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 09:09:22 -235.100698 7.4096 BFGS: 1 09:09:22 -240.426280 7.4362 BFGS: 2 09:09:23 -245.294248 7.4538 BFGS: 3 09:09:23 -249.733489 7.4587 BFGS: 4 09:09:23 -253.783694 7.4558 BFGS: 5 09:09:23 -257.483484 7.4467 BFGS: 6 09:09:23 -260.871287 7.4325 BFGS: 7 09:09:23 -263.983983 7.4144 BFGS: 8 09:09:23 -266.856781 7.3936 BFGS: 9 09:09:24 -269.527385 7.3688 BFGS: 10 09:09:24 -272.013291 7.3423 BFGS: 11 09:09:24 -274.330917 7.3138 BFGS: 12 09:09:24 -276.500117 7.2836 BFGS: 13 09:09:24 -278.538055 7.2518 BFGS: 14 09:09:24 -280.459544 7.2186 BFGS: 15 09:09:25 -282.277359 7.1840 BFGS: 16 09:09:25 -284.002523 7.1483 BFGS: 17 09:09:25 -285.644559 7.1114 BFGS: 18 09:09:25 -287.211790 7.0733 BFGS: 19 09:09:26 -288.711208 7.0342 BFGS: 20 09:09:26 -290.149017 6.9940 BFGS: 21 09:09:27 -291.530657 6.9526 BFGS: 22 09:09:27 -292.860882 6.9101 BFGS: 23 09:09:27 -294.143859 6.8666 BFGS: 24 09:09:28 -295.383249 6.8218 BFGS: 25 09:09:28 -296.582719 6.7796 BFGS: 26 09:09:29 -297.745392 6.7323 BFGS: 27 09:09:29 -298.873094 6.6839 BFGS: 28 09:09:30 -299.968086 6.6342 BFGS: 29 09:09:30 -301.032367 6.5833 BFGS: 30 09:09:31 -302.067728 6.5310 BFGS: 31 09:09:31 -303.075771 6.4775 BFGS: 32 09:09:31 -304.057944 6.4226 BFGS: 33 09:09:31 -305.015927 6.3699 BFGS: 34 09:09:32 -305.951176 6.3118 BFGS: 35 09:09:33 -306.864172 6.2523 BFGS: 36 09:09:33 -307.755878 6.1914 BFGS: 37 09:09:33 -308.627170 6.1289 BFGS: 38 09:09:34 -309.479053 6.0686 BFGS: 39 09:09:34 -310.312871 6.0025 BFGS: 40 09:09:35 -311.128745 5.9404 BFGS: 41 09:09:35 -311.926653 5.8716 BFGS: 42 09:09:35 -312.707785 5.8019 BFGS: 43 09:09:36 -313.472937 5.7301 BFGS: 44 09:09:36 -314.222303 5.6566 BFGS: 45 09:09:36 -314.956766 5.5829 BFGS: 46 09:09:36 -315.676982 5.5060 BFGS: 47 09:09:37 -316.382994 5.4275 BFGS: 48 09:09:37 -317.075346 5.3472 BFGS: 49 09:09:38 -317.754585 5.2652 BFGS: 50 09:09:38 -318.421761 5.1858 BFGS: 51 09:09:38 -319.077459 5.1004 BFGS: 52 09:09:39 -319.721920 5.0134 BFGS: 53 09:09:40 -320.355825 4.9248 BFGS: 54 09:09:40 -320.980047 4.8445 BFGS: 55 09:09:40 -321.596631 4.7582 BFGS: 56 09:09:40 -322.204944 4.6707 BFGS: 57 09:09:40 -322.806213 4.5775 BFGS: 58 09:09:41 -323.402397 4.4827 BFGS: 59 09:09:41 -323.994590 4.3867 BFGS: 60 09:09:42 -324.583898 4.2911 BFGS: 61 09:09:42 -325.172125 4.1975 BFGS: 62 09:09:43 -325.760226 4.1010 BFGS: 63 09:09:43 -326.350146 4.0018 BFGS: 64 09:09:43 -326.943517 3.9022 BFGS: 65 09:09:44 -327.542305 3.8126 BFGS: 66 09:09:44 -328.146581 3.7124 BFGS: 67 09:09:45 -328.756835 3.6116 BFGS: 68 09:09:45 -329.400128 3.5156 BFGS: 69 09:09:46 -330.101298 3.4291 BFGS: 70 09:09:46 -330.885238 3.3595 BFGS: 71 09:09:47 -331.730241 3.3408 BFGS: 72 09:09:47 -332.649032 3.4061 BFGS: 73 09:09:48 -333.643686 3.5073 BFGS: 74 09:09:48 -334.721915 3.6367 BFGS: 75 09:09:49 -335.877346 3.7945 BFGS: 76 09:09:49 -337.124188 3.9728 BFGS: 77 09:09:50 -338.459517 4.1802 BFGS: 78 09:09:50 -339.911081 4.3738 BFGS: 79 09:09:51 -341.295312 4.5340 BFGS: 80 09:09:52 -342.975151 4.7636 BFGS: 81 09:09:52 -345.028911 5.0503 BFGS: 82 09:09:53 -347.552509 5.3898 BFGS: 83 09:09:54 -350.766056 5.7908 BFGS: 84 09:09:55 -355.031883 6.4222 BFGS: 85 09:09:55 -360.881807 8.8115 BFGS: 86 09:09:56 -369.024206 12.4653 BFGS: 87 09:09:56 -380.281780 17.6748 BFGS: 88 09:09:57 -395.855668 24.1066 BFGS: 89 09:09:57 -419.368282 26.8489 BFGS: 90 09:09:58 -433.126822 27.7730 BFGS: 91 09:09:58 -436.996668 22.9482 BFGS: 92 09:09:59 -440.361951 14.8263 BFGS: 93 09:09:59 -442.308475 14.5026 BFGS: 94 09:10:00 -444.779517 13.6742 BFGS: 95 09:10:00 -447.668774 11.9962 BFGS: 96 09:10:01 -450.285438 12.7715 BFGS: 97 09:10:02 -452.537439 13.4024 BFGS: 98 09:10:02 -454.551473 13.8339 BFGS: 99 09:10:03 -456.367126 14.0657 BFGS: 100 09:10:03 -458.018610 14.1140 BFGS: 101 09:10:04 -459.533595 14.0104 BFGS: 102 09:10:04 -460.935159 13.7923 BFGS: 103 09:10:05 -462.245102 13.4963 BFGS: 104 09:10:05 -463.480189 13.1549 BFGS: 105 09:10:06 -464.654551 12.7926 BFGS: 106 09:10:07 -465.779654 12.4286 BFGS: 107 09:10:07 -466.864760 12.0786 BFGS: 108 09:10:08 -467.914256 11.7528 BFGS: 109 09:10:09 -468.932399 11.4619 BFGS: 110 09:10:10 -469.921817 11.2150 BFGS: 111 09:10:10 -470.883999 11.0184 BFGS: 112 09:10:11 -471.820054 10.8724 BFGS: 113 09:10:11 -472.730851 10.7601 BFGS: 114 09:10:12 -473.620589 10.6534 BFGS: 115 09:10:13 -474.495979 10.5372 BFGS: 116 09:10:13 -475.364688 10.4059 BFGS: 117 09:10:14 -476.232315 10.2202 BFGS: 118 09:10:14 -477.104964 9.9877 BFGS: 119 09:10:14 -477.984211 9.6915 BFGS: 120 09:10:14 -478.871420 9.4117 BFGS: 121 09:10:15 -479.765969 9.4521 BFGS: 122 09:10:15 -480.665195 9.2814 BFGS: 123 09:10:15 -481.562877 8.8694 BFGS: 124 09:10:15 -482.401858 8.1584 BFGS: 125 09:10:16 -483.189110 7.0710 BFGS: 126 09:10:16 -483.923409 5.5411 BFGS: 127 09:10:17 -484.601872 3.9460 BFGS: 128 09:10:17 -485.249710 3.3018 BFGS: 129 09:10:18 -485.875011 3.2591 BFGS: 130 09:10:18 -486.495706 3.3964 BFGS: 131 09:10:19 -487.125891 4.0163 BFGS: 132 09:10:19 -487.769800 4.6727 BFGS: 133 09:10:20 -488.414265 5.3314 BFGS: 134 09:10:20 -489.019899 5.9830 BFGS: 135 09:10:21 -489.577380 6.6069 BFGS: 136 09:10:22 -490.097707 7.2026 BFGS: 137 09:10:22 -490.591789 7.7763 BFGS: 138 09:10:23 -491.067399 8.3302 BFGS: 139 09:10:24 -491.530147 8.8665 BFGS: 140 09:10:24 -491.984097 9.3867 BFGS: 141 09:10:25 -492.432184 9.8920 BFGS: 142 09:10:25 -492.876511 10.3830 BFGS: 143 09:10:26 -493.318568 10.8604 BFGS: 144 09:10:26 -493.759394 11.3244 BFGS: 145 09:10:27 -494.199699 11.7752 BFGS: 146 09:10:28 -494.641731 12.2147 BFGS: 147 09:10:28 -495.082073 12.6439 BFGS: 148 09:10:29 -495.523068 13.0580 BFGS: 149 09:10:29 -495.964519 13.4603 BFGS: 150 09:10:30 -496.407244 13.8488 BFGS: 151 09:10:30 -496.853925 14.2130 BFGS: 152 09:10:31 -497.301837 14.5668 BFGS: 153 09:10:31 -497.753623 14.9034 BFGS: 154 09:10:31 -498.216295 15.2307 BFGS: 155 09:10:32 -498.692925 15.5539 BFGS: 156 09:10:33 -499.186140 15.8608 BFGS: 157 09:10:33 -499.697641 16.1449 BFGS: 158 09:10:34 -500.243142 16.3870 BFGS: 159 09:10:34 -500.805857 16.6241 BFGS: 160 09:10:35 -501.383443 16.8201 BFGS: 161 09:10:35 -501.976226 16.9862 BFGS: 162 09:10:36 -502.594036 17.1104 BFGS: 163 09:10:37 -503.237324 17.2063 BFGS: 164 09:10:37 -503.904343 17.2895 BFGS: 165 09:10:38 -504.596722 17.3374 BFGS: 166 09:10:38 -505.316991 