element(s): ['Al', 'H'] AFLOW prototype label: AB3_oC48_63_ad_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y4', 'z4', '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: ['6.4616', '1.6953386', '1.0060976', '0.051318834', '0.71556475', '0.56448639', '0.29992095', '0.20798316', '0.69310352', '0.60116324', '0.94070871'] 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. ] [0.25 0.25 0. ] [0. 0.05131883 0.25 ] [0. 0.71556475 0.56448639] [0.29992095 0.20798316 0.25 ] [0.19310352 0.10116324 0.94070871]] spacegroup = 63 cell = [[6.4616, 0, 0], [0, 10.9546, 0], [0, 0, 6.501]] ========================================= Step Time Energy fmax BFGS: 0 13:07:07 -235.100698 7.409637 BFGS: 1 13:07:07 -240.426280 7.436186 BFGS: 2 13:07:08 -245.294248 7.453836 BFGS: 3 13:07:08 -249.733489 7.458682 BFGS: 4 13:07:09 -253.783694 7.455782 BFGS: 5 13:07:10 -257.483484 7.446675 BFGS: 6 13:07:10 -260.871287 7.432531 BFGS: 7 13:07:11 -263.983983 7.414415 BFGS: 8 13:07:11 -266.856781 7.393633 BFGS: 9 13:07:12 -269.527385 7.368820 BFGS: 10 13:07:13 -272.013291 7.342316 BFGS: 11 13:07:13 -274.330917 7.313814 BFGS: 12 13:07:14 -276.500117 7.283568 BFGS: 13 13:07:14 -278.538055 7.251768 BFGS: 14 13:07:15 -280.459544 7.218559 BFGS: 15 13:07:15 -282.277359 7.184045 BFGS: 16 13:07:16 -284.002523 7.148303 BFGS: 17 13:07:17 -285.644559 7.111389 BFGS: 18 13:07:17 -287.211790 7.073327 BFGS: 19 13:07:18 -288.711208 7.034194 BFGS: 20 13:07:19 -290.149017 6.993953 BFGS: 21 13:07:20 -291.530657 6.952604 BFGS: 22 13:07:20 -292.860882 6.910142 BFGS: 23 13:07:21 -294.143859 6.866554 BFGS: 24 13:07:21 -295.383249 6.821824 BFGS: 25 13:07:22 -296.582719 6.779555 BFGS: 26 13:07:23 -297.745392 6.732328 BFGS: 27 13:07:23 -298.873094 6.683889 BFGS: 28 13:07:24 -299.968086 6.634214 BFGS: 29 13:07:25 -301.032367 6.583274 BFGS: 30 13:07:25 -302.067728 6.531040 BFGS: 31 13:07:26 -303.075771 6.477484 BFGS: 32 13:07:27 -304.057944 6.422581 BFGS: 33 13:07:27 -305.015927 6.369902 BFGS: 34 13:07:28 -305.951176 6.311835 BFGS: 35 13:07:29 -306.864172 6.252332 BFGS: 36 13:07:29 -307.755878 6.191364 BFGS: 37 13:07:30 -308.627170 6.128898 BFGS: 38 13:07:31 -309.479053 6.068556 BFGS: 39 13:07:31 -310.312871 6.002481 BFGS: 40 13:07:32 -311.128745 5.940372 BFGS: 41 13:07:33 -311.926653 5.871644 BFGS: 42 13:07:33 -312.707785 5.801865 BFGS: 43 13:07:34 -313.472937 5.730073 BFGS: 44 13:07:35 -314.222303 5.656604 BFGS: 45 13:07:36 -314.956766 5.582877 BFGS: 46 13:07:37 -315.676982 5.506032 BFGS: 47 13:07:37 -316.382994 5.427477 BFGS: 48 13:07:38 -317.075346 5.347216 BFGS: 49 13:07:39 -317.754585 5.265247 BFGS: 50 13:07:39 -318.421761 5.185762 BFGS: 51 13:07:40 -319.077459 5.100411 BFGS: 52 13:07:41 -319.721920 5.013412 BFGS: 53 13:07:41 -320.355825 4.924787 BFGS: 54 13:07:42 -320.980047 4.844496 BFGS: 55 13:07:43 -321.596631 4.758166 BFGS: 56 13:07:44 -322.204944 4.670748 BFGS: 57 13:07:45 -322.806213 4.577545 BFGS: 58 13:07:45 -323.402397 4.482681 BFGS: 59 13:07:46 -323.994590 4.386699 BFGS: 60 13:07:47 -324.583898 4.291108 BFGS: 61 13:07:47 -325.172125 4.197471 BFGS: 62 13:07:48 -325.760226 4.100992 BFGS: 63 13:07:49 -326.350146 4.001814 BFGS: 64 13:07:50 -326.943517 3.902217 BFGS: 65 13:07:50 -327.542305 3.812599 BFGS: 66 13:07:51 -328.146581 3.712444 BFGS: 67 13:07:52 -328.756835 3.611566 BFGS: 68 13:07:53 -329.400128 3.515561 BFGS: 69 13:07:53 -330.101298 3.429103 BFGS: 70 13:07:54 -330.885238 3.359488 BFGS: 71 13:07:55 -331.730241 3.340837 BFGS: 72 13:07:56 -332.649032 3.406094 BFGS: 73 13:07:56 -333.643686 3.507303 BFGS: 74 13:07:57 -334.721915 3.636730 BFGS: 75 13:07:58 -335.877346 3.794509 BFGS: 76 13:07:59 -337.124188 3.972767 BFGS: 77 13:07:59 -338.459517 4.180168 BFGS: 78 13:08:00 -339.911081 4.373819 BFGS: 79 13:08:01 -341.295312 4.533965 BFGS: 80 13:08:02 -342.975151 4.763624 BFGS: 81 13:08:02 -345.028911 5.050341 BFGS: 82 13:08:03 -347.552509 5.389751 BFGS: 83 13:08:04 -350.766056 5.790753 BFGS: 84 13:08:05 -355.031883 6.422220 BFGS: 