 -199.664800 16.918939 BFGS: 80 12:58:16 -199.956320 17.675256 BFGS: 81 12:58:17 -200.249865 18.440808 BFGS: 82 12:58:17 -200.544267 19.192108 BFGS: 83 12:58:18 -200.838090 19.917764 BFGS: 84 12:58:18 -201.130781 20.624852 BFGS: 85 12:58:19 -201.420709 21.286750 BFGS: 86 12:58:19 -201.707514 21.897367 BFGS: 87 12:58:20 -201.992420 22.458509 BFGS: 88 12:58:20 -202.274894 22.954723 BFGS: 89 12:58:20 -202.556841 23.395199 BFGS: 90 12:58:21 -202.838094 23.755551 BFGS: 91 12:58:21 -203.119818 24.026728 BFGS: 92 12:58:22 -203.403553 24.193348 BFGS: 93 12:58:22 -203.694507 24.279688 BFGS: 94 12:58:23 -203.993083 24.262532 BFGS: 95 12:58:23 -204.304615 24.124491 BFGS: 96 12:58:24 -204.630101 23.849358 BFGS: 97 12:58:24 -204.979886 23.407591 BFGS: 98 12:58:25 -205.362519 22.767967 BFGS: 99 12:58:25 -205.795742 21.880372 BFGS: 100 12:58:26 -206.296170 20.710763 BFGS: 101 12:58:26 -206.863901 19.278655 BFGS: 102 12:58:26 -207.516651 17.644638 BFGS: 103 12:58:27 -208.282604 15.830978 BFGS: 104 12:58:27 -209.160464 14.034373 BFGS: 105 12:58:28 -210.161943 12.244954 BFGS: 106 12:58:28 -211.231495 10.738837 BFGS: 107 12:58:29 -212.340370 9.173745 BFGS: 108 12:58:29 -213.471798 8.363977 BFGS: 109 12:58:30 -214.603910 7.922184 BFGS: 110 12:58:30 -215.737121 7.756453 BFGS: 111 12:58:31 -216.851240 8.053981 BFGS: 112 12:58:31 -217.902488 8.355982 BFGS: 113 12:58:32 -218.910261 8.614684 BFGS: 114 12:58:32 -219.884539 8.845447 BFGS: 115 12:58:33 -220.832318 9.055437 BFGS: 116 12:58:33 -221.759080 9.252240 BFGS: 117 12:58:34 -222.669046 9.432579 BFGS: 118 12:58:34 -223.565051 9.602718 BFGS: 119 12:58:35 -224.449756 9.766458 BFGS: 120 12:58:35 -225.325835 9.924476 BFGS: 121 12:58:36 -226.193982 10.071841 BFGS: 122 12:58:36 -227.055803 10.214377 BFGS: 123 12:58:37 -227.912548 10.359442 BFGS: 124 12:58:37 -228.765683 10.501864 BFGS: 125 12:58:38 -229.616046 10.642702 BFGS: 126 12:58:39 -230.469610 10.782053 BFGS: 127 12:58:39 -231.302837 10.909179 BFGS: 128 12:58:40 -232.113826 11.021440 BFGS: 129 12:58:40 -232.905925 11.121840 BFGS: 130 12:58:41 -233.666515 11.229809 BFGS: 131 12:58:41 -234.448796 11.329279 BFGS: 132 12:58:42 -235.237347 11.430807 BFGS: 133 12:58:42 -236.028361 11.538314 BFGS: 134 12:58:43 -236.819958 11.650374 BFGS: 135 12:58:43 -237.614650 11.769782 BFGS: 136 12:58:44 -238.416098 11.908568 BFGS: 137 12:58:45 -239.228437 12.049548 BFGS: 138 12:58:45 -240.053136 12.217999 BFGS: 139 12:58:46 -240.895900 12.396633 BFGS: 140 12:58:46 -241.758144 12.588528 BFGS: 141 12:58:47 -242.644659 12.802727 BFGS: 142 12:58:47 -243.562162 13.050925 BFGS: 143 12:58:48 -244.519888 13.322084 BFGS: 144 12:58:49 -245.529085 13.634366 BFGS: 145 12:58:49 -246.601730 13.986196 BFGS: 146 12:58:50 -247.754639 14.369555 BFGS: 147 12:58:50 -249.009866 14.797981 BFGS: 148 12:58:51 -250.394013 15.271408 BFGS: 149 12:58:52 -251.936547 15.784878 BFGS: 150 12:58:52 -253.666603 16.320351 BFGS: 151 12:58:53 -255.606728 16.845070 BFGS: 152 12:58:53 -257.758025 17.293567 BFGS: 153 12:58:54 -260.070512 17.545321 BFGS: 154 12:58:54 -262.353425 17.398652 BFGS: 155 12:58:55 -264.146847 16.826429 BFGS: 156 12:58:56 -265.360334 16.325122 BFGS: 157 12:58:56 -266.356416 16.020241 BFGS: 158 12:58:57 -267.284984 15.827543 BFGS: 159 12:58:57 -268.190635 15.701692 BFGS: 160 12:58:58 -269.086197 15.610397 BFGS: 161 12:58:59 -269.978151 15.544383 BFGS: 162 12:58:59 -270.867850 15.491361 BFGS: 163 12:59:00 -271.757266 15.449236 BFGS: 164 12:59:01 -272.645373 15.408542 BFGS: 165 12:59:01 -273.533797 15.376014 BFGS: 166 12:59:02 -274.421302 15.343911 BFGS: 167 12:59:03 -275.308526 15.317462 BFGS: 168 12:59:03 -276.194126 15.286851 BFGS: 169 12:59:04 -277.077856 15.261560 BFGS: 170 12:59:05 -277.959230 15.230409 BFGS: 171 12:59:05 -278.838205 15.196734 BFGS: 172 12:59:06 -279.713289 15.153876 BFGS: 173 12:59:07 -280.584645 15.110219 BFGS: 174 12:59:07 -281.451039 15.060360 BFGS: 175 12:59:08 -282.312328 15.009198 BFGS: 176 12:59:09 -283.168290 14.955878 BFGS: 177 12:59:09 -284.018192 14.893806 BFGS: 178 12:59:10 -284.861992 14.828872 BFGS: 179 12:59:11 -285.698754 14.757489 BFGS: 180 12:59:11 -286.528688 14.674751 BFGS: 181 12:59:12 -287.351109 14.590541 BFGS: 182 12:59:12 -288.165026 14.494603 BFGS: 183 12:59:13 -288.970746 14.389070 BFGS: 184 12:59:14 -289.767701 14.288692 BFGS: 185 12:59:14 -290.555389 14.169909 BFGS: 186 12:59:15 -291.333462 14.045116 BFGS: 187 12:59:16 -292.102134 13.914101 BFGS: 188 12:59:16 -292.861133 13.796064 BFGS: 189 12:59:17 -293.609829 13.654794 BFGS: 190 12:59:18 -294.349085 13.500841 BFGS: 191 12:59:18 -295.077360 13.357985 BFGS: 192 12:59:19 -295.796105 13.195415 BFGS: 193 12:59:19 -296.504402 13.039028 BFGS: 194 12:59:20 -297.202620 12.866457 BFGS: 195 12:59:21 -297.889752 12.695364 BFGS: 196 12:59:21 -298.566695 12.511749 BFGS: 197 12:59:22 -299.232028 12.336110 BFGS: 198 12:59:23 -299.887787 12.143869 BFGS: 199 12:59:23 -300.532068 11.977108 BFGS: 200 12:59:24 -301.167854 11.777449 BFGS: 201 12:59:25 -301.792321 11.611503 BFGS: 202 12:59:25 -302.409831 11.410046 BFGS: 203 12:59:26 -303.015804 11.246479 BFGS: 204 12:59:27 -303.616659 11.029851 BFGS: 205 12:59:27 -304.206117 10.877413 BFGS: 206 12:59:28 -304.791705 10.664011 BFGS: 207 12:59:29 -305.367574 10.506463 BFGS: 208 12:59:29 -305.940284 10.318451 BFGS: 209 12:59:30 -306.506049 10.161667 BFGS: 210 12:59:31 -307.068356 9.975689 BFGS: 211 12:59:31 -307.625529 9.812919 BFGS: 212 12:59:32 -308.180042 9.643489 BFGS: 213 12:59:33 -308.731349 9.486952 BFGS: 214 12:59:34 -309.280961 