17.3538 BFGS: 167 09:10:39 -506.068544 17.3368 BFGS: 168 09:10:39 -506.856040 17.2848 BFGS: 169 09:10:40 -507.682926 17.1919 BFGS: 170 09:10:40 -508.556478 17.0585 BFGS: 171 09:10:41 -509.475694 16.8763 BFGS: 172 09:10:42 -510.401222 16.6400 BFGS: 173 09:10:42 -511.317476 16.3302 BFGS: 174 09:10:43 -512.193102 15.9038 BFGS: 175 09:10:44 -512.993333 15.2960 BFGS: 176 09:10:44 -514.115615 15.5590 BFGS: 177 09:10:44 -515.289038 15.2998 BFGS: 178 09:10:45 -516.542777 15.1279 BFGS: 179 09:10:45 -517.874164 14.8906 BFGS: 180 09:10:46 -519.286544 14.6416 BFGS: 181 09:10:46 -520.801390 14.3428 BFGS: 182 09:10:47 -522.442887 14.0011 BFGS: 183 09:10:47 -524.243043 13.6018 BFGS: 184 09:10:47 -526.245611 13.1328 BFGS: 185 09:10:48 -528.513005 12.5763 BFGS: 186 09:10:48 -531.137888 11.9082 BFGS: 187 09:10:49 -534.263020 11.7720 BFGS: 188 09:10:50 -538.014048 12.2540 BFGS: 189 09:10:50 -542.481583 12.8060 BFGS: 190 09:10:50 -547.885128 13.4386 BFGS: 191 09:10:51 -554.654916 14.1768 BFGS: 192 09:10:51 -563.879584 16.1819 BFGS: 193 09:10:51 -576.468122 21.5141 BFGS: 194 09:10:52 -592.629723 27.7902 BFGS: 195 09:10:53 -610.996931 31.9299 BFGS: 196 09:10:54 -623.084573 30.5328 BFGS: 197 09:10:55 -639.787900 22.0935 BFGS: 198 09:10:55 -643.454138 25.4194 BFGS: 199 09:10:56 -648.302046 21.8856 BFGS: 200 09:10:56 -651.623634 19.3397 BFGS: 201 09:10:56 -654.904829 17.3077 BFGS: 202 09:10:57 -659.277950 17.1814 BFGS: 203 09:10:57 -664.744906 17.7454 BFGS: 204 09:10:58 -671.352538 18.4048 BFGS: 205 09:10:59 -679.035524 19.3010 BFGS: 206 09:10:59 -688.684681 20.2272 BFGS: 207 09:11:00 -700.078834 22.3854 BFGS: 208 09:11:00 -715.525718 24.9607 BFGS: 209 09:11:01 -731.457784 25.8482 BFGS: 210 09:11:01 -744.342039 23.0221 BFGS: 211 09:11:02 -748.519154 20.1116 BFGS: 212 09:11:03 -750.436130 19.3241 BFGS: 213 09:11:03 -751.900371 18.9489 BFGS: 214 09:11:04 -753.204285 18.6823 BFGS: 215 09:11:04 -754.432111 18.4829 BFGS: 216 09:11:04 -755.614389 18.3087 BFGS: 217 09:11:05 -756.768706 18.1602 BFGS: 218 09:11:05 -757.902905 18.0266 BFGS: 219 09:11:06 -759.022520 17.9074 BFGS: 220 09:11:06 -760.130504 17.7986 BFGS: 221 09:11:07 -761.229145 17.7203 BFGS: 222 09:11:07 -762.319836 17.7627 BFGS: 223 09:11:07 -763.403698 17.8040 BFGS: 224 09:11:08 -764.481482 17.8435 BFGS: 225 09:11:08 -765.553797 17.8816 BFGS: 226 09:11:08 -766.621188 17.9181 BFGS: 227 09:11:09 -767.683468 17.9579 BFGS: 228 09:11:09 -768.741763 17.9923 BFGS: 229 09:11:09 -769.795875 18.0250 BFGS: 230 09:11:10 -770.845958 18.0563 BFGS: 231 09:11:10 -771.892085 18.0862 BFGS: 232 09:11:11 -772.934345 18.1150 BFGS: 233 09:11:11 -773.973031 18.1426 BFGS: 234 09:11:11 -775.007582 18.1701 BFGS: 235 09:11:12 -776.038525 18.1989 BFGS: 236 09:11:12 -777.066048 18.2247 BFGS: 237 09:11:13 -778.089942 18.2482 BFGS: 238 09:11:13 -779.110078 18.2707 BFGS: 239 09:11:13 -780.125764 18.2982 BFGS: 240 09:11:13 -781.137938 18.3189 BFGS: 241 09:11:13 -782.146153 18.3387 BFGS: 242 09:11:14 -783.150323 18.3572 BFGS: 243 09:11:14 -784.150565 18.3747 BFGS: 244 09:11:15 -785.146241 18.3960 BFGS: 245 09:11:15 -786.138025 18.4120 BFGS: 246 09:11:16 -787.125616 18.4242 BFGS: 247 09:11:16 -788.108620 