85 13:08:06 -360.881807 8.811513 BFGS: 86 13:08:07 -369.024206 12.465342 BFGS: 87 13:08:07 -380.281780 17.674833 BFGS: 88 13:08:08 -395.855668 24.106575 BFGS: 89 13:08:09 -419.368282 26.848897 BFGS: 90 13:08:10 -433.126822 27.773034 BFGS: 91 13:08:10 -436.996668 22.948239 BFGS: 92 13:08:11 -440.361951 14.826264 BFGS: 93 13:08:12 -442.308475 14.502589 BFGS: 94 13:08:13 -444.779517 13.674219 BFGS: 95 13:08:13 -447.668774 11.996176 BFGS: 96 13:08:14 -450.285438 12.771518 BFGS: 97 13:08:15 -452.537439 13.402394 BFGS: 98 13:08:16 -454.551473 13.833882 BFGS: 99 13:08:16 -456.367126 14.065737 BFGS: 100 13:08:17 -458.018610 14.114046 BFGS: 101 13:08:18 -459.533595 14.010410 BFGS: 102 13:08:18 -460.935159 13.792281 BFGS: 103 13:08:19 -462.245102 13.496276 BFGS: 104 13:08:20 -463.480189 13.154862 BFGS: 105 13:08:20 -464.654551 12.792646 BFGS: 106 13:08:21 -465.779654 12.428568 BFGS: 107 13:08:21 -466.864760 12.078593 BFGS: 108 13:08:22 -467.914256 11.752789 BFGS: 109 13:08:23 -468.932399 11.461921 BFGS: 110 13:08:24 -469.921817 11.214999 BFGS: 111 13:08:24 -470.883999 11.018391 BFGS: 112 13:08:25 -471.820054 10.872364 BFGS: 113 13:08:26 -472.730851 10.760100 BFGS: 114 13:08:27 -473.620589 10.653362 BFGS: 115 13:08:28 -474.495979 10.537162 BFGS: 116 13:08:28 -475.364688 10.405885 BFGS: 117 13:08:29 -476.232315 10.220228 BFGS: 118 13:08:30 -477.104964 9.987732 BFGS: 119 13:08:31 -477.984211 9.691473 BFGS: 120 13:08:32 -478.871420 9.411666 BFGS: 121 13:08:33 -479.765969 9.452133 BFGS: 122 13:08:34 -480.665195 9.281387 BFGS: 123 13:08:35 -481.562877 8.869416 BFGS: 124 13:08:35 -482.401858 8.158386 BFGS: 125 13:08:36 -483.189110 7.071016 BFGS: 126 13:08:37 -483.923409 5.541121 BFGS: 127 13:08:38 -484.601872 3.945999 BFGS: 128 13:08:39 -485.249710 3.301830 BFGS: 129 13:08:40 -485.875011 3.259099 BFGS: 130 13:08:41 -486.495706 3.396390 BFGS: 131 13:08:42 -487.125891 4.016270 BFGS: 132 13:08:42 -487.769800 4.672706 BFGS: 133 13:08:43 -488.414265 5.331442 BFGS: 134 13:08:44 -489.019899 5.982981 BFGS: 135 13:08:45 -489.577380 6.606913 BFGS: 136 13:08:46 -490.097707 7.202595 BFGS: 137 13:08:46 -490.591789 7.776296 BFGS: 138 13:08:47 -491.067399 8.330224 BFGS: 139 13:08:48 -491.530147 8.866505 BFGS: 140 13:08:49 -491.984097 9.386712 BFGS: 141 13:08:50 -492.432184 9.891967 BFGS: 142 13:08:50 -492.876511 10.383029 BFGS: 143 13:08:51 -493.318568 10.860395 BFGS: 144 13:08:52 -493.759394 11.324385 BFGS: 145 13:08:53 -494.199699 11.775213 BFGS: 146 13:08:54 -494.641731 12.214675 BFGS: 147 13:08:55 -495.082073 12.643941 BFGS: 148 13:08:56 -495.523068 13.057995 BFGS: 149 13:08:57 -495.964519 13.460346 BFGS: 150 13:08:57 -496.407244 13.848836 BFGS: 151 13:08:58 -496.853925 14.212971 BFGS: 152 13:08:59 -497.301837 14.566788 BFGS: 153 13:09:00 -497.753623 14.903422 BFGS: 154 13:09:01 -498.216295 15.230688 BFGS: 155 13:09:01 -498.692925 15.553854 BFGS: 156 13:09:02 -499.186140 15.860766 BFGS: 157 13:09:03 -499.697641 16.144948 BFGS: 158 13:09:04 -500.243142 16.386965 BFGS: 159 13:09:05 -500.805857 16.624093 BFGS: 160 13:09:06 -501.383443 16.820118 BFGS: 161 13:09:06 -501.976226 16.986224 BFGS: 162 13:09:07 -502.594036 17.110390 BFGS: 163 13:09:08 -503.237324 17.206261 BFGS: 164 13:09:09 -503.904343 17.289543 BFGS: 165 13:09:10 -504.596722 17.337440 BFGS: 166 13:09:10 -505.316991 17.353818 BFGS: 167 13:09:11 -506.068544 17.336760 BFGS: 168 13:09:12 -506.856040 17.284775 BFGS: 169 13:09:13 -507.682926 17.191897 BFGS: 170 13:09:14 -508.556478 17.058550 BFGS: 171 13:09:15 -509.475694 16.876324 BFGS: 172 13:09:16 -510.401222 16.639960 BFGS: 173 13:09:17 -511.317476 16.330188 BFGS: 174 13:09:18 -512.193102 15.903849 BFGS: 175 13:09:19 -512.993333 15.296016 BFGS: 176 13:09:20 -514.115615 15.559015 BFGS: 177 13:09:21 -515.289038 15.299753 BFGS: 178 13:09:22 -516.542777 15.127861 BFGS: 179 13:09:23 -517.874164 14.890569 BFGS: 180 13:09:24 -519.286544 14.641589 BFGS: 181 13:09:24 -520.801390 14.342780 BFGS: 182 13:09:25 -522.442887 14.001096 