9.321909 BFGS: 215 12:59:34 -309.828198 9.172205 BFGS: 216 12:59:35 -310.374811 9.007896 BFGS: 217 12:59:36 -310.921030 8.875584 BFGS: 218 12:59:36 -311.467172 8.718898 BFGS: 219 12:59:37 -312.013535 8.560730 BFGS: 220 12:59:38 -312.560196 8.407603 BFGS: 221 12:59:38 -313.107266 8.254367 BFGS: 222 12:59:39 -313.655253 8.156546 BFGS: 223 12:59:40 -314.203435 8.080968 BFGS: 224 12:59:41 -314.752567 8.010799 BFGS: 225 12:59:41 -315.302582 7.920962 BFGS: 226 12:59:42 -315.852738 7.838885 BFGS: 227 12:59:43 -316.403376 7.740210 BFGS: 228 12:59:43 -316.953938 7.646147 BFGS: 229 12:59:44 -317.503906 7.527272 BFGS: 230 12:59:45 -318.052323 7.423200 BFGS: 231 12:59:46 -318.599826 7.287806 BFGS: 232 12:59:46 -319.144571 7.183242 BFGS: 233 12:59:47 -319.687538 7.021538 BFGS: 234 12:59:48 -320.225919 6.919135 BFGS: 235 12:59:49 -320.761417 6.731996 BFGS: 236 12:59:49 -321.290740 6.639470 BFGS: 237 12:59:50 -321.816206 6.438407 BFGS: 238 12:59:51 -322.332914 6.353688 BFGS: 239 12:59:52 -322.843464 6.136311 BFGS: 240 12:59:52 -323.343555 6.286583 BFGS: 241 12:59:53 -323.835590 6.584588 BFGS: 242 12:59:54 -324.315740 6.890173 BFGS: 243 12:59:55 -324.785667 7.187290 BFGS: 244 12:59:56 -325.242769 7.491504 BFGS: 245 12:59:56 -325.688701 7.783813 BFGS: 246 12:59:57 -326.121331 8.087717 BFGS: 247 12:59:58 -326.543023 8.371773 BFGS: 248 12:59:59 -326.952328 8.661660 BFGS: 249 13:00:00 -327.352002 8.936418 BFGS: 250 13:00:00 -327.740606 9.218818 BFGS: 251 13:00:01 -328.122385 9.482599 BFGS: 252 13:00:02 -328.496361 9.747266 BFGS: 253 13:00:03 -328.867553 10.006619 BFGS: 254 13:00:04 -329.234160 10.261659 BFGS: 255 13:00:04 -329.601876 10.497002 BFGS: 256 13:00:05 -329.969865 10.734449 BFGS: 257 13:00:06 -330.343125 10.955929 BFGS: 258 13:00:07 -330.721670 11.177554 BFGS: 259 13:00:08 -331.105692 11.377273 BFGS: 260 13:00:08 -331.487731 11.559090 BFGS: 261 13:00:09 -331.867209 11.722989 BFGS: 262 13:00:10 -332.247349 11.864835 BFGS: 263 13:00:11 -332.627360 11.993638 BFGS: 264 13:00:11 -333.008961 12.104894 BFGS: 265 13:00:12 -333.391627 12.204345 BFGS: 266 13:00:13 -333.775716 12.276833 BFGS: 267 13:00:14 -334.161607 12.342515 BFGS: 268 13:00:15 -334.549734 12.388213 BFGS: 269 13:00:16 -334.939372 12.432747 BFGS: 270 13:00:17 -335.330848 12.450626 BFGS: 271 13:00:18 -335.723539 12.465173 BFGS: 272 13:00:19 -336.117903 12.461308 BFGS: 273 13:00:20 -336.512746 12.457832 BFGS: 274 13:00:21 -336.908802 12.438159 BFGS: 275 13:00:22 -337.305288 12.413342 BFGS: 276 13:00:23 -337.702608 12.381549 BFGS: 277 13:00:24 -338.099860 12.352706 BFGS: 278 13:00:25 -338.497046 12.301434 BFGS: 279 13:00:26 -338.895035 12.255128 BFGS: 280 13:00:27 -339.293091 12.480232 BFGS: 281 13:00:28 -339.692305 12.635610 BFGS: 282 13:00:29 -340.091645 12.869055 