18.4403 BFGS: 248 09:11:16 -789.087530 18.4534 BFGS: 249 09:11:17 -790.061889 18.4651 BFGS: 250 09:11:17 -791.031460 18.4758 BFGS: 251 09:11:18 -791.996156 18.4856 BFGS: 252 09:11:18 -792.955925 18.4944 BFGS: 253 09:11:19 -793.910449 18.5070 BFGS: 254 09:11:19 -794.860255 18.5144 BFGS: 255 09:11:20 -795.804283 18.5236 BFGS: 256 09:11:20 -796.743174 18.5289 BFGS: 257 09:11:20 -797.675999 18.5383 BFGS: 258 09:11:20 -798.603327 18.5435 BFGS: 259 09:11:20 -799.524780 18.5468 BFGS: 260 09:11:21 -800.439818 18.5541 BFGS: 261 09:11:21 -801.349249 18.5547 BFGS: 262 09:11:21 -802.252677 18.5536 BFGS: 263 09:11:21 -803.149888 18.5511 BFGS: 264 09:11:22 -804.040800 18.5472 BFGS: 265 09:11:23 -804.925262 18.5422 BFGS: 266 09:11:23 -805.803193 18.5359 BFGS: 267 09:11:24 -806.674467 18.5285 BFGS: 268 09:11:24 -807.539358 18.5200 BFGS: 269 09:11:25 -808.396428 18.5204 BFGS: 270 09:11:25 -809.246752 18.5127 BFGS: 271 09:11:26 -810.090277 18.5037 BFGS: 272 09:11:26 -810.926574 18.4926 BFGS: 273 09:11:27 -811.755979 18.4782 BFGS: 274 09:11:27 -812.578155 18.4627 BFGS: 275 09:11:28 -813.393198 18.4452 BFGS: 276 09:11:28 -814.200930 18.4268 BFGS: 277 09:11:28 -815.001448 18.4067 BFGS: 278 09:11:29 -815.794712 18.3886 BFGS: 279 09:11:29 -816.581081 18.3678 BFGS: 280 09:11:30 -817.360738 18.3442 BFGS: 281 09:11:30 -818.133436 18.3165 BFGS: 282 09:11:30 -818.900065 18.2894 BFGS: 283 09:11:31 -819.658893 18.2753 BFGS: 284 09:11:31 -820.411823 18.2470 BFGS: 285 09:11:31 -821.158289 18.2181 BFGS: 286 09:11:32 -821.898598 18.1869 BFGS: 287 09:11:32 -822.632949 18.1549 BFGS: 288 09:11:32 -823.349858 18.1219 BFGS: 289 09:11:33 -824.025658 18.0899 BFGS: 290 09:11:33 -824.663984 18.0584 BFGS: 291 09:11:33 -825.267979 18.0283 BFGS: 292 09:11:34 -825.840851 17.9992 BFGS: 293 09:11:34 -826.385382 17.9718 BFGS: 294 09:11:34 -826.904341 17.9456 BFGS: 295 09:11:35 -827.400422 17.9212 BFGS: 296 09:11:35 -827.875779 17.9044 BFGS: 297 09:11:35 -828.332685 17.8920 BFGS: 298 09:11:36 -828.773380 17.8737 BFGS: 299 09:11:36 -829.198555 17.8579 BFGS: 300 09:11:36 -829.610071 17.8422 BFGS: 301 09:11:37 -830.009301 17.8278 BFGS: 302 09:11:37 -830.397483 17.8150 BFGS: 303 09:11:38 -830.775754 17.8036 BFGS: 304 09:11:38 -831.145112 17.7938 BFGS: 305 09:11:38 -831.506641 17.7874 BFGS: 306 09:11:39 -831.860785 17.7851 BFGS: 307 09:11:39 -832.208651 17.7789 BFGS: 308 09:11:40 -832.550544 17.7757 BFGS: 309 09:11:40 -832.887458 17.7715 BFGS: 310 09:11:40 -833.219535 17.7722 BFGS: 311 09:11:41 -833.547775 17.7709 BFGS: 312 09:11:42 -833.872282 17.7743 BFGS: 313 09:11:42 -834.193421 17.7749 BFGS: 314 09:11:42 -834.511131 17.7790 BFGS: 315 09:11:43 -834.826146 17.7801 BFGS: 316 09:11:43 -835.138281 17.7857 BFGS: 317 09:11:43 -835.448242 17.7878 BFGS: 318 09:11:43 -835.755742 17.7948 BFGS: 319 09:11:43 -836.061488 17.7978 BFGS: 320 09:11:44 -836.365092 17.8065 BFGS: 321 09:11:44 -836.667287 17.8102 BFGS: 322 09:11:44 -836.967581 17.8202 BFGS: 323 09:11:44 -837.266752 17.8245 BFGS: 324 09:11:45 -837.564205 17.8359 BFGS: 325 09:11:45 -837.860773 17.8404 BFGS: 326 09:11:45 -838.155757 17.8531 BFGS: 327 09:11:46 -838.450052 17.8579 BFGS: 328 09:11:46 -838.742866 17.8716 