element(s): ['Al', 'Mg', 'Zn'] AFLOW prototype label: A4B19C15_oC152_63_h_c3f2g2h_aefg2h Parameter names: ['a', 'b/a', 'c/a', 'y2', 'x3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1177', '0.72452312', '1.3544841', '0.0019615817', '0.37020387', '0.82092748', '0.87664209', '0.71546706', '0.47716447', '0.52225562', '0.88073164', '0.73676187', '0.31741194', '0.68588995', '0.33306978', '0.12625915', '0.54905674', '0.90845363', '0.28843148', '0.68896388', '0.39494873', '0.82075129', '0.68143501', '0.36162668', '0.97698932', '0.20036063', '0.62059382', '0.88092483', '0.84400176', '0.33062336', '0.88884104', '0.40520882', '0.58096651', '0.88696168'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.18896388 0.89494873 0.82075129] [0. 0.00196158 0.25 ] [0. 0.82092748 0.87664209] [0. 0.71546706 0.47716447] [0. 0.52225562 0.88073164] [0.18588995 0.83306978 0.25 ] [0.62625915 0.04905674 0.25 ] [0.18143501 0.86162668 0.97698932] [0.70036063 0.12059382 0.88092483] [0. 0. 0. ] [0.37020387 0. 0. ] [0. 0.73676187 0.31741194] [0.40845363 0.78843148 0.25 ] [0.34400176 0.83062336 0.88884104] [0.90520882 0.08096651 0.88696168]] spacegroup = 63 cell = [[14.1177, 0, 0], [0, 10.2286, 0], [0, 0, 19.1222]] ========================================= Step Time Energy fmax BFGS: 0 16:42:45 -179.376856 2.386119 BFGS: 1 16:42:46 -181.268829 2.337769 BFGS: 2 16:42:48 -183.838593 1.772713 BFGS: 3 16:42:50 -185.610596 1.640993 BFGS: 4 16:42:51 -186.396077 1.855260 BFGS: 5 16:42:52 -187.309881 2.329484 BFGS: 6 16:42:53 -188.289750 2.464076 BFGS: 7 16:42:55 -189.264855 2.474074 BFGS: 8 16:42:56 -190.209033 2.433918 BFGS: 9 16:42:57 -191.114984 2.364737 BFGS: 10 16:42:58 -191.978902 2.270625 BFGS: 11 16:42:58 -192.795828 2.151298 BFGS: 12 16:42:59 -193.559233 2.006007 BFGS: 13 16:43:00 -194.262398 1.835103 BFGS: 14 16:43:01 -194.900450 1.640664 BFGS: 15 16:43:02 -195.471924 1.426754 BFGS: 16 16:43:02 -195.979988 1.346143 BFGS: 17 16:43:03 -196.432328 1.324775 BFGS: 18 16:43:04 -196.839850 1.304435 BFGS: 19 16:43:05 -197.214376 1.285460 BFGS: 20 16:43:06 -197.566491 1.268036 BFGS: 21 16:43:07 -197.905083 1.252196 BFGS: 22 16:43:08 -198.236211 1.237869 BFGS: 23 16:43:09 -198.563567 1.225242 BFGS: 24 16:43:10 -198.889048 1.213270 BFGS: 25 16:43:12 -199.213513 1.202225 BFGS: 26 16:43:13 -199.537199 1.191969 BFGS: 27 16:43:14 -199.859932 1.182296 BFGS: 28 16:43:15 -200.181364 1.173124 BFGS: 29 16:43:15 -200.501076 1.164402 BFGS: 30 16:43:16 -200.818569 1.156128 BFGS: 31 16:43:17 -201.133442 1.148235 BFGS: 32 16:43:17 -201.445250 1.140592 BFGS: 33 16:43:18 -201.753650 1.191338 BFGS: 34 16:43:19 -202.058059 1.237072 BFGS: 35 16:43:19 -202.357943 1.277237 BFGS: 36 16:43:19 -202.653584 1.312248 BFGS: 37 16:43:20 -202.944967 1.342252 BFGS: 38 16:43:21 -203.232259 1.367181 BFGS: 39 16:43:22 -203.515529 1.387017 BFGS: 40 16:43:22 -203.795020 1.401781 BFGS: 41 16:43:23 -204.071000 1.411484 BFGS: 42 16:43:24 -204.343756 1.416132 BFGS: 43 16:43:25 -204.613526 1.415757 BFGS: 44 16:43:26 -204.880590 1.410466 BFGS: 45 16:43:27 -205.145150 1.400383 BFGS: 46 16:43:29 -205.407350 1.385666 BFGS: 47 16:43:30 -205.667269 1.366557 BFGS: 48 16:43:31 -205.924985 1.343496 BFGS: 49 16:43:31 -206.180526 1.316606 BFGS: 50 16:43:32 -206.433806 1.286297 BFGS: 51 16:43:32 -206.684752 1.252980 BFGS: 52 16:43:33 -206.933297 1.217084 BFGS: 53 16:43:33 -207.179277 1.178980 BFGS: 54 16:43:34 -207.422578 1.180005 BFGS: 55 16:43:34 -207.663075 1.183583 BFGS: 56 16:43:35 -207.900623 1.186927 BFGS: 57 16:43:35 -208.135124 1.190068 BFGS: 58 16:43:36 -208.366461 1.192993 BFGS: 59 16:43:37 -208.594540 1.195712 BFGS: 60 16:43:37 -208.819247 1.198178 BFGS: 61 16:43:38 -209.040542 1.200431 BFGS: 62 16:43:39 -209.258369 1.202448 BFGS: 63 16:43:40 -209.472676 1.204278 BFGS: 64 16:43:40 -209.683440 1.205806 BFGS: 65 16:43:41 -209.890680 1.207114 BFGS: 66 16:43:42 -210.094407 1.208200 BFGS: 67 16:43:43 -210.294659 1.209049 BFGS: 68 16:43:44 -210.491494 1.209750 BFGS: 69 16:43:45 -210.684981 1.210260 BFGS: 70 16:43:45 -210.875176 1.210562 BFGS: 71 16:43:46 -211.062191 1.210695 BFGS: 72 16:43:47 -211.246138 1.210403 BFGS: 73 16:43:48 -211.427145 1.210199 BFGS: 74 16:43:48 -211.605281 1.209884 BFGS: 75 16:43:49 -211.780669 1.209454 BFGS: 76 16:43:49 -211.953384 1.208881 BFGS: 77 16:43:50 -212.123560 1.208214 BFGS: 78 16:43:52 -212.291300 1.207426 BFGS: 79 16:43:52 -212.456713 1.206544 BFGS: 80 16:43:53 -212.619875 1.205573 BFGS: 81 16:43:54 -212.780880 1.204572 BFGS: 82 16:43:55 -212.939848 1.203711 BFGS: 83 16:43:56 -213.096737 1.202518 BFGS: 84 16:43:56 -213.251716 1.201297 BFGS: 85 16:43:57 -213.404880 1.200023 BFGS: 86 16:43:57 -213.556305 1.198654 BFGS: 87 16:43:58 -213.706061 1.197240 BFGS: 88 16:43:58 -213.854220 1.195890 BFGS: 89 16:43:59 -214.000850 1.194401 BFGS: 90 16:44:00 -214.146022 1.192881 BFGS: 91 16:44:01 -214.289807 1.191420 BFGS: 92 16:44:02 -214.432286 1.190143 BFGS: 93 16:44:02 -214.573483 1.188641 BFGS: 94 16:44:03 -214.713528 1.187128 BFGS: 95 16:44:04 -214.852424 1.185501 BFGS: 96 16:44:05 -214.990309 1.183869 BFGS: 97 16:44:05 -215.127244 1.182224 BFGS: 98 16:44:06 -215.263304 1.180576 BFGS: 99 16:44:06 -215.398550 1.178933 BFGS: 100 16:44:06 -215.533045 1.177277 