BFGS: 283 13:00:30 -340.490960 13.015818 BFGS: 284 13:00:31 -340.890485 13.237257 BFGS: 285 13:00:32 -341.290743 13.385119 BFGS: 286 13:00:33 -341.691581 13.599873 BFGS: 287 13:00:34 -342.093554 13.742058 BFGS: 288 13:00:35 -342.496064 13.954326 BFGS: 289 13:00:36 -342.900164 14.084970 BFGS: 290 13:00:37 -343.304438 14.300892 BFGS: 291 13:00:37 -343.710020 14.423491 BFGS: 292 13:00:38 -344.116938 14.638259 BFGS: 293 13:00:39 -344.525090 14.760635 BFGS: 294 13:00:40 -344.934911 14.966192 BFGS: 295 13:00:41 -345.346872 15.098147 BFGS: 296 13:00:42 -345.759417 15.292862 BFGS: 297 13:00:43 -346.173223 15.456840 BFGS: 298 13:00:44 -346.589901 15.628569 BFGS: 299 13:00:45 -347.013303 15.777500 BFGS: 300 13:00:46 -347.447669 15.937460 BFGS: 301 13:00:47 -347.898069 16.070645 BFGS: 302 13:00:48 -348.369768 16.227126 BFGS: 303 13:00:49 -348.870505 16.332278 BFGS: 304 13:00:50 -349.409747 16.488962 BFGS: 305 13:00:51 -350.000929 16.547020 BFGS: 306 13:00:52 -350.659764 16.725057 BFGS: 307 13:00:53 -351.408913 16.667913 BFGS: 308 13:00:54 -352.270727 16.984690 BFGS: 309 13:00:55 -353.266588 16.477091 BFGS: 310 13:00:56 -354.424067 18.595515 BFGS: 311 13:00:57 -355.569397 20.230369 BFGS: 312 13:00:58 -356.689885 21.779094 BFGS: 313 13:00:59 -357.768011 23.227464 BFGS: 314 13:01:00 -358.800439 24.566655 BFGS: 315 13:01:01 -359.794811 25.782343 BFGS: 316 13:01:02 -360.758622 26.898726 BFGS: 317 13:01:03 -361.699580 27.909476 BFGS: 318 13:01:04 -362.625118 28.836146 BFGS: 319 13:01:05 -363.540220 29.675927 BFGS: 320 13:01:06 -364.448948 30.451260 BFGS: 321 13:01:07 -365.353512 31.155081 BFGS: 322 13:01:08 -366.256810 31.797815 BFGS: 323 13:01:09 -367.160213 32.378354 BFGS: 324 13:01:10 -368.064176 32.889853 BFGS: 325 13:01:11 -368.969610 33.336802 BFGS: 326 13:01:12 -369.877355 33.709293 BFGS: 327 13:01:13 -370.787310 34.014490 BFGS: 328 13:01:14 -371.699693 34.237150 BFGS: 329 13:01:14 -372.614682 34.383758 BFGS: 330 13:01:15 -373.532315 34.436425 BFGS: 331 13:01:16 -374.452783 34.405577 BFGS: 332 13:01:17 -375.377329 34.274980 BFGS: 333 13:01:18 -376.305800 34.057146 BFGS: 334 13:01:19 -377.241275 34.044679 BFGS: 335 13:01:20 -378.184836 34.485309 BFGS: 336 13:01:21 -379.142764 34.809295 BFGS: 337 13:01:22 -380.120507 35.067581 BFGS: 338 13:01:22 -381.129165 35.219458 BFGS: 339 13:01:23 -382.095744 35.309038 BFGS: 340 13:01:24 -383.019735 35.290457 BFGS: 341 13:01:25 -383.877656 35.271726 BFGS: 342 13:01:26 -384.737770 35.152129 BFGS: 343 13:01:27 -385.554367 35.067508 BFGS: 344 13:01:28 -386.379481 34.921739 BFGS: 345 13:01:29 -387.187382 34.787807 BFGS: 346 13:01:30 -387.995463 34.633959 BFGS: 347 13:01:31 -388.800574 34.484444 BFGS: 348 13:01:31 -389.606756 34.331382 BFGS: 349 13:01:32 -390.412848 34.177322 BFGS: 350 