BFGS: 329 09:11:47 -839.035146 17.8765 BFGS: 330 09:11:47 -839.326032 17.8910 BFGS: 331 09:11:47 -839.616495 17.8962 BFGS: 332 09:11:47 -839.905644 17.9112 BFGS: 333 09:11:48 -840.194441 17.9168 BFGS: 334 09:11:48 -840.482101 17.9297 BFGS: 335 09:11:48 -840.769303 17.9393 BFGS: 336 09:11:49 -841.055858 17.9537 BFGS: 337 09:11:49 -841.341788 17.9651 BFGS: 338 09:11:49 -841.627182 17.9783 BFGS: 339 09:11:50 -841.912343 17.9881 BFGS: 340 09:11:50 -842.196676 18.0056 BFGS: 341 09:11:51 -842.480575 18.0187 BFGS: 342 09:11:51 -842.763633 18.0322 BFGS: 343 09:11:52 -843.046184 18.0418 BFGS: 344 09:11:52 -843.327971 18.0542 BFGS: 345 09:11:52 -843.609238 18.0636 BFGS: 346 09:11:53 -843.889752 18.0755 BFGS: 347 09:11:54 -844.169934 18.0847 BFGS: 348 09:11:54 -844.449258 18.0986 BFGS: 349 09:11:55 -844.728095 18.1071 BFGS: 350 09:11:55 -845.006388 18.1187 BFGS: 351 09:11:55 -845.283917 18.1326 BFGS: 352 09:11:56 -845.560811 18.1433 BFGS: 353 09:11:56 -845.836965 18.1585 BFGS: 354 09:11:56 -846.112516 18.1670 BFGS: 355 09:11:57 -846.387305 18.1769 BFGS: 356 09:11:57 -846.661413 18.1851 BFGS: 357 09:11:57 -846.934729 18.1942 BFGS: 358 09:11:58 -847.207322 18.2019 BFGS: 359 09:11:58 -847.479089 18.2104 BFGS: 360 09:11:58 -847.750091 18.2176 BFGS: 361 09:11:58 -848.020228 18.2255 BFGS: 362 09:11:59 -848.289559 18.2321 BFGS: 363 09:11:59 -848.557985 18.2395 BFGS: 364 09:11:59 -848.825651 18.2455 BFGS: 365 09:12:00 -849.092215 18.2591 BFGS: 366 09:12:00 -849.357979 18.2639 BFGS: 367 09:12:00 -849.622734 18.2707 BFGS: 368 09:12:01 -849.886709 18.2725 BFGS: 369 09:12:01 -850.149554 18.2780 BFGS: 370 09:12:01 -850.411455 18.2817 BFGS: 371 09:12:01 -850.672242 18.2869 BFGS: 372 09:12:02 -850.932039 18.2897 BFGS: 373 09:12:02 -851.190670 18.2941 BFGS: 374 09:12:02 -851.448254 18.2961 BFGS: 375 09:12:02 -851.704686 18.2997 BFGS: 376 09:12:03 -851.960097 18.3064 BFGS: 377 09:12:03 -852.214379 18.3078 BFGS: 378 09:12:03 -852.467450 18.3095 BFGS: 379 09:12:04 -852.719281 18.3104 BFGS: 380 09:12:04 -852.969836 18.3109 BFGS: 381 09:12:05 -853.219119 18.3099 BFGS: 382 09:12:05 -853.467078 18.3114 BFGS: 383 09:12:06 -853.713694 18.3105 BFGS: 384 09:12:06 -853.958941 18.3091 BFGS: 385 09:12:06 -854.202752 18.3075 BFGS: 386 09:12:07 -854.445122 18.3050 BFGS: 387 09:12:07 -854.685984 18.3025 BFGS: 388 09:12:08 -854.925336 18.2991 BFGS: 389 09:12:08 -855.163113 18.2957 BFGS: 390 09:12:08 -855.399311 18.2913 BFGS: 391 09:12:09 -855.633922 18.2869 BFGS: 392 09:12:09 -855.866905 18.2829 BFGS: 393 09:12:10 -856.098250 18.2757 BFGS: 394 09:12:10 -856.327834 18.2702 BFGS: 395 09:12:10 -856.555699 18.2629 BFGS: 396 09:12:10 -856.781733 18.2563 BFGS: 397 09:12:10 -857.005976 18.2480 BFGS: 398 09:12:11 -857.228317 18.2405 BFGS: 399 09:12:11 -857.448793 18.2311 BFGS: 400 09:12:11 -857.667295 18.2225 BFGS: 401 09:12:11 -857.883860 18.2121 BFGS: 402 09:12:11 -858.098380 18.2025 BFGS: 403 09:12:12 -858.310890 18.1911 BFGS: 404 09:12:13 -858.521283 18.1804 BFGS: 405 09:12:13 -858.729593 18.1679 BFGS: 406 09:12:13 -858.935714 18.1561 BFGS: 407 09:12:14 -859.139679 18.1426 BFGS: 408 09:12:14 -859.341648 18.1277 BFGS: 409 09:12:14 -859.541171 18.1163 BFGS: 