BFGS: 101 16:44:06 -215.666866 1.175713 BFGS: 102 16:44:07 -215.800040 1.174052 BFGS: 103 16:44:08 -215.932655 1.172390 BFGS: 104 16:44:08 -216.064772 1.170730 BFGS: 105 16:44:09 -216.196449 1.169077 BFGS: 106 16:44:10 -216.327740 1.167442 BFGS: 107 16:44:11 -216.458689 1.165834 BFGS: 108 16:44:13 -216.589342 1.164220 BFGS: 109 16:44:13 -216.719751 1.162573 BFGS: 110 16:44:13 -216.849979 1.161318 BFGS: 111 16:44:14 -216.980030 1.160084 BFGS: 112 16:44:14 -217.109895 1.158441 BFGS: 113 16:44:15 -217.239701 1.156804 BFGS: 114 16:44:16 -217.369463 1.155169 BFGS: 115 16:44:16 -217.499212 1.153536 BFGS: 116 16:44:17 -217.628980 1.152034 BFGS: 117 16:44:17 -217.758775 1.150444 BFGS: 118 16:44:18 -217.888635 1.148890 BFGS: 119 16:44:18 -218.018564 1.147261 BFGS: 120 16:44:21 -218.148591 1.145629 BFGS: 121 16:44:22 -218.278744 1.143994 BFGS: 122 16:44:24 -218.409060 1.142420 BFGS: 123 16:44:26 -218.539512 1.140740 BFGS: 124 16:44:27 -218.670136 1.139204 BFGS: 125 16:44:29 -218.800911 1.137576 BFGS: 126 16:44:30 -218.931870 1.135964 BFGS: 127 16:44:31 -219.063018 1.134376 BFGS: 128 16:44:32 -219.194366 1.132732 BFGS: 129 16:44:33 -219.325907 1.131078 BFGS: 130 16:44:34 -219.457652 1.129448 BFGS: 131 16:44:34 -219.589611 1.127761 BFGS: 132 16:44:35 -219.721801 1.126065 BFGS: 133 16:44:37 -219.854222 1.124361 BFGS: 134 16:44:39 -219.986878 1.122689 BFGS: 135 16:44:40 -220.119764 1.121040 BFGS: 136 16:44:40 -220.252895 1.119367 BFGS: 137 16:44:41 -220.386280 1.117675 BFGS: 138 16:44:41 -220.519884 1.115923 BFGS: 139 16:44:42 -220.653737 1.114180 BFGS: 140 16:44:43 -220.787836 1.112406 BFGS: 141 16:44:43 -220.922185 1.110629 BFGS: 142 16:44:44 -221.056768 1.108832 BFGS: 143 16:44:45 -221.191598 1.107024 BFGS: 144 16:44:46 -221.326680 1.105208 BFGS: 145 16:44:47 -221.462001 1.103389 BFGS: 146 16:44:48 -221.597567 1.101575 BFGS: 147 16:44:49 -221.733374 1.099779 BFGS: 148 16:44:50 -221.869421 1.097937 BFGS: 149 16:44:52 -222.005695 1.096050 BFGS: 150 16:44:53 -222.142213 1.094216 BFGS: 151 16:44:53 -222.278986 1.092589 BFGS: 152 16:44:54 -222.416029 1.090991 BFGS: 153 16:44:55 -222.553397 1.091170 BFGS: 154 16:44:56 -222.690580 1.089172 BFGS: 155 16:44:58 -222.828114 1.087181 BFGS: 156 16:44:59 -222.965929 1.085186 BFGS: 157 16:45:00 -223.104005 1.083220 BFGS: 158 16:45:00 -223.242316 1.081219 BFGS: 159 16:45:00 -223.380868 1.079228 BFGS: 160 16:45:01 -223.519654 1.077185 BFGS: 161 16:45:02 -223.658666 1.075129 BFGS: 162 16:45:03 -223.797902 1.073176 BFGS: 163 16:45:03 -223.937368 1.071097 BFGS: 164 16:45:04 -224.077040 1.069012 BFGS: 165 16:45:05 -224.216918 1.066896 BFGS: 166 16:45:06 -224.357007 1.064765 BFGS: 167 16:45:07 -224.497321 1.062682 BFGS: 168 16:45:07 -224.637841 1.060523 BFGS: 169 16:45:08 -224.778557 1.058389 BFGS: 170 16:45:09 -224.919460 1.056197 BFGS: 171 16:45:09 -225.060564 1.053992 BFGS: 172 16:45:10 -225.201854 1.051769 BFGS: 173 16:45:10 -225.343336 1.049531 BFGS: 174 16:45:11 -225.485008 1.047277 BFGS: 175 16:45:12 -225.626868 1.045008 BFGS: 176 16:45:12 -225.768912 1.042723 BFGS: 177 16:45:13 -225.911137 1.040423 BFGS: 178 16:45:14 -226.053552 1.038405 BFGS: 179 16:45:14 -226.196153 1.041544 BFGS: 180 16:45:15 -226.338927 1.044893 BFGS: 181 16:45:15 -226.481871 1.048181 BFGS: 182 16:45:16 -226.624979 1.051434 BFGS: 183 16:45:17 -226.768270 1.054602 BFGS: 184 16:45:17 -226.911689 1.057901 BFGS: 185 16:45:18 -227.055315 1.061614 BFGS: 186 16:45:19 -227.199067 1.064669 BFGS: 187 16:45:20 -227.342994 1.067728 BFGS: 188 16:45:20 -227.487092 1.070312 BFGS: 189 16:45:21 -227.631328 1.073961 BFGS: 190 16:45:22 -227.775768 1.077196 BFGS: 191 16:45:23 -227.920369 1.080266 BFGS: 192 16:45:23 -228.065121 1.083181 BFGS: 193 16:45:23 -228.209998 1.086045 BFGS: 194 16:45:24 -228.355048 1.088746 BFGS: 195 16:45:24 -228.500235 1.091609 BFGS: 196 16:45:25 -228.645517 1.094431 BFGS: 197 16:45:25 -228.790953 1.097001 BFGS: 198 16:45:26 -228.936498 1.099908 BFGS: 199 16:45:26 -229.082203 1.102993 BFGS: 200 16:45:27 -229.228019 1.105774 BFGS: 201 16:45:27 -229.373993 1.108600 BFGS: 202 16:45:28 -229.520132 1.111488 BFGS: 203 16:45:28 -229.666414 1.114279 BFGS: 204 16:45:29 -229.812833 1.116997 BFGS: 205 16:45:29 -229.959378 1.119681 BFGS: 206 16:45:30 -230.106041 1.122356 BFGS: 207 16:45:30 -230.252827 1.124997 BFGS: 208 16:45:30 -230.399727 1.127636 BFGS: 209 16:45:30 -230.546750 1.130246 BFGS: 210 16:45:31 -230.693836 1.132806 BFGS: 211 16:45:31 -230.841038 1.135352 BFGS: 212 16:45:31 -230.988357 1.137626 BFGS: 213 16:45:31 -231.135747 1.140282 BFGS: 214 16:45:31 -231.283245 1.142836 BFGS: 215 16:45:31 -231.430852 1.145324 BFGS: 216 16:45:32 -231.578556 1.147814 BFGS: 217 16:45:32 -231.726343 1.150319 BFGS: 218 16:45:32 -231.874240 1.152754 BFGS: 219 16:45:32 -232.022237 1.155158 BFGS: 220 16:45:32 -232.170329 1.157544 BFGS: 221 16:45:33 -232.318511 1.159909 BFGS: 222 16:45:33 -232.466784 1.162256 BFGS: 223 16:45:34 -232.615151 1.164581 BFGS: 224 16:45:34 -232.763594 1.166886 BFGS: 225 16:45:35 -232.912124 1.169166 BFGS: 226 16:45:35 -233.060726 1.171441 BFGS: 227 16:45:36 -233.209389 1.173696 BFGS: 228 16:45:37 -233.358121 1.175931 BFGS: 229 16:45:37 -233.506923 1.178146 BFGS: 230 16:45:37 -233.655795 1.180353 