13:01:33 -391.218221 34.010392 BFGS: 351 13:01:34 -392.024032 33.851192 BFGS: 352 13:01:35 -392.831513 33.686559 BFGS: 353 13:01:36 -393.642608 33.523130 BFGS: 354 13:01:37 -394.450912 33.660163 BFGS: 355 13:01:38 -395.270416 34.527962 BFGS: 356 13:01:39 -396.093337 35.542933 BFGS: 357 13:01:40 -396.929114 36.703470 BFGS: 358 13:01:41 -397.774853 38.026219 BFGS: 359 13:01:42 -398.636151 39.507663 BFGS: 360 13:01:43 -399.515445 41.171125 BFGS: 361 13:01:44 -400.421101 42.986761 BFGS: 362 13:01:45 -401.363178 44.989681 BFGS: 363 13:01:46 -402.357333 47.115993 BFGS: 364 13:01:46 -403.420073 49.403341 BFGS: 365 13:01:48 -404.589885 51.699691 BFGS: 366 13:01:48 -405.898033 54.060182 BFGS: 367 13:01:49 -407.441202 56.070196 BFGS: 368 13:01:50 -409.328550 57.776628 BFGS: 369 13:01:51 -411.931022 57.166020 BFGS: 370 13:01:52 -413.690968 55.028247 BFGS: 371 13:01:53 -414.993237 49.981352 BFGS: 372 13:01:54 -416.217133 44.901300 BFGS: 373 13:01:55 -417.254584 37.873656 BFGS: 374 13:01:56 -418.082066 33.499924 BFGS: 375 13:01:57 -418.886167 29.583115 BFGS: 376 13:01:58 -419.687541 26.406636 BFGS: 377 13:01:59 -420.473820 23.877061 BFGS: 378 13:02:00 -421.215152 22.146372 BFGS: 379 13:02:00 -421.917900 21.360692 BFGS: 380 13:02:01 -422.625119 21.447544 BFGS: 381 13:02:02 -423.513112 22.386528 BFGS: 382 13:02:03 -424.911435 23.674578 BFGS: 383 13:02:04 -426.166080 24.274614 BFGS: 384 13:02:05 -427.452824 24.283008 BFGS: 385 13:02:06 -428.805879 24.105122 BFGS: 386 13:02:07 -430.212785 23.608638 BFGS: 387 13:02:08 -431.689780 23.048266 BFGS: 388 13:02:09 -433.209056 22.233516 BFGS: 389 13:02:10 -434.791813 21.389354 BFGS: 390 13:02:11 -436.404984 20.295046 BFGS: 391 13:02:11 -438.077827 19.189875 BFGS: 392 13:02:12 -439.767517 17.823399 BFGS: 393 13:02:13 -441.509611 16.436133 BFGS: 394 13:02:14 -443.081111 14.917059 BFGS: 395 13:02:15 -444.445945 13.609875 BFGS: 396 13:02:16 -445.676519 12.216730 BFGS: 397 13:02:17 -446.747156 11.017409 BFGS: 398 13:02:18 -447.701994 9.777055 BFGS: 399 13:02:19 -448.520726 8.781802 BFGS: 400 13:02:20 -449.232971 8.395362 BFGS: 401 13:02:21 -449.820019 8.361895 BFGS: 402 13:02:22 -450.303305 7.846264 BFGS: 403 13:02:23 -450.663313 7.396160 BFGS: 404 13:02:24 -450.912039 7.038972 BFGS: 405 13:02:25 -451.065134 7.553407 BFGS: 406 13:02:26 -451.164688 7.090886 BFGS: 407 13:02:27 -451.393478 7.108975 BFGS: 408 13:02:28 -451.591362 7.064862 BFGS: 409 13:02:28 -451.767708 6.779257 BFGS: 410 13:02:29 -451.913439 6.356278 BFGS: 411 13:02:30 -452.025622 6.055734 BFGS: 412 13:02:31 -452.101615 6.412050 BFGS: 413 13:02:32 -452.143906 6.868536 BFGS: 414 13:02:33 -452.170144 7.119098 BFGS: 415 13:02:34 -452.247673 7.813305 BFGS: 416 13:02:35 -452.325926 8.292082 BFGS: 417 13:02:36 -452.461675 8.772318 