410 09:12:15 -859.738398 18.1021 BFGS: 411 09:12:15 -859.933345 18.0864 BFGS: 412 09:12:16 -860.125896 18.0715 BFGS: 413 09:12:16 -860.316090 18.0546 BFGS: 414 09:12:16 -860.503810 18.0387 BFGS: 415 09:12:16 -860.689107 18.0207 BFGS: 416 09:12:17 -860.871822 18.0104 BFGS: 417 09:12:17 -861.052090 17.9908 BFGS: 418 09:12:18 -861.229737 17.9736 BFGS: 419 09:12:18 -861.404833 17.9532 BFGS: 420 09:12:18 -861.577235 17.9346 BFGS: 421 09:12:19 -861.747356 17.9133 BFGS: 422 09:12:19 -861.914578 17.8988 BFGS: 423 09:12:20 -862.079190 17.8754 BFGS: 424 09:12:20 -862.240979 17.8558 BFGS: 425 09:12:20 -862.400230 17.8318 BFGS: 426 09:12:21 -862.556619 17.8116 BFGS: 427 09:12:21 -862.710286 17.7857 BFGS: 428 09:12:22 -862.861024 17.7667 BFGS: 429 09:12:22 -863.009013 17.7346 BFGS: 430 09:12:23 -863.153963 17.7139 BFGS: 431 09:12:23 -863.296054 17.6866 BFGS: 432 09:12:24 -863.435302 17.6644 BFGS: 433 09:12:24 -863.571469 17.6377 BFGS: 434 09:12:24 -863.704509 17.6161 BFGS: 435 09:12:24 -863.834620 17.5876 BFGS: 436 09:12:25 -863.961575 17.5650 BFGS: 437 09:12:25 -864.085553 17.5363 BFGS: 438 09:12:26 -864.206358 17.5132 BFGS: 439 09:12:26 -864.324192 17.4847 BFGS: 440 09:12:27 -864.438898 17.4623 BFGS: 441 09:12:27 -864.550609 17.4314 BFGS: 442 09:12:28 -864.659142 17.4090 BFGS: 443 09:12:28 -864.764659 17.3807 BFGS: 444 09:12:28 -864.867148 17.3584 BFGS: 445 09:12:28 -864.966596 17.3309 BFGS: 446 09:12:29 -865.062944 17.3096 BFGS: 447 09:12:29 -865.156342 17.2837 BFGS: 448 09:12:30 -865.246710 17.2633 BFGS: 449 09:12:30 -865.334248 17.2395 BFGS: 450 09:12:30 -865.418887 17.2169 BFGS: 451 09:12:31 -865.500748 17.1965 BFGS: 452 09:12:31 -865.579986 17.1792 BFGS: 453 09:12:31 -865.656454 17.1638 BFGS: 454 09:12:32 -865.730399 17.1499 BFGS: 455 09:12:32 -865.801954 17.1376 BFGS: 456 09:12:32 -865.871262 17.1281 BFGS: 457 09:12:33 -865.938508 17.1211 BFGS: 458 09:12:33 -866.003896 17.1178 BFGS: 459 09:12:33 -866.067682 17.1177 BFGS: 460 09:12:34 -866.130157 17.1221 BFGS: 461 09:12:34 -866.191676 17.1308 BFGS: 462 09:12:34 -866.252652 17.1450 BFGS: 463 09:12:35 -866.313588 17.1647 BFGS: 464 09:12:35 -866.374806 17.1991 BFGS: 465 09:12:35 -866.437275 17.2302 BFGS: 466 09:12:36 -866.501811 17.2732 BFGS: 467 09:12:37 -866.569464 17.3230 BFGS: 468 09:12:37 -866.641543 17.3861 BFGS: 469 09:12:38 -866.716240 17.4589 BFGS: 470 09:12:38 -866.790296 17.5378 BFGS: 471 09:12:38 -866.865718 17.6200 BFGS: 472 09:12:39 -866.942203 17.7133 BFGS: 473 09:12:39 -867.021225 17.8071 BFGS: 474 09:12:39 -867.103180 17.9099 BFGS: 475 09:12:40 -867.188147 18.0184 BFGS: 476 09:12:40 -867.276011 18.1354 BFGS: 477 09:12:41 -867.366378 18.2607 BFGS: 478 09:12:41 -867.458610 18.3975 BFGS: 479 09:12:41 -867.552129 18.5491 BFGS: 480 09:12:42 -867.643961 18.7141 BFGS: 481 09:12:42 -867.708780 18.8526 BFGS: 482 09:12:42 -867.751206 18.9557 BFGS: 483 09:12:43 -867.783462 19.0332 BFGS: 484 09:12:43 -867.811006 19.0951 BFGS: 485 09:12:44 -867.834693 19.1397 BFGS: 486 09:12:44 -867.855691 19.1784 BFGS: 487 09:12:44 -867.874067 19.2024 BFGS: 488 09:12:45 -867.889386 19.2061 BFGS: 489 09:12:45 -867.901548 19.2125 BFGS: 490 09:12:45 -867.908626 19.2126 BFGS: 491 