BFGS: 183 13:09:26 -524.243043 13.601815 BFGS: 184 13:09:27 -526.245611 13.132758 BFGS: 185 13:09:28 -528.513005 12.576284 BFGS: 186 13:09:29 -531.137888 11.908228 BFGS: 187 13:09:30 -534.263020 11.771958 BFGS: 188 13:09:31 -538.014048 12.254041 BFGS: 189 13:09:32 -542.481583 12.806011 BFGS: 190 13:09:33 -547.885128 13.438562 BFGS: 191 13:09:33 -554.654916 14.176796 BFGS: 192 13:09:35 -563.879584 16.181939 BFGS: 193 13:09:35 -576.468122 21.514073 BFGS: 194 13:09:36 -592.629723 27.790193 BFGS: 195 13:09:37 -610.996931 31.929927 BFGS: 196 13:09:38 -623.084573 30.532829 BFGS: 197 13:09:39 -639.787900 22.093539 BFGS: 198 13:09:40 -643.454138 25.419412 BFGS: 199 13:09:41 -648.302046 21.885592 BFGS: 200 13:09:42 -651.623634 19.339679 BFGS: 201 13:09:43 -654.904829 17.307664 BFGS: 202 13:09:44 -659.277950 17.181385 BFGS: 203 13:09:45 -664.744906 17.745427 BFGS: 204 13:09:46 -671.352538 18.404767 BFGS: 205 13:09:47 -679.035524 19.301002 BFGS: 206 13:09:48 -688.684681 20.227204 BFGS: 207 13:09:49 -700.078834 22.385421 BFGS: 208 13:09:50 -715.525718 24.960672 BFGS: 209 13:09:51 -731.457784 25.848187 BFGS: 210 13:09:52 -744.342039 23.022143 BFGS: 211 13:09:53 -748.519154 20.111581 BFGS: 212 13:09:54 -750.436130 19.324123 BFGS: 213 13:09:55 -751.900371 18.948940 BFGS: 214 13:09:56 -753.204285 18.682271 BFGS: 215 13:09:57 -754.432111 18.482869 BFGS: 216 13:09:58 -755.614389 18.308702 BFGS: 217 13:09:59 -756.768706 18.160239 BFGS: 218 13:10:00 -757.902905 18.026598 BFGS: 219 13:10:00 -759.022520 17.907369 BFGS: 220 13:10:01 -760.130504 17.798589 BFGS: 221 13:10:02 -761.229145 17.720293 BFGS: 222 13:10:03 -762.319836 17.762736 BFGS: 223 13:10:04 -763.403698 17.804019 BFGS: 224 13:10:05 -764.481482 17.843480 BFGS: 225 13:10:06 -765.553797 17.881565 BFGS: 226 13:10:07 -766.621188 17.918078 BFGS: 227 13:10:08 -767.683468 17.957948 BFGS: 228 13:10:09 -768.741763 17.992311 BFGS: 229 13:10:10 -769.795875 18.024966 BFGS: 230 13:10:11 -770.845958 18.056260 BFGS: 231 13:10:12 -771.892085 18.086209 BFGS: 232 13:10:13 -772.934345 18.114990 BFGS: 233 13:10:14 -773.973031 18.142575 BFGS: 234 13:10:15 -775.007582 18.170053 BFGS: 235 13:10:16 -776.038525 18.198895 BFGS: 236 13:10:17 -777.066048 18.224732 BFGS: 237 13:10:18 -778.089942 18.248193 BFGS: 238 13:10:19 -779.110078 18.270742 BFGS: 239 13:10:20 -780.125764 18.298217 BFGS: 240 13:10:21 -781.137938 18.318909 BFGS: 241 13:10:22 -782.146153 18.338687 BFGS: 242 13:10:23 -783.150323 18.357175 BFGS: 243 13:10:24 -784.150565 18.374668 BFGS: 244 13:10:25 -785.146241 18.395957 BFGS: 245 13:10:26 -786.138025 18.412002 BFGS: 246 13:10:27 -787.125616 18.424222 BFGS: 247 13:10:28 -788.108620 18.440298 BFGS: 248 13:10:29 -789.087530 18.453425 BFGS: 249 13:10:30 -790.061889 18.465101 BFGS: 250 13:10:31 -791.031460 18.475777 BFGS: 251 13:10:31 -791.996156 18.485567 BFGS: 252 13:10:32 -792.955925 18.494426 BFGS: 253 13:10:33 -793.910449 18.507037 BFGS: 254 13:10:34 -794.860255 18.514351 BFGS: 255 13:10:35 -795.804283 18.523633 BFGS: 256 13:10:36 -796.743174 18.528851 BFGS: 257 13:10:37 -797.675999 18.538277 BFGS: 258 13:10:38 -798.603327 18.543466 BFGS: 259 13:10:39 -799.524780 18.546770 BFGS: 260 13:10:40 -800.439818 18.554084 BFGS: 261 13:10:41 -801.349249 18.554724 BFGS: 262 13:10:42 -802.252677 18.553589 BFGS: 263 13:10:43 -803.149888 18.551075 BFGS: 264 13:10:44 -804.040800 18.547208 BFGS: 265 13:10:45 -804.925262 18.542208 BFGS: 266 13:10:46 -805.803193 18.535942 BFGS: 267 13:10:47 -806.674467 18.528532 BFGS: 268 13:10:48 -807.539358 18.519985 BFGS: 269 13:10:49 -808.396428 18.520390 BFGS: 270 13:10:50 -809.246752 18.512731 BFGS: 271 13:10:51 -810.090277 18.503655 BFGS: 272 13:10:52 -810.926574 18.492580 BFGS: 273 13:10:53 -811.755979 18.478195 BFGS: 274 13:10:54 -812.578155 18.462719 BFGS: 275 13:10:55 -813.393198 18.445162 BFGS: 276 13:10:56 -814.200930 18.426817 BFGS: 277 13:10:57 -815.001448 18.406657 BFGS: 278 13:10:58 -815.794712 18.388617 BFGS: 279 13:10:59 -816.581081 