BFGS: 231 16:45:38 -233.804732 1.182530 BFGS: 232 16:45:39 -233.953705 1.184707 BFGS: 233 16:45:40 -234.102747 1.186839 BFGS: 234 16:45:40 -234.251840 1.188972 BFGS: 235 16:45:40 -234.400973 1.191055 BFGS: 236 16:45:41 -234.550150 1.193138 BFGS: 237 16:45:41 -234.699377 1.195208 BFGS: 238 16:45:41 -234.848644 1.197275 BFGS: 239 16:45:42 -234.997949 1.199293 BFGS: 240 16:45:42 -235.147307 1.201113 BFGS: 241 16:45:42 -235.296697 1.203226 BFGS: 242 16:45:43 -235.446120 1.205245 BFGS: 243 16:45:44 -235.595577 1.207210 BFGS: 244 16:45:44 -235.745057 1.209147 BFGS: 245 16:45:45 -235.894560 1.211062 BFGS: 246 16:45:46 -236.044098 1.212922 BFGS: 247 16:45:46 -236.193666 1.214737 BFGS: 248 16:45:47 -236.343188 1.217158 BFGS: 249 16:45:47 -236.492688 1.218939 BFGS: 250 16:45:48 -236.642213 1.220716 BFGS: 251 16:45:48 -236.791757 1.222482 BFGS: 252 16:45:49 -236.941310 1.224243 BFGS: 253 16:45:49 -237.090880 1.225993 BFGS: 254 16:45:50 -237.240449 1.227747 BFGS: 255 16:45:50 -237.390007 1.231296 BFGS: 256 16:45:51 -237.539549 1.234817 BFGS: 257 16:45:51 -237.689064 1.238322 BFGS: 258 16:45:52 -237.838560 1.241799 BFGS: 259 16:45:52 -237.988034 1.245260 BFGS: 260 16:45:53 -238.137497 1.248691 BFGS: 261 16:45:54 -238.286873 1.252094 BFGS: 262 16:45:55 -238.436235 1.255474 BFGS: 263 16:45:55 -238.585581 1.258829 BFGS: 264 16:45:56 -238.734882 1.262159 BFGS: 265 16:45:57 -238.884168 1.265464 BFGS: 266 16:45:57 -239.033476 1.268751 BFGS: 267 16:45:58 -239.182755 1.272007 BFGS: 268 16:45:59 -239.331989 1.275246 BFGS: 269 16:46:00 -239.481166 1.278459 BFGS: 270 16:46:00 -239.630279 1.281647 BFGS: 271 16:46:01 -239.779318 1.284809 BFGS: 272 16:46:02 -239.928289 1.287944 BFGS: 273 16:46:03 -240.077187 1.291071 BFGS: 274 16:46:04 -240.226012 1.294153 BFGS: 275 16:46:05 -240.374754 1.297210 BFGS: 276 16:46:06 -240.523395 1.300239 BFGS: 277 16:46:07 -240.671964 1.303313 BFGS: 278 16:46:08 -240.820467 1.306293 BFGS: 279 16:46:08 -240.968860 1.309244 BFGS: 280 16:46:09 -241.117154 1.312167 BFGS: 281 16:46:10 -241.265353 1.315062 BFGS: 282 16:46:10 -241.413396 1.318027 BFGS: 283 16:46:11 -241.561361 1.320872 BFGS: 284 16:46:11 -241.709244 1.323704 BFGS: 285 16:46:12 -241.856994 1.326494 BFGS: 286 16:46:13 -242.004637 1.329258 BFGS: 287 16:46:13 -242.152165 1.331995 BFGS: 288 16:46:14 -242.299579 1.334703 BFGS: 289 16:46:14 -242.446873 1.337383 BFGS: 290 16:46:14 -242.594048 1.340038 BFGS: 291 16:46:15 -242.741079 1.342665 BFGS: 292 16:46:16 -242.887966 1.345254 BFGS: 293 16:46:16 -243.034740 1.347815 BFGS: 294 16:46:17 -243.181381 1.350357 BFGS: 295 16:46:18 -243.327876 1.352880 BFGS: 296 16:46:18 -243.474234 1.355371 BFGS: 297 16:46:19 -243.620437 1.357827 BFGS: 298 16:46:20 -243.766487 1.360252 BFGS: 299 16:46:20 -243.912361 1.362646 BFGS: 300 16:46:21 -244.058075 1.365100 BFGS: 301 16:46:21 -244.203621 1.367421 BFGS: 302 16:46:22 -244.348991 1.369709 BFGS: 303 16:46:23 -244.494174 1.371963 BFGS: 304 16:46:23 -244.639215 1.374182 BFGS: 305 16:46:24 -244.784113 1.376390 BFGS: 306 16:46:25 -244.928793 1.378526 BFGS: 307 16:46:25 -245.073295 1.380654 BFGS: 308 16:46:26 -245.217491 1.382736 BFGS: 309 16:46:27 -245.361503 1.384789 BFGS: 310 16:46:28 -245.505332 1.386804 BFGS: 311 16:46:29 -245.648983 1.388781 BFGS: 312 16:46:29 -245.792345 1.390710 BFGS: 313 16:46:30 -245.935534 1.392614 BFGS: 314 16:46:31 -246.078542 1.394496 BFGS: 315 16:46:31 -246.221338 1.396325 BFGS: 316 16:46:32 -246.363929 1.398146 BFGS: 317 16:46:33 -246.506302 1.399881 BFGS: 318 16:46:33 -246.648461 1.401572 BFGS: 319 16:46:34 -246.790403 1.403218 BFGS: 320 16:46:34 -246.932119 1.404818 BFGS: 321 16:46:35 -247.073627 1.406381 BFGS: 322 16:46:35 -247.214904 1.407900 BFGS: 323 16:46:35 -247.355947 1.409294 BFGS: 324 16:46:36 -247.496648 1.410719 BFGS: 325 16:46:37 -247.637145 1.412101 BFGS: 326 16:46:37 -247.777372 1.413442 BFGS: 327 16:46:38 -247.917370 1.414696 BFGS: 328 16:46:39 -248.057116 1.415941 BFGS: 329 16:46:40 -248.196615 1.417130 BFGS: 330 16:46:41 -248.335865 1.418272 BFGS: 331 16:46:41 -248.474846 1.419356 BFGS: 332 16:46:42 -248.613569 1.420383 BFGS: 333 16:46:43 -248.752023 1.421356 BFGS: 334 16:46:43 -248.890201 1.422268 BFGS: 335 16:46:44 -249.028096 1.423123 BFGS: 336 16:46:44 -249.165721 1.423871 BFGS: 337 16:46:45 -249.303011 1.424615 BFGS: 338 16:46:46 -249.440020 1.425297 BFGS: 339 16:46:46 -249.576745 1.425915 BFGS: 340 16:46:47 -249.713178 1.426474 BFGS: 341 16:46:47 -249.849319 1.426965 BFGS: 342 16:46:48 -249.985103 1.427399 BFGS: 343 16:46:48 -250.120583 1.427765 BFGS: 344 16:46:48 -250.255761 1.427837 BFGS: 345 16:46:49 -250.390580 1.428080 BFGS: 346 16:46:49 -250.525101 1.428256 BFGS: 347 16:46:49 -250.659305 1.428345 BFGS: 348 16:46:49 -250.793189 1.428318 BFGS: 349 16:46:49 -250.926758 1.428302 BFGS: 350 16:46:49 -251.060001 1.428380 BFGS: 351 16:46:50 -251.192907 1.428140 BFGS: 352 16:46:50 -251.325468 1.427860 BFGS: 353 16:46:50 -251.457692 1.427500 BFGS: 354 16:46:50 -251.589566 1.427058 BFGS: 355 16:46:50 -251.721096 1.426533 BFGS: 356 16:46:50 -251.852182 1.425911 BFGS: 357 16:46:51 -251.982927 1.425232 BFGS: 358 16:46:51 -252.113324 1.424467 BFGS: 359 16:46:51 -252.243350 1.423616 BFGS: 360 16:46:51 -252.373017 1.422676 