09:12:46 -867.915132 19.2046 BFGS: 492 09:12:46 -867.922672 19.1819 BFGS: 493 09:12:46 -867.931592 19.1498 BFGS: 494 09:12:47 -867.940076 19.1403 BFGS: 495 09:12:47 -867.946814 19.1641 BFGS: 496 09:12:48 -867.951654 19.2233 BFGS: 497 09:12:48 -867.956150 19.2961 BFGS: 498 09:12:49 -867.962383 19.4120 BFGS: 499 09:12:49 -867.971257 19.5496 BFGS: 500 09:12:49 -867.980165 19.6684 BFGS: 501 09:12:50 -867.985095 19.6586 BFGS: 502 09:12:50 -867.986836 19.6224 BFGS: 503 09:12:50 -867.987726 19.5682 BFGS: 504 09:12:51 -867.988509 19.5383 BFGS: 505 09:12:51 -867.989204 19.5190 BFGS: 506 09:12:51 -867.989753 19.5334 BFGS: 507 09:12:52 -867.990064 19.5586 BFGS: 508 09:12:52 -867.990277 19.5899 BFGS: 509 09:12:53 -867.990430 19.6161 BFGS: 510 09:12:53 -867.990535 19.6335 BFGS: 511 09:12:53 -867.990591 19.6384 BFGS: 512 09:12:54 -867.990618 19.6371 BFGS: 513 09:12:54 -867.990631 19.6342 BFGS: 514 09:12:54 -867.990636 19.6314 BFGS: 515 09:12:55 -867.990638 19.6295 BFGS: 516 09:12:55 -867.990639 19.6279 BFGS: 517 09:12:56 -867.990639 19.6272 BFGS: 518 09:12:56 -867.990639 19.6263 BFGS: 519 09:12:56 -867.990639 19.6262 BFGS: 520 09:12:56 -867.990640 19.6259 BFGS: 521 09:12:57 -867.990641 19.6258 BFGS: 522 09:12:57 -867.990643 19.6256 BFGS: 523 09:12:57 -867.990649 19.6255 BFGS: 524 09:12:58 -867.990666 19.6253 BFGS: 525 09:12:58 -867.990709 19.6251 BFGS: 526 09:12:58 -867.990823 19.6248 BFGS: 527 09:12:59 -867.991119 19.6246 BFGS: 528 09:12:59 -867.991897 19.6247 BFGS: 529 09:12:59 -867.993934 19.6258 BFGS: 530 09:13:00 -867.999276 19.6304 BFGS: 531 09:13:00 -868.013293 19.6453 BFGS: 532 09:13:00 -868.047398 19.6833 BFGS: 533 09:13:01 -868.106180 19.7376 BFGS: 534 09:13:01 -868.194695 19.8051 BFGS: 535 09:13:02 -868.325798 19.8872 BFGS: 536 09:13:02 -868.503034 19.9856 BFGS: 537 09:13:02 -868.729302 20.1000 BFGS: 538 09:13:03 -869.006825 20.2302 BFGS: 539 09:13:03 -869.337292 20.3757 BFGS: 540 09:13:04 -869.721945 20.5359 BFGS: 541 09:13:04 -870.161667 20.7099 BFGS: 542 09:13:04 -870.657160 20.8970 BFGS: 543 09:13:05 -871.193496 21.0915 BFGS: 544 09:13:05 -871.790526 21.2969 BFGS: 545 09:13:05 -872.450470 21.5151 BFGS: 546 09:13:06 -873.147509 21.7358 BFGS: 547 09:13:06 -873.913995 21.9674 BFGS: 548 09:13:06 -874.739434 22.2075 BFGS: 549 09:13:06 -875.620242 22.4526 BFGS: 550 09:13:07 -876.554708 22.7006 BFGS: 551 09:13:07 -877.539708 22.9491 BFGS: 552 09:13:07 -878.547691 23.1898 BFGS: 553 09:13:08 -879.575474 23.4206 BFGS: 554 09:13:08 -880.620022 23.6400 BFGS: 555 09:13:09 -881.678419 23.8467 BFGS: 556 09:13:09 -882.711333 24.0279 BFGS: 557 09:13:09 -883.750549 24.1979 BFGS: 558 09:13:10 -884.829513 24.3595 BFGS: 559 09:13:11 -885.917411 24.5065 BFGS: 560 09:13:11 -886.988097 24.6321 BFGS: 561 09:13:12 -888.058301 24.7436 BFGS: 562 09:13:12 -889.143614 24.8393 BFGS: 563 09:13:13 -890.214441 24.9203 BFGS: 564 09:13:13 -891.290345 24.9826 BFGS: 565 09:13:13 -892.334008 25.0207 BFGS: 566 09:13:14 -893.349188 25.0425 BFGS: 567 09:13:14 -894.396064 25.0483 BFGS: 568 09:13:15 -895.415221 25.0393 BFGS: 569 09:13:16 -896.442116 25.0119 BFGS: 570 09:13:16 -897.457180 24.9673 BFGS: 571 09:13:16 -898.458349 24.9056 BFGS: 572 