18.367768 BFGS: 280 13:11:00 -817.360738 18.344201 BFGS: 281 13:11:01 -818.133436 18.316451 BFGS: 282 13:11:02 -818.900065 18.289371 BFGS: 283 13:11:03 -819.658893 18.275274 BFGS: 284 13:11:04 -820.411823 18.247036 BFGS: 285 13:11:05 -821.158289 18.218062 BFGS: 286 13:11:06 -821.898598 18.186873 BFGS: 287 13:11:07 -822.632949 18.154908 BFGS: 288 13:11:08 -823.349858 18.121883 BFGS: 289 13:11:09 -824.025658 18.089922 BFGS: 290 13:11:10 -824.663984 18.058433 BFGS: 291 13:11:11 -825.267979 18.028350 BFGS: 292 13:11:12 -825.840851 17.999201 BFGS: 293 13:11:13 -826.385382 17.971760 BFGS: 294 13:11:14 -826.904341 17.945557 BFGS: 295 13:11:14 -827.400422 17.921236 BFGS: 296 13:11:15 -827.875779 17.904354 BFGS: 297 13:11:16 -828.332685 17.891987 BFGS: 298 13:11:17 -828.773380 17.873735 BFGS: 299 13:11:18 -829.198555 17.857902 BFGS: 300 13:11:19 -829.610071 17.842197 BFGS: 301 13:11:20 -830.009301 17.827798 BFGS: 302 13:11:21 -830.397483 17.814977 BFGS: 303 13:11:22 -830.775754 17.803642 BFGS: 304 13:11:24 -831.145112 17.793849 BFGS: 305 13:11:25 -831.506641 17.787357 BFGS: 306 13:11:26 -831.860785 17.785138 BFGS: 307 13:11:27 -832.208651 17.778851 BFGS: 308 13:11:28 -832.550544 17.775681 BFGS: 309 13:11:29 -832.887458 17.771457 BFGS: 310 13:11:30 -833.219535 17.772223 BFGS: 311 13:11:31 -833.547775 17.770889 BFGS: 312 13:11:32 -833.872282 17.774327 BFGS: 313 13:11:33 -834.193421 17.774881 BFGS: 314 13:11:34 -834.511131 17.779007 BFGS: 315 13:11:35 -834.826146 17.780115 BFGS: 316 13:11:36 -835.138281 17.785656 BFGS: 317 13:11:38 -835.448242 17.787750 BFGS: 318 13:11:39 -835.755742 17.794845 BFGS: 319 13:11:40 -836.061488 17.797842 BFGS: 320 13:11:41 -836.365092 17.806459 BFGS: 321 13:11:42 -836.667287 17.810171 BFGS: 322 13:11:43 -836.967581 17.820236 BFGS: 323 13:11:45 -837.266752 17.824460 BFGS: 324 13:11:46 -837.564205 17.835880 BFGS: 325 13:11:47 -837.860773 17.840438 BFGS: 326 13:11:48 -838.155757 17.853092 BFGS: 327 13:11:50 -838.450052 17.857862 BFGS: 328 13:11:51 -838.742866 17.871575 BFGS: 329 13:11:52 -839.035146 17.876518 BFGS: 330 13:11:53 -839.326032 17.891042 BFGS: 331 13:11:54 -839.616495 17.896220 BFGS: 332 13:11:55 -839.905644 17.911232 BFGS: 333 13:11:56 -840.194441 17.916778 BFGS: 334 13:11:57 -840.482101 17.929697 BFGS: 335 13:11:58 -840.769303 17.939323 BFGS: 336 13:11:59 -841.055858 17.953720 BFGS: 337 13:12:00 -841.341788 17.965061 BFGS: 338 13:12:01 -841.627182 17.978315 BFGS: 339 13:12:02 -841.912343 17.988109 BFGS: 340 13:12:03 -842.196676 18.005582 BFGS: 341 13:12:04 -842.480575 18.018698 BFGS: 342 13:12:05 -842.763633 18.032212 BFGS: 343 13:12:06 -843.046184 18.041768 BFGS: 344 13:12:07 -843.327971 18.054150 BFGS: 345 13:12:08 -843.609238 18.063575 BFGS: 346 13:12:09 -843.889752 18.075465 BFGS: 347 13:12:10 -844.169934 18.084692 BFGS: 348 13:12:11 -844.449258 18.098648 BFGS: 349 13:12:12 -844.728095 18.107106 BFGS: 350 13:12:13 -845.006388 18.118693 BFGS: 351 13:12:14 -845.283917 18.132614 BFGS: 352 13:12:15 -845.560811 18.143327 BFGS: 353 13:12:16 -845.836965 18.158453 BFGS: 354 13:12:17 -846.112516 18.167021 BFGS: 355 13:12:18 -846.387305 18.176909 BFGS: 356 13:12:19 -846.661413 18.185081 BFGS: 357 13:12:20 -846.934729 18.194157 BFGS: 358 13:12:21 -847.207322 18.201864 BFGS: 359 13:12:22 -847.479089 18.210374 BFGS: 360 13:12:23 -847.750091 18.217570 BFGS: 361 13:12:24 -848.020228 18.225501 BFGS: 362 13:12:25 -848.289559 18.232146 BFGS: 363 13:12:26 -848.557985 18.239468 BFGS: 364 13:12:27 -848.825651 18.245523 BFGS: 365 13:12:29 -849.092215 18.259115 BFGS: 366 13:12:30 -849.357979 18.263924 BFGS: 367 13:12:31 -849.622734 18.270672 BFGS: 368 13:12:32 -849.886709 18.272455 BFGS: 369 13:12:33 -850.149554 18.277981 BFGS: 370 13:12:34 -850.411455 18.281728 BFGS: 371 13:12:35 -850.672242 18.286919 BFGS: 372 13:12:36 -850.932039 18.289700 BFGS: 373 13:12:37 -851.190670 18.294111 BFGS: 374 13:12:38 -851.448254 18.296099 BFGS: 375 13:12:39 -851.704686 18.299694 BFGS: 376 13:12:40 -851.960097 18.306405 BFGS: 377 13:12:41 -852.214379 18.307826 BFGS: 378 13:12:42 -852.467450 18.309476 BFGS: 379 13:12:43 -852.719281 18.310370 BFGS: 380 13:12:45 -852.969836 18.310908 BFGS: 381 13:12:46 -853.219119 18.309940 BFGS: 382 13:12:47 -853.467078 18.311354 BFGS: 383 13:12:48 -853.713694 18.310548 BFGS: 384 13:12:49 -853.958941 18.309090 BFGS: 385 13:12:50 -854.202752 18.307511 BFGS: 386 13:12:51 -854.445122 18.305028 BFGS: 387 13:12:52 -854.685984 18.302549 BFGS: 388 13:12:53 -854.925336 18.299122 BFGS: 389 13:12:54 -855.163113 18.295696 BFGS: 390 13:12:55 -855.399311 18.291304 BFGS: 391 13:12:56 -855.633922 18.286906 BFGS: 392 13:12:57 -855.866905 18.282884 BFGS: 393 13:12:58 -856.098250 18.275741 BFGS: 394 13:12:59 -856.327834 18.270229 BFGS: 395 13:13:01 -856.555699 18.262877 BFGS: 396 13:13:02 -856.781733 18.256323 BFGS: 397 13:13:03 -857.005976 18.248022 BFGS: 398 13:13:04 -857.228317 18.240451 BFGS: 399 13:13:05 -857.448793 18.231123 BFGS: 400 13:13:06 -857.667295 18.222522 BFGS: 401 13:13:07 -857.883860 18.212145 BFGS: 402 13:13:08 -858.098380 18.202502 BFGS: 403 13:13:09 -858.310890 18.191067 BFGS: 404 13:13:10 -858.521283 18.180373 BFGS: 405 13:13:11 -858.729593 18.167874 BFGS: 406 13:13:12 -858.935714 18.156125 BFGS: 407 13:13:13 -859.139679 18.142559 BFGS: 408 13:13:14 -859.341648 18.127735 BFGS: 409 13:13:15 -859.541171 18.116293 BFGS: 410 13:13:16 -859.738398 18.102098 BFGS: 411 13:13:17 -859.933345 18.086419 BFGS: 412 13:13:18 -860.125896 18.071506 BFGS: 413 13:13:19 -860.316090 18.054554 BFGS: 414 13:13:20 -860.503810 18.038658 BFGS: 415 13:13:21 -860.689107 18.020664 BFGS: 416 13:13:22 -860.871822 18.010359 BFGS: 417 13:13:23 -861.052090 17.990800 BFGS: 418 13:13:24 -861.229737 17.973647 BFGS: 419 13:13:26 -861.404833 17.953218 BFGS: 420 13:13:27 -861.577235 17.934626 BFGS: 421 13:13:28 -861.747356 17.913286 BFGS: 422 13:13:29 -861.914578 17.898825 BFGS: 423 13:13:30 -862.079190 17.875392 BFGS: 424 13:13:31 -862.240979 17.855760 BFGS: 425 13:13:32 -862.400230 17.831792 BFGS: 426 13:13:33 -862.556619 17.811563 BFGS: 427 13:13:34 -862.710286 17.785670 BFGS: 428 13:13:36 -862.861024 17.766720 BFGS: 429 13:13:37 -863.009013 17.734602 BFGS: 430 13:13:38 -863.153963 17.713919 BFGS: 431 13:13:39 -863.296054 17.686612 BFGS: 432 13:13:40 -863.435302 17.664415 BFGS: 433 13:13:41 -863.571469 17.637672 BFGS: 434 13:13:42 -863.704509 17.616064 BFGS: 435 13:13:43 -863.834620 17.587587 BFGS: 436 13:13:44 -863.961575 17.564960 BFGS: 437 13:13:45 -864.085553 17.536310 BFGS: 438 13:13:46 -864.206358 17.513246 BFGS: 439 13:13:47 -864.324192 17.484726 BFGS: 440 13:13:48 -864.438898 17.462273 BFGS: 441 13:13:49 -864.550609 17.431402 BFGS: 442 13:13:50 -864.659142 17.408977 BFGS: 443 13:13:51 -864.764659 17.380734 BFGS: 444 13:13:52 -864.867148 17.358355 BFGS: 445 13:13:53 -864.966596 17.330949 BFGS: 446 13:13:54 -865.062944 17.309570 BFGS: 447 13:13:55 -865.156342 17.283686 BFGS: 448 13:13:56 -865.246710 17.263314 BFGS: 449 13:13:57 -865.334248 17.239489 BFGS: 450 13:13:59 -865.418887 17.216925 BFGS: 451 13:14:00 -865.500748 17.196465 BFGS: 452 13:14:01 -865.579986 17.179197 BFGS: 453 13:14:02 -865.656454 17.163805 BFGS: 454 13:14:03 -865.730399 17.149938 BFGS: 455 13:14:04 -865.801954 17.137566 BFGS: 456 13:14:05 -865.871262 17.128145 BFGS: 457 13:14:06 -865.938508 17.121149 BFGS: 458 13:14:07 -866.003896 17.117809 BFGS: 459 13:14:08 -866.067682 17.117734 BFGS: 460 13:14:09 -866.130157 17.122133 BFGS: 461 13:14:10 -866.191676 17.130803 BFGS: 462 13:14:11 -866.252652 17.144982 BFGS: 463 13:14:12 -866.313588 17.164683 BFGS: 464 13:14:14 -866.374806 17.199097 BFGS: 465 13:14:15 -866.437275 17.230200 BFGS: 466 13:14:16 -866.501811 17.273168 BFGS: 467 13:14:17 -866.569464 17.322999 BFGS: 468 13:14:18 -866.641543 17.386119 BFGS: 469 13:14:19 -866.716240 17.458859 BFGS: 470 13:14:20 -866.790296 17.537844 BFGS: 471 13:14:21 -866.865718 17.620027 BFGS: 472 13:14:22 -866.942203 17.713310 BFGS: 