BFGS: 361 16:46:51 -252.502333 1.421642 BFGS: 362 16:46:52 -252.631240 1.420540 BFGS: 363 16:46:52 -252.759745 1.419334 BFGS: 364 16:46:52 -252.887879 1.418030 BFGS: 365 16:46:53 -253.015660 1.416629 BFGS: 366 16:46:53 -253.143000 1.415155 BFGS: 367 16:46:53 -253.269939 1.413573 BFGS: 368 16:46:53 -253.396493 1.411881 BFGS: 369 16:46:54 -253.522597 1.410085 BFGS: 370 16:46:54 -253.648314 1.408182 BFGS: 371 16:46:54 -253.773631 1.406168 BFGS: 372 16:46:54 -253.898511 1.404046 BFGS: 373 16:46:55 -254.022994 1.401809 BFGS: 374 16:46:55 -254.147065 1.399463 BFGS: 375 16:46:56 -254.270702 1.396998 BFGS: 376 16:46:56 -254.393896 1.394388 BFGS: 377 16:46:57 -254.516660 1.391696 BFGS: 378 16:46:57 -254.638973 1.388881 BFGS: 379 16:46:57 -254.760819 1.385938 BFGS: 380 16:46:58 -254.882227 1.382867 BFGS: 381 16:46:58 -255.003190 1.379664 BFGS: 382 16:46:59 -255.123692 1.376329 BFGS: 383 16:46:59 -255.243734 1.372862 BFGS: 384 16:46:59 -255.363315 1.369256 BFGS: 385 16:47:00 -255.482433 1.365511 BFGS: 386 16:47:00 -255.601074 1.361623 BFGS: 387 16:47:00 -255.719247 1.357591 BFGS: 388 16:47:00 -255.836892 1.353418 BFGS: 389 16:47:00 -255.954073 1.349095 BFGS: 390 16:47:00 -256.070786 1.344640 BFGS: 391 16:47:01 -256.187013 1.340024 BFGS: 392 16:47:01 -256.302736 1.335251 BFGS: 393 16:47:01 -256.417971 1.330340 BFGS: 394 16:47:01 -256.532712 1.325238 BFGS: 395 16:47:01 -256.646958 1.319968 BFGS: 396 16:47:02 -256.760626 1.314532 BFGS: 397 16:47:02 -256.873813 1.308928 BFGS: 398 16:47:02 -256.986498 1.303146 BFGS: 399 16:47:02 -257.098698 1.297180 BFGS: 400 16:47:03 -257.210347 1.291029 BFGS: 401 16:47:03 -257.321377 1.284668 BFGS: 402 16:47:03 -257.431935 1.278160 BFGS: 403 16:47:04 -257.541969 1.271471 BFGS: 404 16:47:05 -257.651509 1.264577 BFGS: 405 16:47:05 -257.760551 1.257598 BFGS: 406 16:47:06 -257.869065 1.250273 BFGS: 407 16:47:06 -257.977074 1.242737 BFGS: 408 16:47:06 -258.084573 1.234985 BFGS: 409 16:47:07 -258.191543 1.227013 BFGS: 410 16:47:07 -258.297994 1.218813 BFGS: 411 16:47:07 -258.403920 1.210376 BFGS: 412 16:47:08 -258.509324 1.201698 BFGS: 413 16:47:08 -258.614206 1.192771 BFGS: 414 16:47:08 -258.718564 1.183590 BFGS: 415 16:47:09 -258.822401 1.174148 BFGS: 416 16:47:09 -258.925719 1.164442 BFGS: 417 16:47:09 -259.028525 1.154472 BFGS: 418 16:47:10 -259.130805 1.144214 BFGS: 419 16:47:10 -259.232588 1.133666 BFGS: 420 16:47:11 -259.333762 1.122830 BFGS: 421 16:47:11 -259.434414 1.111731 BFGS: 422 16:47:12 -259.534587 1.100317 BFGS: 423 16:47:12 -259.634245 1.089010 BFGS: 424 16:47:13 -259.733355 1.076901 BFGS: 425 16:47:13 -259.831977 1.064449 BFGS: 426 16:47:14 -259.930112 1.051633 BFGS: 427 16:47:14 -260.027742 1.038442 BFGS: 428 16:47:14 -260.124877 1.024864 BFGS: 429 16:47:15 -260.221524 1.010882 BFGS: 430 16:47:15 -260.317689 0.996477 BFGS: 431 16:47:15 -260.413371 0.981631 BFGS: 432 16:47:15 -260.508566 0.966322 BFGS: 433 16:47:16 -260.603290 0.950530 BFGS: 434 16:47:16 -260.697543 0.934228 BFGS: 435 16:47:17 -260.791353 0.917397 BFGS: 436 16:47:17 -260.884625 0.900010 BFGS: 437 16:47:18 -260.977446 0.882042 BFGS: 438 16:47:19 -261.069834 0.863436 BFGS: 439 16:47:19 -261.161780 0.844153 BFGS: 440 16:47:20 -261.253311 0.824138 BFGS: 441 16:47:20 -261.344440 0.803336 BFGS: 442 16:47:20 -261.435190 0.781682 BFGS: 443 16:47:21 -261.525558 0.759114 BFGS: 444 16:47:21 -261.615573 0.735591 BFGS: 445 16:47:22 -261.705280 0.710936 BFGS: 446 16:47:22 -261.794704 0.685008 BFGS: 447 16:47:23 -261.883882 0.657686 BFGS: 448 16:47:23 -261.972863 0.628786 BFGS: 449 16:47:23 -262.061805 0.598048 BFGS: 450 16:47:23 -262.150734 0.565182 BFGS: 451 16:47:24 -262.239946 0.529711 BFGS: 452 16:47:24 -262.329718 0.490999 BFGS: 453 16:47:24 -262.420489 0.448093 BFGS: 454 16:47:24 -262.513025 0.448115 BFGS: 455 16:47:24 -262.608802 0.450604 BFGS: 456 16:47:24 -262.711144 0.449349 BFGS: 457 16:47:25 -262.828126 0.438281 BFGS: 458 16:47:25 -262.910933 0.411957 BFGS: 459 16:47:25 -262.975279 0.384625 BFGS: 460 16:47:25 -263.026744 0.362853 BFGS: 461 16:47:26 -263.073827 0.343163 BFGS: 462 16:47:26 -263.117933 0.324650 BFGS: 463 16:47:26 -263.159430 0.307028 BFGS: 464 16:47:26 -263.198413 0.289674 BFGS: 465 16:47:26 -263.234948 0.272595 BFGS: 466 16:47:27 -263.269074 0.255804 BFGS: 467 16:47:27 -263.300824 0.239285 BFGS: 468 16:47:27 -263.330232 0.222960 BFGS: 469 16:47:28 -263.357329 0.206942 BFGS: 470 16:47:28 -263.382136 0.191079 BFGS: 471 16:47:28 -263.404698 0.175451 BFGS: 472 16:47:29 -263.425039 0.159987 BFGS: 473 16:47:29 -263.443203 0.144782 BFGS: 474 16:47:30 -263.459239 0.130178 BFGS: 475 16:47:30 -263.473197 0.115447 BFGS: 476 16:47:31 -263.485170 0.109952 BFGS: 477 16:47:31 -263.495276 0.106384 BFGS: 478 16:47:31 -263.503707 0.101876 BFGS: 479 16:47:31 -263.510810 0.109897 BFGS: 480 16:47:32 -263.517363 0.117399 BFGS: 481 16:47:32 -263.524902 0.123235 BFGS: 482 16:47:32 -263.535185 0.123978 BFGS: 483 16:47:32 -263.552117 0.115156 BFGS: 484 16:47:32 -263.560555 0.105923 BFGS: 485 16:47:33 -263.566561 0.096856 BFGS: 486 16:47:33 -263.570750 0.098868 BFGS: 487 16:47:33 -263.573436 0.110842 BFGS: 488 16:47:33 -263.575969 0.116169 BFGS: 489 16:47:33 -263.581363 0.118724 BFGS: 490 16:47:33 -263.585406 0.111895 