BFGS: 418 13:02:37 -452.634860 9.123267 BFGS: 419 13:02:38 -452.847003 9.455800 BFGS: 420 13:02:39 -453.092822 9.792254 BFGS: 421 13:02:40 -453.367207 9.937551 BFGS: 422 13:02:42 -453.664108 9.896453 BFGS: 423 13:02:43 -453.978187 9.726581 BFGS: 424 13:02:44 -454.304465 9.561875 BFGS: 425 13:02:45 -454.637613 9.369980 BFGS: 426 13:02:46 -454.972649 9.106401 BFGS: 427 13:02:47 -455.305041 8.776960 BFGS: 428 13:02:48 -455.630413 8.387986 BFGS: 429 13:02:49 -455.945369 7.951764 BFGS: 430 13:02:50 -456.246712 7.473935 BFGS: 431 13:02:51 -456.532341 6.966911 BFGS: 432 13:02:52 -456.799808 6.438522 BFGS: 433 13:02:53 -457.046023 5.913763 BFGS: 434 13:02:54 -457.269181 5.394829 BFGS: 435 13:02:56 -457.467813 4.918873 BFGS: 436 13:02:57 -457.638901 4.521025 BFGS: 437 13:02:58 -457.780375 4.243811 BFGS: 438 13:02:59 -457.889734 4.156862 BFGS: 439 13:03:00 -457.962143 4.358072 BFGS: 440 13:03:01 -457.985234 4.528620 BFGS: 441 13:03:02 -458.019993 4.843228 BFGS: 442 13:03:03 -458.033418 4.933681 BFGS: 443 13:03:04 -458.038358 4.872343 BFGS: 444 13:03:05 -458.040417 4.789101 BFGS: 445 13:03:06 -458.041286 4.719848 BFGS: 446 13:03:07 -458.041601 4.695372 BFGS: 447 13:03:08 -458.041790 4.673260 BFGS: 448 13:03:09 -458.041859 4.673338 BFGS: 449 13:03:10 -458.042195 4.675647 BFGS: 450 13:03:11 -458.042682 4.678930 BFGS: 451 13:03:12 -458.043938 4.677175 BFGS: 452 13:03:13 -458.046735 4.664597 BFGS: 453 13:03:14 -458.053777 4.627825 BFGS: 454 13:03:15 -458.071235 4.553204 BFGS: 455 13:03:16 -458.115674 4.423258 BFGS: 456 13:03:17 -458.228543 5.023904 BFGS: 457 13:03:18 -458.514058 6.850072 BFGS: 458 13:03:19 -458.959869 8.351767 BFGS: 459 13:03:20 -459.419080 9.336121 BFGS: 460 13:03:21 -459.869647 10.090828 BFGS: 461 13:03:22 -460.309946 10.746012 BFGS: 462 13:03:23 -460.738714 11.326031 BFGS: 463 13:03:24 -461.161842 11.837884 BFGS: 464 13:03:25 -461.582273 12.246520 BFGS: 465 13:03:26 -462.016452 12.566839 BFGS: 466 13:03:27 -462.460220 12.764921 BFGS: 467 13:03:28 -462.922452 12.794152 BFGS: 468 13:03:29 -463.371169 13.817181 BFGS: 469 13:03:30 -463.777648 15.278845 BFGS: 470 13:03:31 -464.164458 16.443867 BFGS: 471 13:03:32 -464.531542 17.480922 BFGS: 472 13:03:33 -464.895550 18.337415 BFGS: 473 13:03:34 -465.256608 19.088932 BFGS: 474 13:03:35 -465.620108 19.758741 BFGS: 475 13:03:36 -465.988066 20.362808 BFGS: 476 13:03:37 -466.365972 20.911741 BFGS: 477 13:03:38 -466.749230 21.436055 BFGS: 478 13:03:39 -467.153936 21.882441 BFGS: 479 13:03:40 -467.567887 22.318047 BFGS: 480 13:03:41 -468.008818 22.693282 BFGS: 481 13:03:42 -468.463036 23.047130 BFGS: 482 13:03:43 -468.939446 23.460536 BFGS: 483 13:03:44 -469.434220 23.662389 BFGS: 484 13:03:45 -469.965233 24.091051 BFGS: 485 13:03:46 -470.503734 24.079157 BFGS: 486 