473 13:14:23 -867.021225 17.807143 BFGS: 474 13:14:24 -867.103180 17.909935 BFGS: 475 13:14:25 -867.188147 18.018393 BFGS: 476 13:14:27 -867.276011 18.135430 BFGS: 477 13:14:28 -867.366378 18.260679 BFGS: 478 13:14:29 -867.458610 18.397519 BFGS: 479 13:14:30 -867.552129 18.549134 BFGS: 480 13:14:31 -867.643961 18.714142 BFGS: 481 13:14:32 -867.708780 18.852586 BFGS: 482 13:14:33 -867.751206 18.955734 BFGS: 483 13:14:34 -867.783462 19.033218 BFGS: 484 13:14:35 -867.811006 19.095145 BFGS: 485 13:14:36 -867.834693 19.139738 BFGS: 486 13:14:37 -867.855691 19.178392 BFGS: 487 13:14:38 -867.874067 19.202373 BFGS: 488 13:14:39 -867.889386 19.206071 BFGS: 489 13:14:40 -867.901548 19.212451 BFGS: 490 13:14:41 -867.908626 19.212642 BFGS: 491 13:14:42 -867.915132 19.204589 BFGS: 492 13:14:43 -867.922672 19.181929 BFGS: 493 13:14:45 -867.931592 19.149796 BFGS: 494 13:14:46 -867.940076 19.140293 BFGS: 495 13:14:47 -867.946814 19.164083 BFGS: 496 13:14:48 -867.951654 19.223255 BFGS: 497 13:14:49 -867.956150 19.296126 BFGS: 498 13:14:50 -867.962383 19.412032 BFGS: 499 13:14:51 -867.971257 19.549628 BFGS: 500 13:14:52 -867.980165 19.668437 BFGS: 501 13:14:53 -867.985095 19.658551 BFGS: 502 13:14:54 -867.986836 19.622432 BFGS: 503 13:14:55 -867.987726 19.568198 BFGS: 504 13:14:56 -867.988509 19.538317 BFGS: 505 13:14:57 -867.989204 19.519039 BFGS: 506 13:14:58 -867.989753 19.533417 BFGS: 507 13:14:59 -867.990064 19.558557 BFGS: 508 13:15:00 -867.990277 19.589881 BFGS: 509 13:15:01 -867.990430 19.616093 BFGS: 510 13:15:02 -867.990535 19.633507 BFGS: 511 13:15:03 -867.990591 19.638351 BFGS: 512 13:15:04 -867.990618 19.637125 BFGS: 513 13:15:05 -867.990631 19.634208 BFGS: 514 13:15:06 -867.990636 19.631441 BFGS: 515 13:15:07 -867.990638 19.629510 BFGS: 516 13:15:09 -867.990639 19.627855 BFGS: 517 13:15:09 -867.990639 19.627230 BFGS: 518 13:15:11 -867.990639 19.626304 BFGS: 519 13:15:12 -867.990639 19.626162 BFGS: 520 13:15:13 -867.990640 19.625898 BFGS: 521 13:15:14 -867.990641 19.625754 BFGS: 522 13:15:15 -867.990643 19.625601 BFGS: 523 13:15:16 -867.990649 19.625452 BFGS: 524 13:15:17 -867.990666 19.625279 BFGS: 525 13:15:18 -867.990709 19.625071 BFGS: 526 13:15:19 -867.990823 19.624825 BFGS: 527 13:15:20 -867.991119 19.624605 BFGS: 528 13:15:21 -867.991897 19.624661 BFGS: 529 13:15:22 -867.993934 19.625806 BFGS: 530 13:15:24 -867.999276 19.630425 BFGS: 531 13:15:24 -868.013293 19.645272 BFGS: 532 13:15:26 -868.047398 19.683259 BFGS: 533 13:15:27 -868.106180 19.737585 BFGS: 534 13:15:28 -868.194695 19.805093 BFGS: 535 13:15:29 -868.325798 19.887245 BFGS: 536 13:15:30 -868.503034 19.985553 BFGS: 537 13:15:31 -868.729302 20.099955 BFGS: 538 13:15:32 -869.006825 20.230182 BFGS: 539 13:15:33 -869.337292 20.375695 BFGS: 540 13:15:34 -869.721945 20.535855 BFGS: 541 13:15:35 -870.161667 20.709900 BFGS: 542 13:15:36 -870.657160 20.896967 BFGS: 543 13:15:37 -871.193496 21.091506 BFGS: 544 13:15:38 -871.790526 21.296861 BFGS: 545 13:15:39 -872.450470 21.515118 BFGS: 546 13:15:40 -873.147509 21.735759 BFGS: 547 13:15:41 -873.913995 21.967429 BFGS: 548 13:15:42 -874.739434 22.207521 BFGS: 549 13:15:43 -875.620242 22.452566 BFGS: 550 13:15:44 -876.554708 22.700563 BFGS: 551 13:15:45 -877.539708 22.949109 BFGS: 552 13:15:46 -878.547691 23.189763 BFGS: 553 13:15:47 -879.575474 23.420589 BFGS: 554 13:15:48 -880.620022 23.640026 BFGS: 555 13:15:49 -881.678419 23.846716 BFGS: 556 13:15:51 -882.711333 24.027930 BFGS: 557 13:15:52 -883.750549 24.197914 BFGS: 558 13:15:53 -884.829513 24.359533 BFGS: 559 13:15:54 -885.917411 24.506511 BFGS: 560 13:15:55 -886.988097 24.632067 BFGS: 561 13:15:56 -888.058301 24.743648 BFGS: 562 13:15:57 -889.143614 24.839260 BFGS: 563 13:15:58 -890.214441 24.920261 BFGS: 564 13:15:59 -891.290345 24.982614 BFGS: 565 13:16:00 -892.334008 25.020700 BFGS: 566 13:16:01 -893.349188 25.042478 BFGS: 567 13:16:02 -894.396064 25.048286 BFGS: 568 13:16:03 -895.415221 25.039298 BFGS: 569 13:16:04 -896.442116 25.011898 