BFGS: 491 16:47:33 -263.587900 0.101653 BFGS: 492 16:47:33 -263.589771 0.096618 BFGS: 493 16:47:34 -263.592553 0.101584 BFGS: 494 16:47:34 -263.597037 0.104891 BFGS: 495 16:47:34 -263.603192 0.103846 BFGS: 496 16:47:34 -263.607285 0.098626 BFGS: 497 16:47:34 -263.610723 0.091920 BFGS: 498 16:47:34 -263.614172 0.094984 BFGS: 499 16:47:34 -263.618365 0.096984 BFGS: 500 16:47:35 -263.623738 0.093761 BFGS: 501 16:47:35 -263.629147 0.086697 BFGS: 502 16:47:35 -263.633715 0.078899 BFGS: 503 16:47:35 -263.637857 0.071445 BFGS: 504 16:47:35 -263.641721 0.071415 BFGS: 505 16:47:36 -263.645393 0.071158 BFGS: 506 16:47:36 -263.648951 0.070503 BFGS: 507 16:47:36 -263.652467 0.071089 BFGS: 508 16:47:36 -263.656009 0.073785 BFGS: 509 16:47:36 -263.659649 0.075887 BFGS: 510 16:47:36 -263.663438 0.077323 BFGS: 511 16:47:37 -263.667418 0.078016 BFGS: 512 16:47:37 -263.671618 0.077901 BFGS: 513 16:47:37 -263.675961 0.076978 BFGS: 514 16:47:37 -263.680329 0.075258 BFGS: 515 16:47:38 -263.684763 0.072807 BFGS: 516 16:47:38 -263.689251 0.069719 BFGS: 517 16:47:38 -263.693780 0.067402 BFGS: 518 16:47:38 -263.698377 0.071422 BFGS: 519 16:47:39 -263.703009 0.073608 BFGS: 520 16:47:39 -263.707636 0.073990 BFGS: 521 16:47:40 -263.712207 0.072513 BFGS: 522 16:47:40 -263.716675 0.069114 BFGS: 523 16:47:40 -263.720975 0.063671 BFGS: 524 16:47:41 -263.725038 0.057997 BFGS: 525 16:47:42 -263.728721 0.050494 BFGS: 526 16:47:42 -263.731842 0.039939 BFGS: 527 16:47:42 -263.734395 0.031195 BFGS: 528 16:47:43 -263.736299 0.027414 BFGS: 529 16:47:43 -263.737457 0.024407 BFGS: 530 16:47:44 -263.738780 0.024747 BFGS: 531 16:47:44 -263.739300 0.022390 BFGS: 532 16:47:45 -263.739695 0.017652 BFGS: 533 16:47:45 -263.740066 0.016593 BFGS: 534 16:47:45 -263.740387 0.017622 BFGS: 535 16:47:46 -263.740555 0.018368 BFGS: 536 16:47:46 -263.740667 0.018539 BFGS: 537 16:47:46 -263.740802 0.018201 BFGS: 538 16:47:46 -263.740992 0.017223 BFGS: 539 16:47:47 -263.741182 0.015818 BFGS: 540 16:47:47 -263.741345 0.017548 BFGS: 541 16:47:47 -263.741515 0.018488 BFGS: 542 16:47:47 -263.741715 0.018372 BFGS: 543 16:47:48 -263.741949 0.018771 BFGS: 544 16:47:48 -263.742183 0.015566 BFGS: 545 16:47:48 -263.742310 0.014954 BFGS: 546 16:47:48 -263.742659 0.015955 BFGS: 547 16:47:48 -263.742877 0.016214 BFGS: 548 16:47:49 -263.743331 0.015910 BFGS: 549 16:47:49 -263.743589 0.014754 BFGS: 550 16:47:49 -263.743754 0.013284 BFGS: 551 16:47:49 -263.743858 0.012069 BFGS: 552 16:47:49 -263.743955 0.011099 BFGS: 553 16:47:50 -263.744034 0.010733 BFGS: 554 16:47:50 -263.744104 0.010902 BFGS: 555 16:47:50 -263.744177 0.011385 BFGS: 556 16:47:51 -263.744253 0.011899 BFGS: 557 16:47:51 -263.744312 0.012034 BFGS: 558 16:47:52 -263.744353 0.011733 BFGS: 559 16:47:52 -263.744394 0.011140 BFGS: 560 16:47:52 -263.744458 0.010156 BFGS: 561 16:47:53 -263.744553 0.008885 BFGS: 562 16:47:53 -263.744662 0.008732 BFGS: 563 16:47:53 -263.744760 0.009113 BFGS: 564 16:47:54 -263.744845 0.009512 BFGS: 565 16:47:54 -263.744931 0.008271 BFGS: 566 16:47:55 -263.745018 0.008433 BFGS: 567 16:47:55 -263.745092 0.008685 BFGS: 568 16:47:55 -263.745152 0.009932 BFGS: 569 16:47:56 -263.745207 0.009138 BFGS: 570 16:47:56 -263.745264 0.010242 BFGS: 571 16:47:56 -263.745318 0.011471 BFGS: 572 16:47:57 -263.745370 0.010731 BFGS: 573 16:47:57 -263.745427 0.008185 BFGS: 574 16:47:57 -263.745487 0.004417 BFGS: 575 16:47:58 -263.745536 0.003719 BFGS: 576 16:47:58 -263.745568 0.004623 BFGS: 577 16:47:58 -263.745590 0.004653 BFGS: 578 16:47:59 -263.745611 0.003737 BFGS: 579 16:47:59 -263.745628 0.002679 BFGS: 580 16:48:00 -263.745639 0.003087 BFGS: 581 16:48:00 -263.745644 0.002385 BFGS: 582 16:48:00 -263.745648 0.001683 BFGS: 583 16:48:01 -263.745651 0.001402 BFGS: 584 16:48:01 -263.745653 0.001182 BFGS: 585 16:48:02 -263.745654 0.001029 BFGS: 586 16:48:02 -263.745655 0.000706 BFGS: 587 16:48:02 -263.745656 0.000629 BFGS: 588 16:48:03 -263.745656 0.000518 BFGS: 589 16:48:03 -263.745656 0.000373 BFGS: 590 16:48:03 -263.745657 0.000242 BFGS: 591 16:48:04 -263.745657 0.000150 BFGS: 592 16:48:04 -263.745657 0.000132 BFGS: 593 16:48:04 -263.745657 0.000090 BFGS: 594 16:48:05 -263.745657 0.000045 BFGS: 595 16:48:05 -263.745657 0.000022 BFGS: 596 16:48:05 -263.745657 0.000019 BFGS: 597 16:48:05 -263.745657 0.000019 BFGS: 598 16:48:06 -263.745657 0.000022 BFGS: 599 16:48:06 -263.745657 0.000017 BFGS: 600 16:48:06 -263.745657 0.000010 BFGS: 601 16:48:07 -263.745657 0.000007 BFGS: 602 16:48:07 -263.745657 0.000004 BFGS: 603 16:48:07 -263.745657 0.000002 BFGS: 604 16:48:08 -263.745657 0.000002 BFGS: 605 16:48:08 -263.745657 0.000002 BFGS: 606 16:48:09 -263.745657 0.000001 BFGS: 607 16:48:09 -263.745657 0.000001 BFGS: 608 16:48:09 -263.745657 0.000000 BFGS: 609 16:48:10 -263.745657 0.000000 BFGS: 610 16:48:10 -263.745657 0.000000 BFGS: 611 16:48:10 -263.745657 0.000000 BFGS: 612 16:48:11 -263.745657 0.000000 BFGS: 613 16:48:11 -263.745657 0.000000 BFGS: 614 16:48:12 -263.745657 0.000000 BFGS: 615 16:48:12 -263.745657 0.000000 BFGS: 616 16:48:12 -263.745657 0.000000 BFGS: 617 16:48:12 -263.745657 0.000000 BFGS: 618 16:48:13 -263.745657 0.000000 BFGS: 619 16:48:13 -263.745657 0.000000 BFGS: 620 16:48:13 -263.745657 0.000000 