13:03:47 -471.092785 24.704667 BFGS: 487 13:03:48 -471.684363 24.261863 BFGS: 488 13:03:49 -472.316053 25.225123 BFGS: 489 13:03:50 -472.971731 24.642413 BFGS: 490 13:03:51 -473.649596 25.277399 BFGS: 491 13:03:52 -474.381929 24.837507 BFGS: 492 13:03:53 -475.107237 25.163169 BFGS: 493 13:03:55 -475.904952 24.813812 BFGS: 494 13:03:56 -476.693163 24.836062 BFGS: 495 13:03:57 -477.571550 24.384621 BFGS: 496 13:03:58 -478.428166 24.234567 BFGS: 497 13:04:00 -479.360250 23.525788 BFGS: 498 13:04:01 -480.272546 23.289414 BFGS: 499 13:04:02 -481.253203 22.150925 BFGS: 500 13:04:03 -482.220497 22.052823 BFGS: 501 13:04:04 -483.251986 19.925424 BFGS: 502 13:04:06 -484.245426 20.445927 BFGS: 503 13:04:07 -485.291932 17.352684 BFGS: 504 13:04:08 -486.288957 17.384604 BFGS: 505 13:04:09 -487.333930 14.028329 BFGS: 506 13:04:10 -488.314975 12.585507 BFGS: 507 13:04:11 -489.367333 8.251419 BFGS: 508 13:04:13 -489.818439 5.652456 BFGS: 509 13:04:14 -489.970678 5.879745 BFGS: 510 13:04:15 -490.100789 6.368705 BFGS: 511 13:04:16 -490.200852 5.955487 BFGS: 512 13:04:18 -490.293388 5.957822 BFGS: 513 13:04:19 -490.364812 5.293674 BFGS: 514 13:04:20 -490.425206 5.424567 BFGS: 515 13:04:21 -490.461073 4.694832 BFGS: 516 13:04:22 -490.476677 5.252854 BFGS: 517 13:04:23 -490.486423 5.130011 BFGS: 518 13:04:24 -490.497658 5.634313 BFGS: 519 13:04:25 -490.503560 5.833617 BFGS: 520 13:04:27 -490.507497 6.055978 BFGS: 521 13:04:28 -490.509586 6.136725 BFGS: 522 13:04:29 -490.511451 6.216107 BFGS: 523 13:04:30 -490.512613 6.222964 BFGS: 524 13:04:31 -490.513523 6.197645 BFGS: 525 13:04:32 -490.513877 6.171523 BFGS: 526 13:04:34 -490.514052 6.151694 BFGS: 527 13:04:35 -490.514112 6.144826 BFGS: 528 13:04:36 -490.514180 6.136401 BFGS: 529 13:04:37 -490.514224 6.133370 BFGS: 530 13:04:38 -490.514476 6.123300 BFGS: 531 13:04:39 -490.515001 6.110666 BFGS: 532 13:04:40 -490.516507 6.088173 BFGS: 533 13:04:42 -490.520304 6.052216 BFGS: 534 13:04:43 -490.530321 5.990475 BFGS: 535 13:04:44 -490.556155 5.883443 BFGS: 536 13:04:45 -490.622582 5.690393 BFGS: 537 13:04:46 -490.780359 5.356457 BFGS: 538 13:04:47 -491.167566 6.093476 BFGS: 539 13:04:48 -491.934169 7.723615 BFGS: 540 13:04:50 -492.566934 8.383325 BFGS: 541 13:04:51 -493.033366 8.580913 BFGS: 542 13:04:52 -493.456395 8.603712 BFGS: 543 13:04:53 -493.858884 8.522413 BFGS: 544 13:04:54 -494.246467 8.362122 BFGS: 545 13:04:55 -494.620592 8.147536 BFGS: 546 13:04:56 -494.982400 7.882644 BFGS: 547 13:04:57 -495.334808 7.567912 BFGS: 548 13:04:58 -495.676559 7.209696 BFGS: 549 13:04:59 -496.001732 6.823338 BFGS: 550 13:05:00 -496.312137 6.422482 BFGS: 551 13:05:01 -496.608056 5.967778 BFGS: 552 13:05:02 -496.885892 5.497152 BFGS: 553 13:05:03 -497.146430 5.000648 BFGS: 554 13:05:04 -497.387891 4.571612 BFGS: 555 13:05:05 -497.613976 4.013728 BFGS: 556 13:05:07 -497.820335 3.469419 BFGS: 557 13:05:08 -498.008014 2.936281 BFGS: 558 13:05:09 -498.177772 2.379795 BFGS: 559 13:05:10 -498.330370 1.831327 BFGS: 560 13:05:11 -498.465546 1.284851 BFGS: 561 13:05:12 -498.586691 0.793244 BFGS: 562 13:05:13 -498.696536 0.746456 BFGS: 563 13:05:15 -498.797214 0.721399 BFGS: 564 13:05:16 -498.891565 0.852589 BFGS: 565 13:05:17 -498.983754 1.401732 BFGS: 566 13:05:18 -499.076939 1.999224 BFGS: 567 13:05:19 -499.166588 2.613888 BFGS: 568 13:05:20 -499.256319 3.208178 BFGS: 569 13:05:21 -499.344811 3.833858 BFGS: 570 13:05:22 -499.434852 4.434270 BFGS: 571 13:05:23 -499.524881 4.991213 BFGS: 572 13:05:24 -499.619901 5.481221 BFGS: 573 13:05:25 -499.722279 5.852143 BFGS: 574 13:05:26 -499.838201 6.149824 BFGS: 575 13:05:27 -499.970455 6.396425 BFGS: 576 13:05:28 -500.127323 6.596918 BFGS: 577 13:05:29 -500.312699 6.783135 BFGS: 578 13:05:30 -500.532919 6.988086 BFGS: 579 13:05:31 -500.792876 7.203220 BFGS: 580 13:05:32 -501.084174 7.455055 BFGS: 581 13:05:33 -501.421188 7.598911 BFGS: 582 13:05:34 -501.807993 7.638128 BFGS: 583 13:05:35 -502.225459 7.525275 BFGS: 584 13:05:36 -502.646890 7.270771 BFGS: 585 13:05:37 -503.089767 7.246325 BFGS: 586 13:05:38 -503.565640 8.012327 BFGS: 587 13:05:39 -504.082424 8.760994 BFGS: 588 13:05:40 -504.653054 9.512016 BFGS: 589 13:05:41 -505.284170 10.258603 BFGS: 590 13:05:42 -505.992394 11.000651 BFGS: 591 13:05:43 -506.785323 11.719991 BFGS: 592 13:05:44 -507.714869 12.404101 BFGS: 593 13:05:44 -508.801588 12.999789 BFGS: 594 13:05:45 -510.285723 13.435888 BFGS: 595 13:05:46 -511.818680 13.064247 BFGS: 596 13:05:47 -513.019198 11.288749 BFGS: 597 13:05:48 -514.039109 8.781097 BFGS: 598 13:05:49 -514.433741 7.831317 BFGS: 599 13:05:50 -514.954917 6.303415 BFGS: 600 13:05:51 -515.273354 4.978443 BFGS: 601 13:05:52 -515.511829 2.956815 BFGS: 602 13:05:53 -515.623355 1.440264 BFGS: 603 13:05:54 -515.654156 1.625370 BFGS: 604 13:05:55 -515.665255 1.332320 BFGS: 605 13:05:56 -515.670169 0.839892 BFGS: 606 13:05:57 -515.673934 0.129880 BFGS: 607 13:05:58 -515.674345 0.071471 BFGS: 608 13:05:58 -515.674577 0.064972 BFGS: 609 13:05:59 -515.674620 0.013727 BFGS: 610 13:06:00 -515.674622 0.003148 BFGS: 611 13:06:01 -515.674622 0.001936 BFGS: 612 13:06:02 -515.674622 0.000557 BFGS: 613 13:06:03 -515.674622 0.000185 BFGS: 614 13:06:04 -515.674622 0.000056 BFGS: 615 13:06:05 -515.674622 0.000011 BFGS: 616 13:06:06 -515.674622 0.000002 BFGS: 617 13:06:07 -515.674622 0.000000 BFGS: 618 13:06:08 -515.674622 0.000000 BFGS: 619 13:06:09 -515.674622 0.000000 BFGS: 620 13:06:10 -515.674622 0.000000 BFGS: 621 13:06:11 -515.674622 0.000000 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