BFGS: 570 13:16:05 -897.457180 24.967282 BFGS: 571 13:16:06 -898.458349 24.905631 BFGS: 572 13:16:07 -899.444768 24.827332 BFGS: 573 13:16:08 -900.415829 24.732757 BFGS: 574 13:16:09 -901.371199 24.622300 BFGS: 575 13:16:11 -902.278930 24.494672 BFGS: 576 13:16:12 -903.201061 24.352728 BFGS: 577 13:16:13 -904.106981 24.197703 BFGS: 578 13:16:14 -904.995846 24.029968 BFGS: 579 13:16:15 -905.851133 23.854216 BFGS: 580 13:16:16 -906.704915 23.659062 BFGS: 581 13:16:17 -907.541051 23.450486 BFGS: 582 13:16:18 -908.359834 23.229920 BFGS: 583 13:16:19 -909.129926 23.006762 BFGS: 584 13:16:20 -909.903067 22.769881 BFGS: 585 13:16:21 -910.668810 22.520368 BFGS: 586 13:16:22 -911.416894 22.319833 BFGS: 587 13:16:23 -912.147475 22.104228 BFGS: 588 13:16:24 -912.860665 21.874226 BFGS: 589 13:16:25 -913.537056 21.622514 BFGS: 590 13:16:26 -914.217211 21.364703 BFGS: 591 13:16:27 -914.880242 21.084131 BFGS: 592 13:16:28 -915.499752 20.807522 BFGS: 593 13:16:29 -916.128901 20.516118 BFGS: 594 13:16:30 -916.737660 20.213759 BFGS: 595 13:16:31 -917.330351 19.899504 BFGS: 596 13:16:32 -917.903881 19.576234 BFGS: 597 13:16:33 -918.463982 19.239439 BFGS: 598 13:16:34 -919.006444 18.893274 BFGS: 599 13:16:35 -919.532623 18.536873 BFGS: 600 13:16:36 -920.042506 18.166610 BFGS: 601 13:16:37 -920.524323 17.788055 BFGS: 602 13:16:38 -921.004074 17.404209 BFGS: 603 13:16:40 -921.465383 17.011601 BFGS: 604 13:16:41 -921.911605 16.610031 BFGS: 605 13:16:42 -922.342863 16.205371 BFGS: 606 13:16:43 -922.750543 15.794172 BFGS: 607 13:16:44 -923.151697 15.370655 BFGS: 608 13:16:45 -923.528817 14.941104 BFGS: 609 13:16:47 -923.900612 14.497131 BFGS: 610 13:16:48 -924.254280 14.047919 BFGS: 611 13:16:49 -924.580020 13.599775 BFGS: 612 13:16:50 -924.909119 13.133956 BFGS: 613 13:16:51 -925.206638 12.677023 BFGS: 614 13:16:52 -925.506624 12.197674 BFGS: 615 13:16:54 -925.786202 11.715645 BFGS: 616 13:16:55 -926.054059 11.223349 BFGS: 617 13:16:56 -926.306125 10.725262 BFGS: 618 13:16:57 -926.544721 10.219128 BFGS: 619 13:16:58 -926.759866 9.719396 BFGS: 620 13:16:59 -926.973142 9.197861 BFGS: 621 13:17:00 -927.167726 8.674781 BFGS: 622 13:17:01 -927.350667 8.140580 BFGS: 623 13:17:02 -927.518178 7.601091 BFGS: 624 13:17:03 -927.672517 7.052413 BFGS: 625 13:17:04 -927.812370 6.496722 BFGS: 626 13:17:05 -927.938578 5.931951 BFGS: 627 13:17:06 -928.050622 5.358743 BFGS: 628 13:17:08 -928.148826 4.775490 BFGS: 629 13:17:09 -928.232936 4.181803 BFGS: 630 13:17:10 -928.303047 3.575625 BFGS: 631 13:17:11 -928.358967 2.955032 BFGS: 632 13:17:12 -928.400629 2.315612 BFGS: 633 13:17:13 -928.427970 1.646976 BFGS: 634 13:17:14 -928.440208 0.944147 BFGS: 635 13:17:15 -928.441509 0.714730 BFGS: 636 13:17:16 -928.442189 0.585133 BFGS: 637 13:17:18 -928.444671 0.325890 BFGS: 638 13:17:19 -928.446614 0.241642 BFGS: 639 13:17:20 -928.447621 0.122457 BFGS: 640 13:17:21 -928.447784 0.034602 BFGS: 641 13:17:22 -928.447799 0.010168 BFGS: 642 13:17:23 -928.447800 0.005603 BFGS: 643 13:17:24 -928.447800 0.001092 BFGS: 644 13:17:25 -928.447800 0.000072 BFGS: 645 13:17:26 -928.447800 0.000020 BFGS: 646 13:17:27 -928.447800 0.000006 BFGS: 647 13:17:28 -928.447800 0.000001 BFGS: 648 13:17:29 -928.447800 0.000000 BFGS: 649 13:17:30 -928.447800 0.000000 BFGS: 650 13:17:32 -928.447800 0.000000 BFGS: 651 13:17:33 -928.447800 0.000000 BFGS: 652 13:17:34 -928.447800 0.000000 Minimization converged after 652 steps. Maximum force component: 5.310516580382111e-09 eV/Angstrom Maximum stress component: 1.971180009110601e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.57763026e-32] [7.50000000e-01 7.50000000e-01 2.47959939e-32] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 9.10996483e-32] [0.00000000e+00 1.48236540e-01 2.50000000e-01] [1.53724594e-33 8.51763460e-01 7.50000000e-01] [5.00000000e-01 6.48236540e-01 2.50000000e-01] [5.00000000e-01 3.51763460e-01 7.50000000e-01] [1.13543808e-35 7.90245278e-01 3.65451016e-01] [1.56521074e-35 2.09754722e-01 