BFGS: 621 16:48:14 -263.745657 0.000000 BFGS: 622 16:48:14 -263.745657 0.000000 BFGS: 623 16:48:14 -263.745657 0.000000 BFGS: 624 16:48:15 -263.745657 0.000000 BFGS: 625 16:48:15 -263.745657 0.000000 BFGS: 626 16:48:15 -263.745657 0.000000 BFGS: 627 16:48:16 -263.745657 0.000000 BFGS: 628 16:48:16 -263.745657 0.000000 BFGS: 629 16:48:17 -263.745657 0.000000 BFGS: 630 16:48:17 -263.745657 0.000000 BFGS: 631 16:48:17 -263.745657 0.000000 BFGS: 632 16:48:18 -263.745657 0.000000 BFGS: 633 16:48:18 -263.745657 0.000000 BFGS: 634 16:48:18 -263.745657 0.000000 BFGS: 635 16:48:19 -263.745657 0.000000 BFGS: 636 16:48:19 -263.745657 0.000000 Minimization converged after 636 steps. Maximum force component: 8.622478129779658e-09 eV/Angstrom Maximum stress component: 1.3834175387521314e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.88414628e-01 8.97419894e-01 8.20912722e-01] [8.11585372e-01 1.02580106e-01 3.20912722e-01] [8.11585372e-01 8.97419894e-01 6.79087278e-01] [1.88414628e-01 1.02580106e-01 1.79087278e-01] [6.88414628e-01 3.97419894e-01 8.20912722e-01] [3.11585372e-01 6.02580106e-01 3.20912722e-01] [3.11585372e-01 3.97419894e-01 6.79087278e-01] [6.88414628e-01 6.02580106e-01 1.79087278e-01] [8.11585372e-01 1.02580106e-01 1.79087278e-01] [1.88414628e-01 8.97419894e-01 6.79087278e-01] [1.88414628e-01 1.02580106e-01 3.20912722e-01] [8.11585372e-01 8.97419894e-01 8.20912722e-01] [3.11585372e-01 6.02580106e-01 1.79087278e-01] [6.88414628e-01 3.97419894e-01 6.79087278e-01] [6.88414628e-01 6.02580106e-01 3.20912722e-01] [3.11585372e-01 3.97419894e-01 8.20912722e-01] [1.00000000e+00 7.79135644e-03 2.50000000e-01] [1.00000000e+00 9.92208644e-01 7.50000000e-01] [5.00000000e-01 5.07791356e-01 2.50000000e-01] [5.00000000e-01 4.92208644e-01 7.50000000e-01] [1.00000000e+00 8.24418358e-01 8.75990193e-01] [1.00000000e+00 1.75581642e-01 3.75990193e-01] [1.00000000e+00 8.24418358e-01 6.24009807e-01] [1.00000000e+00 1.75581642e-01 1.24009807e-01] [5.00000000e-01 3.24418358e-01 8.75990193e-01] [5.00000000e-01 6.75581642e-01 3.75990193e-01] [5.00000000e-01 3.24418358e-01 6.24009807e-01] [5.00000000e-01 6.75581642e-01 1.24009807e-01] [1.00000000e+00 7.12463436e-01 4.83081825e-01] [1.00000000e+00 2.87536564e-01 9.83081825e-01] [1.00000000e+00 7.12463436e-01 1.69181749e-02] [1.00000000e+00 2.87536564e-01 5.16918175e-01] [5.00000000e-01 2.12463436e-01 4.83081825e-01] [5.00000000e-01 7.87536564e-01 9.83081825e-01] [5.00000000e-01 2.12463436e-01 1.69181749e-02] [5.00000000e-01 7.87536564e-01 5.16918175e-01] [1.00000000e+00 5.29263007e-01 8.74306610e-01] [1.00000000e+00 4.70736993e-01 3.74306610e-01] [1.00000000e+00 5.29263007e-01 6.25693390e-01] [1.00000000e+00 4.70736993e-01 1.25693390e-01] [5.00000000e-01 2.92630069e-02 8.74306610e-01] [5.00000000e-01 9.70736993e-01 3.74306610e-01] [5.00000000e-01 2.92630069e-02 6.25693390e-01] [5.00000000e-01 9.70736993e-01 1.25693390e-01] [1.89060397e-01 8.32941086e-01 2.50000000e-01] [8.10939603e-01 1.67058914e-01 7.50000000e-01] [8.10939603e-01 8.32941086e-01 2.50000000e-01] [1.89060397e-01 1.67058914e-01 7.50000000e-01] [6.89060397e-01 3.32941086e-01 2.50000000e-01] [3.10939603e-01 6.67058914e-01 7.50000000e-01] [3.10939603e-01 3.32941086e-01 2.50000000e-01] [6.89060397e-01 6.67058914e-01 7.50000000e-01] [6.27587393e-01 5.70359299e-02 2.50000000e-01] [3.72412607e-01 9.42964070e-01 7.50000000e-01] [3.72412607e-01 5.70359299e-02 2.50000000e-01] [6.27587393e-01 9.42964070e-01 7.50000000e-01] [1.27587393e-01 5.57035930e-01 2.50000000e-01] [8.72412607e-01 4.42964070e-01 7.50000000e-01] [8.72412607e-01 5.57035930e-01 2.50000000e-01] [1.27587393e-01 4.42964070e-01 7.50000000e-01] [1.81086023e-01 8.58491221e-01 9.75515124e-01] [8.18913977e-01 1.41508779e-01 4.75515124e-01] [8.18913977e-01 8.58491221e-01 5.24484876e-01] [1.81086023e-01 1.41508779e-01 2.44848756e-02] [6.81086023e-01 3.58491221e-01 9.75515124e-01] [3.18913977e-01 6.41508779e-01 4.75515124e-01] [3.18913977e-01 3.58491221e-01 5.24484876e-01] [6.81086023e-01 6.41508779e-01 2.44848756e-02] [8.18913977e-01 1.41508779e-01 2.44848756e-02] [1.81086023e-01 8.58491221e-01 5.24484876e-01] [1.81086023e-01 1.41508779e-01 4.75515124e-01] [8.18913977e-01 8.58491221e-01 9.75515124e-01] [3.18913977e-01 6.41508779e-01 2.44848756e-02] [6.81086023e-01 3.58491221e-01 5.24484876e-01] [6.81086023e-01 6.41508779e-01 4.75515124e-01] [3.18913977e-01 3.58491221e-01 9.75515124e-01] [7.00480741e-01 1.24492713e-01 8.77707038e-01] [2.99519259e-01 8.75507287e-01 3.77707038e-01] [2.99519259e-01 1.24492713e-01 6.22292962e-01] [7.00480741e-01 8.75507287e-01 1.22292962e-01] [2.00480741e-01 6.24492713e-01 8.77707038e-01] [7.99519259e-01 3.75507287e-01 3.77707038e-01] [7.99519259e-01 6.24492713e-01 6.22292962e-01] [2.00480741e-01 3.75507287e-01 1.22292962e-01] [2.99519259e-01 8.75507287e-01 1.22292962e-01] [7.00480741e-01 1.24492713e-01 6.22292962e-01] [7.00480741e-01 8.75507287e-01 3.77707038e-01] [2.99519259e-01 1.24492713e-01 8.77707038e-01] [7.99519259e-01 3.75507287e-01 1.22292962e-01] [2.00480741e-01 6.24492713e-01 6.22292962e-01] [2.00480741e-01 3.75507287e-01 3.77707038e-01] [7.99519259e-01 6.24492713e-01 8.77707038e-01] [1.00000000e+00 0.00000000e+00 