09:13:17 -899.444768 24.8273 BFGS: 573 09:13:17 -900.415829 24.7328 BFGS: 574 09:13:17 -901.371199 24.6223 BFGS: 575 09:13:18 -902.278930 24.4947 BFGS: 576 09:13:18 -903.201061 24.3527 BFGS: 577 09:13:19 -904.106981 24.1977 BFGS: 578 09:13:19 -904.995846 24.0300 BFGS: 579 09:13:20 -905.851133 23.8542 BFGS: 580 09:13:20 -906.704915 23.6591 BFGS: 581 09:13:21 -907.541051 23.4505 BFGS: 582 09:13:21 -908.359834 23.2299 BFGS: 583 09:13:21 -909.129926 23.0068 BFGS: 584 09:13:22 -909.903067 22.7699 BFGS: 585 09:13:22 -910.668810 22.5204 BFGS: 586 09:13:23 -911.416894 22.3198 BFGS: 587 09:13:23 -912.147475 22.1042 BFGS: 588 09:13:23 -912.860665 21.8742 BFGS: 589 09:13:24 -913.537056 21.6225 BFGS: 590 09:13:25 -914.217211 21.3647 BFGS: 591 09:13:25 -914.880242 21.0841 BFGS: 592 09:13:25 -915.499752 20.8075 BFGS: 593 09:13:25 -916.128901 20.5161 BFGS: 594 09:13:26 -916.737660 20.2138 BFGS: 595 09:13:26 -917.330351 19.8995 BFGS: 596 09:13:26 -917.903881 19.5762 BFGS: 597 09:13:27 -918.463982 19.2394 BFGS: 598 09:13:27 -919.006444 18.8933 BFGS: 599 09:13:27 -919.532623 18.5369 BFGS: 600 09:13:27 -920.042506 18.1666 BFGS: 601 09:13:27 -920.524323 17.7881 BFGS: 602 09:13:28 -921.004074 17.4042 BFGS: 603 09:13:28 -921.465383 17.0116 BFGS: 604 09:13:28 -921.911605 16.6100 BFGS: 605 09:13:29 -922.342863 16.2054 BFGS: 606 09:13:29 -922.750543 15.7942 BFGS: 607 09:13:30 -923.151697 15.3707 BFGS: 608 09:13:30 -923.528817 14.9411 BFGS: 609 09:13:30 -923.900612 14.4971 BFGS: 610 09:13:31 -924.254280 14.0479 BFGS: 611 09:13:31 -924.580020 13.5998 BFGS: 612 09:13:31 -924.909119 13.1340 BFGS: 613 09:13:32 -925.206638 12.6770 BFGS: 614 09:13:32 -925.506624 12.1977 BFGS: 615 09:13:33 -925.786202 11.7156 BFGS: 616 09:13:33 -926.054059 11.2233 BFGS: 617 09:13:33 -926.306125 10.7253 BFGS: 618 09:13:34 -926.544721 10.2191 BFGS: 619 09:13:34 -926.759866 9.7194 BFGS: 620 09:13:34 -926.973142 9.1979 BFGS: 621 09:13:35 -927.167726 8.6748 BFGS: 622 09:13:35 -927.350667 8.1406 BFGS: 623 09:13:35 -927.518178 7.6011 BFGS: 624 09:13:36 -927.672517 7.0524 BFGS: 625 09:13:36 -927.812370 6.4967 BFGS: 626 09:13:37 -927.938578 5.9320 BFGS: 627 09:13:37 -928.050622 5.3587 BFGS: 628 09:13:37 -928.148826 4.7755 BFGS: 629 09:13:38 -928.232936 4.1818 BFGS: 630 09:13:38 -928.303047 3.5756 BFGS: 631 09:13:38 -928.358967 2.9550 BFGS: 632 09:13:38 -928.400629 2.3156 BFGS: 633 09:13:39 -928.427970 1.6470 BFGS: 634 09:13:39 -928.440208 0.9441 BFGS: 635 09:13:39 -928.441509 0.7147 BFGS: 636 09:13:40 -928.442189 0.5851 BFGS: 637 09:13:40 -928.444671 0.3259 BFGS: 638 09:13:40 -928.446614 0.2416 BFGS: 639 09:13:40 -928.447621 0.1225 BFGS: 640 09:13:41 -928.447784 0.0346 BFGS: 641 09:13:41 -928.447799 0.0102 BFGS: 642 09:13:42 -928.447800 0.0056 BFGS: 643 09:13:42 -928.447800 0.0011 BFGS: 644 09:13:42 -928.447800 0.0001 BFGS: 645 09:13:43 -928.447800 0.0000 BFGS: 646 09:13:43 -928.447800 0.0000 BFGS: 647 09:13:43 -928.447800 0.0000 BFGS: 648 09:13:44 -928.447800 0.0000 BFGS: 649 09:13:44 -928.447800 0.0000 BFGS: 650 09:13:44 -928.447800 0.0000 BFGS: 651 09:13:45 -928.447800 0.0000 BFGS: 652 09:13:45 -928.447800 0.0000 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