8.65451016e-01] [0.00000000e+00 7.90245278e-01 1.34548984e-01] [0.00000000e+00 2.09754722e-01 6.34548984e-01] [5.00000000e-01 2.90245278e-01 3.65451016e-01] [5.00000000e-01 7.09754722e-01 8.65451016e-01] [5.00000000e-01 2.90245278e-01 1.34548984e-01] [5.00000000e-01 7.09754722e-01 6.34548984e-01] [4.39263756e-01 2.82381669e-01 2.50000000e-01] [5.60736244e-01 7.17618331e-01 7.50000000e-01] [5.60736244e-01 2.82381669e-01 2.50000000e-01] [4.39263756e-01 7.17618331e-01 7.50000000e-01] [9.39263756e-01 7.82381669e-01 2.50000000e-01] [6.07362437e-02 2.17618331e-01 7.50000000e-01] [6.07362437e-02 7.82381669e-01 2.50000000e-01] [9.39263756e-01 2.17618331e-01 7.50000000e-01] [6.09179338e-02 1.48089272e-01 8.15672570e-01] [9.39082066e-01 8.51910728e-01 3.15672570e-01] [9.39082066e-01 1.48089272e-01 6.84327430e-01] [6.09179338e-02 8.51910728e-01 1.84327430e-01] [5.60917934e-01 6.48089272e-01 8.15672570e-01] [4.39082066e-01 3.51910728e-01 3.15672570e-01] [4.39082066e-01 6.48089272e-01 6.84327430e-01] [5.60917934e-01 3.51910728e-01 1.84327430e-01] [9.39082066e-01 8.51910728e-01 1.84327430e-01] [6.09179338e-02 1.48089272e-01 6.84327430e-01] [6.09179338e-02 8.51910728e-01 3.15672570e-01] [9.39082066e-01 1.48089272e-01 8.15672570e-01] [4.39082066e-01 3.51910728e-01 1.84327430e-01] [5.60917934e-01 6.48089272e-01 6.84327430e-01] [5.60917934e-01 3.51910728e-01 3.15672570e-01] [4.39082066e-01 6.48089272e-01 8.15672570e-01]] cellpar = Cell([[5.019869354685947, 1.0355873791618688e-35, 0.0], [2.430967683490577e-35, 7.699128153604579, 0.0], [0.0, 0.0, 4.551355936328528]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.90078977e-28 -4.85883296e-29 5.74461882e-29] [-1.66319105e-28 -9.11031181e-29 2.29784753e-28] [ 1.90078977e-28 5.46618708e-29 -2.51327073e-28] [ 2.53438636e-28 1.45764989e-28 1.14892376e-28] [-1.58399147e-29 -4.25147884e-29 -1.14892376e-28] [ 1.90078977e-28 -4.85883296e-29 1.14892376e-28] [-3.80157954e-28 -4.85883296e-29 0.00000000e+00] [-2.53438636e-28 5.01067149e-29 -4.30846412e-29] [ 4.94997335e-31 -8.39177257e-10 0.00000000e+00] [-4.94997335e-31 8.39177257e-10 -8.41496898e-32] [-2.64966728e-45 -8.39177257e-10 0.00000000e+00] [-9.89994671e-31 8.39177257e-10 -5.60997932e-32] [-3.16798295e-29 8.64556248e-10 -5.20934108e-10] [-1.58399147e-29 -8.64556248e-10 -5.20934108e-10] [ 3.16798295e-29 8.64556248e-10 5.20934108e-10] [-2.72980038e-45 -8.64556248e-10 5.20934108e-10] [-6.33596589e-29 8.64556248e-10 -5.20934108e-10] [-2.72980038e-45 -8.64556248e-10 -5.20934108e-10] [ 6.33596589e-29 8.64556248e-10 5.20934108e-10] [-2.72980038e-45 -8.64556248e-10 5.20934108e-10] [ 5.31051658e-09 5.92048080e-10 0.00000000e+00] [-5.31051658e-09 -5.92048080e-10 7.18077353e-29] [-5.31051658e-09 5.92048080e-10 0.00000000e+00] [ 5.31051658e-09 -5.92048080e-10 1.00530829e-28] [ 5.31051658e-09 5.92048080e-10 0.00000000e+00] [-5.31051658e-09 -5.92048080e-10 9.33500559e-29] [-5.31051658e-09 5.92048080e-10 0.00000000e+00] [ 5.31051658e-09 -5.92048080e-10 -1.00530829e-28] [ 1.70749978e-09 5.48963612e-10 4.37998758e-10] [-1.70749978e-09 -5.48963612e-10 4.37998758e-10] [-1.70749978e-09 5.48963612e-10 -4.37998758e-10] [ 1.70749978e-09 -5.48963612e-10 -4.37998758e-10] [ 1.70749978e-09 5.48963612e-10 4.37998758e-10] [-1.70749978e-09 -5.48963612e-10 4.37998758e-10] [-1.70749978e-09 5.48963612e-10 -4.37998758e-10] [ 1.70749978e-09 -5.48963612e-10 -4.37998758e-10] [-1.70749978e-09 -5.48963612e-10 -4.37998758e-10] [ 1.70749978e-09 5.48963612e-10 -4.37998758e-10] [ 1.70749978e-09 -5.48963612e-10 4.37998758e-10] [-1.70749978e-09 5.48963612e-10 4.37998758e-10] [-1.70749978e-09 -5.48963612e-10 -4.37998758e-10] [ 1.70749978e-09 5.48963612e-10 -4.37998758e-10] [ 1.70749978e-09 -5.48963612e-10 4.37998758e-10] [-1.70749978e-09 5.48963612e-10 4.37998758e-10]] stress = [ 8.64151748e-11 1.97118001e-10 -1.92366148e-11 0.00000000e+00 0.00000000e+00 2.04111028e-32] energy per atom = -19.342662509787385 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0