3.71580015e-16] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.71580015e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.65668561e-01 3.11775613e-37 3.71580015e-16] [6.34331439e-01 6.18686949e-38 5.00000000e-01] [8.65668561e-01 5.00000000e-01 3.71580015e-16] [1.34331439e-01 5.00000000e-01 5.00000000e-01] [6.34331439e-01 0.00000000e+00 3.71580015e-16] [3.65668561e-01 0.00000000e+00 5.00000000e-01] [1.34331439e-01 5.00000000e-01 3.71580015e-16] [8.65668561e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 7.39763492e-01 3.17163154e-01] [1.00000000e+00 2.60236508e-01 8.17163154e-01] [1.00000000e+00 7.39763492e-01 1.82836846e-01] [1.00000000e+00 2.60236508e-01 6.82836846e-01] [5.00000000e-01 2.39763492e-01 3.17163154e-01] [5.00000000e-01 7.60236508e-01 8.17163154e-01] [5.00000000e-01 2.39763492e-01 1.82836846e-01] [5.00000000e-01 7.60236508e-01 6.82836846e-01] [4.07766708e-01 7.93209895e-01 2.50000000e-01] [5.92233292e-01 2.06790105e-01 7.50000000e-01] [5.92233292e-01 7.93209895e-01 2.50000000e-01] [4.07766708e-01 2.06790105e-01 7.50000000e-01] [9.07766708e-01 2.93209895e-01 2.50000000e-01] [9.22332921e-02 7.06790105e-01 7.50000000e-01] [9.22332921e-02 2.93209895e-01 2.50000000e-01] [9.07766708e-01 7.06790105e-01 7.50000000e-01] [3.48370259e-01 8.35507757e-01 8.91163113e-01] [6.51629741e-01 1.64492243e-01 3.91163113e-01] [6.51629741e-01 8.35507757e-01 6.08836887e-01] [3.48370259e-01 1.64492243e-01 1.08836887e-01] [8.48370259e-01 3.35507757e-01 8.91163113e-01] [1.51629741e-01 6.64492243e-01 3.91163113e-01] [1.51629741e-01 3.35507757e-01 6.08836887e-01] [8.48370259e-01 6.64492243e-01 1.08836887e-01] [6.51629741e-01 1.64492243e-01 1.08836887e-01] [3.48370259e-01 8.35507757e-01 6.08836887e-01] [3.48370259e-01 1.64492243e-01 3.91163113e-01] [6.51629741e-01 8.35507757e-01 8.91163113e-01] [1.51629741e-01 6.64492243e-01 1.08836887e-01] [8.48370259e-01 3.35507757e-01 6.08836887e-01] [8.48370259e-01 6.64492243e-01 3.91163113e-01] [1.51629741e-01 3.35507757e-01 8.91163113e-01] [9.04478291e-01 8.62589396e-02 8.91683497e-01] [9.55217089e-02 9.13741060e-01 3.91683497e-01] [9.55217089e-02 8.62589396e-02 6.08316503e-01] [9.04478291e-01 9.13741060e-01 1.08316503e-01] [4.04478291e-01 5.86258940e-01 8.91683497e-01] [5.95521709e-01 4.13741060e-01 3.91683497e-01] [5.95521709e-01 5.86258940e-01 6.08316503e-01] [4.04478291e-01 4.13741060e-01 1.08316503e-01] [9.55217089e-02 9.13741060e-01 1.08316503e-01] [9.04478291e-01 8.62589396e-02 6.08316503e-01] [9.04478291e-01 9.13741060e-01 3.91683497e-01] [9.55217089e-02 8.62589396e-02 8.91683497e-01] [5.95521709e-01 4.13741060e-01 1.08316503e-01] [4.04478291e-01 5.86258940e-01 6.08316503e-01] [4.04478291e-01 4.13741060e-01 3.91683497e-01] [5.95521709e-01 5.86258940e-01 8.91683497e-01]] cellpar = Cell([[12.248219307915663, -3.761957759518607e-37, 0.0], [-4.827379166330248e-37, 8.800024947493183, 0.0], [0.0, 0.0, 16.836756881358024]]) forces = [[ 5.81447443e-10 -2.05613171e-09 -3.52615373e-09] [-5.81447443e-10 2.05613171e-09 -3.52615373e-09] [-5.81447443e-10 -2.05613171e-09 3.52615373e-09] [ 5.81447443e-10 2.05613171e-09 3.52615373e-09] [ 5.81447443e-10 -2.05613171e-09 -3.52615373e-09] [-5.81447443e-10 2.05613171e-09 -3.52615373e-09] [-5.81447443e-10 -2.05613171e-09 3.52615373e-09] [ 5.81447443e-10 2.05613171e-09 3.52615373e-09] [-5.81447443e-10 2.05613171e-09 3.52615373e-09] [ 5.81447443e-10 -2.05613171e-09 3.52615373e-09] [ 5.81447443e-10 2.05613171e-09 -3.52615373e-09] [-5.81447443e-10 -2.05613171e-09 -3.52615373e-09] [-5.81447443e-10 2.05613171e-09 3.52615373e-09] [ 5.81447443e-10 -2.05613171e-09 3.52615373e-09] [ 5.81447443e-10 2.05613171e-09 -3.52615373e-09] [-5.81447443e-10 -2.05613171e-09 -3.52615373e-09] [ 1.34882789e-46 -2.45883297e-09 6.22587153e-31] [-1.34882789e-46 2.45883297e-09 -4.15058102e-31] [ 1.34882789e-46 -2.45883297e-09 -6.22587153e-31] [-1.34882789e-46 2.45883297e-09 4.15058102e-31] [ 1.66235862e-46 -3.03038084e-09 8.23921180e-11] [-1.66235862e-46 3.03038084e-09 8.23921180e-11] [ 1.66235862e-46 -3.03038084e-09 -8.23921180e-11] [-1.66235862e-46 3.03038084e-09 -8.23921180e-11] [ 1.66235862e-46 -3.03038084e-09 8.23921180e-11] [-1.66235862e-46 3.03038084e-09 8.23921180e-11] [ 1.66235862e-46 -3.03038084e-09 -8.23921180e-11] [-1.66235862e-46 3.03038084e-09 -8.23921180e-11] [-1.96564272e-46 3.58324971e-09 -8.62247813e-09] [ 1.96564272e-46 -3.58324971e-09 -8.62247813e-09] [-1.96564272e-46 3.58324971e-09 8.62247813e-09] [ 1.96564272e-46 -3.58324971e-09 8.62247813e-09] [-1.96564272e-46 3.58324971e-09 -8.62247813e-09] [ 1.96564272e-46 -3.58324971e-09 -8.62247813e-09] [-1.96564272e-46 3.58324971e-09 8.62247813e-09] [ 1.96564272e-46 -3.58324971e-09 8.62247813e-09] [-3.94576182e-46 7.19288899e-09 -2.54581682e-09] [ 3.94576182e-46 -7.19288899e-09 -2.54581682e-09] [-3.94576182e-46 7.19288899e-09 2.54581682e-09] [ 3.94576182e-46 -7.19288899e-09 2.54581682e-09] [-3.94576182e-46 7.19288899e-09 -2.54581682e-09] [ 3.94576182e-46 -7.19288899e-09 -2.54581682e-09] [-3.94576182e-46 7.19288899e-09 2.54581682e-09] [ 3.94576182e-46 -7.19288899e-09 2.54581682e-09] [-2.25151464e-09 -2.53013623e-09 -1.03764526e-31] [ 2.25151464e-09 2.53013623e-09 0.00000000e+00] [ 2.25151464e-09 -2.53013623e-09 -5.18822628e-31] [-2.25151464e-09 2.53013623e-09 0.00000000e+00] [-2.25151464e-09 -2.53013623e-09 1.03764526e-31] [ 2.25151464e-09 2.53013623e-09 0.00000000e+00] [ 2.25151464e-09 -2.53013623e-09 -2.07529051e-31] [-2.25151464e-09 2.53013623e-09 0.00000000e+00] [-6.20103422e-09 -3.40829147e-10 0.00000000e+00] [ 6.20103422e-09 3.40829147e-10 0.00000000e+00] [ 6.20103422e-09 -3.40829147e-10 0.00000000e+00] [-6.20103422e-09 3.40829147e-10 0.00000000e+00] [-6.20103422e-09 -3.40829147e-10 0.00000000e+00] [ 6.20103422e-09 3.40829147e-10 0.00000000e+00] [ 6.20103422e-09 -3.40829147e-10 0.00000000e+00] [-6.20103422e-09 3.40829147e-10 0.00000000e+00] [-6.67030871e-09 -6.49620800e-09 -5.69127865e-09] [ 6.67030871e-09 6.49620800e-09 -5.69127865e-09] [ 6.67030871e-09 -6.49620800e-09 5.69127865e-09] [-6.67030871e-09 6.49620800e-09 5.69127865e-09] [-6.67030871e-09 -6.49620800e-09 -5.69127865e-09] [ 6.67030871e-09 6.49620800e-09 -5.69127865e-09] [ 6.67030871e-09 -6.49620800e-09 5.69127865e-09] [-6.67030871e-09 6.49620800e-09 5.69127865e-09] [ 6.67030871e-09 6.49620800e-09 5.69127865e-09] [-6.67030871e-09 -6.49620800e-09 5.69127865e-09] [-6.67030871e-09 6.49620800e-09 -5.69127865e-09] [ 6.67030871e-09 -6.49620800e-09 -5.69127865e-09] [ 6.67030871e-09 6.49620800e-09 5.69127865e-09] [-6.67030871e-09 -6.49620800e-09 5.69127865e-09] [-6.67030871e-09 6.49620800e-09 -5.69127865e-09] [ 6.67030871e-09 -6.49620800e-09 -5.69127865e-09] [-2.35651928e-09 -7.09387831e-10 -1.69796081e-09] [ 2.35651928e-09 7.09387831e-10 -1.69796081e-09] [ 2.35651928e-09 -7.09387831e-10 1.69796081e-09] [-2.35651928e-09 7.09387831e-10 1.69796081e-09] [-2.35651928e-09 -7.09387831e-10 -1.69796081e-09] [ 2.35651928e-09 7.09387831e-10 -1.69796081e-09] [ 2.35651928e-09 -7.09387831e-10 1.69796081e-09] [-2.35651928e-09 7.09387831e-10 1.69796081e-09] [ 2.35651928e-09 7.09387831e-10 1.69796081e-09] [-2.35651928e-09 -7.09387831e-10 1.69796081e-09] [-2.35651928e-09 7.09387831e-10 -1.69796081e-09] [ 2.35651928e-09 -7.09387831e-10 -1.69796081e-09] [ 2.35651928e-09 7.09387831e-10 1.69796081e-09] [-2.35651928e-09 -7.09387831e-10 1.69796081e-09] [-2.35651928e-09 7.09387831e-10 -1.69796081e-09] [ 2.35651928e-09 -7.09387831e-10 -1.69796081e-09] [ 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] [ 4.13292114e-09 -1.26939879e-46 0.00000000e+00] [-4.13292114e-09 8.67749456e-31 3.11293577e-31] [ 4.13292114e-09 -1.26939879e-46 0.00000000e+00] [-4.13292114e-09 6.50812092e-31 0.00000000e+00] [-4.13292114e-09 1.26939879e-46 0.00000000e+00] [ 4.13292114e-09 -8.67749456e-31 -3.11293577e-31] [-4.13292114e-09 1.26939879e-46 0.00000000e+00] [ 4.13292114e-09 -6.50812092e-31 0.00000000e+00] [ 3.71885644e-47 -6.77925398e-10 1.42926809e-09] [-3.71885644e-47 6.77925398e-10 1.42926809e-09] [ 3.71885644e-47 -6.77925398e-10 -1.42926809e-09] [-3.71885644e-47 6.77925398e-10 -1.42926809e-09] [ 3.71885644e-47 -6.77925398e-10 1.42926809e-09] [-3.71885644e-47 6.77925398e-10 1.42926809e-09] [ 3.71885644e-47 -6.77925398e-10 -1.42926809e-09] [-3.71885644e-47 6.77925398e-10 -1.42926809e-09] [ 8.88410424e-10 -4.78566946e-09 0.00000000e+00] [-8.88410424e-10 4.78566946e-09 0.00000000e+00] [-8.88410424e-10 -4.78566946e-09 0.00000000e+00] [ 8.88410424e-10 4.78566946e-09 0.00000000e+00] [ 8.88410424e-10 -4.78566946e-09 0.00000000e+00] [-8.88410424e-10 4.78566946e-09 0.00000000e+00] [-8.88410424e-10 -4.78566946e-09 0.00000000e+00] [ 8.88410424e-10 4.78566946e-09 0.00000000e+00] [ 9.83171838e-10 -7.48393914e-10 3.11414097e-09] [-9.83171838e-10 7.48393914e-10 3.11414097e-09] [-9.83171838e-10 -7.48393914e-10 -3.11414097e-09] [ 9.83171838e-10 7.48393914e-10 -3.11414097e-09] [ 9.83171838e-10 -7.48393914e-10 3.11414097e-09] [-9.83171838e-10 7.48393914e-10 3.11414097e-09] [-9.83171838e-10 -7.48393914e-10 -3.11414097e-09] [ 9.83171838e-10 7.48393914e-10 -3.11414097e-09] [-9.83171838e-10 7.48393914e-10 -3.11414097e-09] [ 9.83171838e-10 -7.48393914e-10 -3.11414097e-09] [ 9.83171838e-10 7.48393914e-10 3.11414097e-09] [-9.83171838e-10 -7.48393914e-10 3.11414097e-09] [-9.83171838e-10 7.48393914e-10 -3.11414097e-09] [ 9.83171838e-10 -7.48393914e-10 -3.11414097e-09] [ 9.83171838e-10 7.48393914e-10 3.11414097e-09] [-9.83171838e-10 -7.48393914e-10 3.11414097e-09] [ 1.86750567e-09 -8.07055234e-10 2.80421376e-10] [-1.86750567e-09 8.07055234e-10 2.80421376e-10] [-1.86750567e-09 -8.07055234e-10 -2.80421376e-10] [ 1.86750567e-09 8.07055234e-10 -2.80421376e-10] [ 1.86750567e-09 -8.07055234e-10 2.80421376e-10] [-1.86750567e-09 8.07055234e-10 2.80421376e-10] [-1.86750567e-09 -8.07055234e-10 -2.80421376e-10] [ 1.86750567e-09 8.07055234e-10 -2.80421376e-10] [-1.86750567e-09 8.07055234e-10 -2.80421376e-10] [ 1.86750567e-09 -8.07055234e-10 -2.80421376e-10] [ 1.86750567e-09 8.07055234e-10 2.80421376e-10] [-1.86750567e-09 -8.07055234e-10 2.80421376e-10] [-1.86750567e-09 8.07055234e-10 -2.80421376e-10] [ 1.86750567e-09 -8.07055234e-10 -2.80421376e-10] [ 1.86750567e-09 8.07055234e-10 2.80421376e-10] [-1.86750567e-09 -8.07055234e-10 2.80421376e-10]] stress = [8.96020813e-11 8.20269022e-11 1.38341754e-10 0.00000000e+00 0.00000000e+00 2.59792730e-48] energy per atom = -1.735168793799992 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0