element(s): ['Al', 'Si'] AFLOW prototype label: A4B19_aP46_1_8a_38a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6084', '0.97006146', '0.95127446', '95.7125', '92.4774', '90.4563', '0.50277435', '0.024073291', '0.77718269', '0.25063214', '0.49593196', '0.98895158', '0.98475109', '0.090129285', '0.29149967', '0.68723994', '0.9503155', '0.12191536', '0.87775369', '0.69965119', '0.95002963', '0.63432136', '0.53243144', '0.8235473', '0.50235783', '0.18207167', '0.3919171', '0.99915704', '0.73677181', '0.49123281', '0.11195535', '0.6838596', '0.95211182', '0.99724524', '0.84854921', '0.28321972', '0.8945612', '0.33151204', '0.016659791', '0.11551604', '0.30570976', '0.027824974', '0.71375129', '0.052402879', '0.90464191', '0.30458459', '0.012880447', '0.8927423', '0.29902284', '0.97935493', '0.12058144', '0.0030083762', '0.90901906', '0.68413577', '0.0070854377', '0.13982712', '0.69286987', '0.1912385', '0.37836231', '0.50641152', '0.60623479', '0.47585205', '0.20227448', '0.3830877', '0.46934841', '0.19486592', '0.39836733', '0.5331677', '0.81060806', '0.48917912', '0.79851622', '0.38239284', '0.4984218', '0.81894695', '0.620268', '0.50145962', '0.2069761', '0.63751649', '0.80310111', '0.61084848', '0.511289', '0.80586663', '0.377458', '0.4962645', '0.19472804', '0.6065315', '0.49016391', '0.68815747', '0.33107066', '0.68246423', '0.99719872', '0.25385835', '0.49744896', '0.49153559', '0.97314617', '0.2483807', '0.76020221', '0.51868967', '0.044330128', '0.17826496', '0.16576734', '0.1895582', '0.80702031', '0.75351561', '0.18636423', '0.82922616', '0.21723301', '0.81111174', '0.18186724', '0.83040682', '0.80105359', '0.66827942', '0.66718214', '0.33509062', '0.31477224', '0.30451602', '0.32494143', '0.68181303', '0.29449534', '0.30198275', '0.32292009', '0.69373997', '0.6751306', '0.82380966', '0.87123103', '0.80592561', '0.191697', '0.19958362', '0.82806881', '0.17995283', '0.78938524', '0.1633857', '0.81053813', '0.17557564', '0.148794', '0.31872222', '0.33224053', '0.69861783', '0.68699112', '0.71287603', '0.68779847', '0.30962916', '0.66498791', '0.30643397'] model name: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.50277435 0.02407329 0.77718269] [0.25063214 0.49593196 0.98895158] [0.98475109 0.09012929 0.29149967] [0.68723994 0.9503155 0.12191536] [0.87775369 0.69965119 0.95002963] [0.63432136 0.53243144 0.8235473 ] [0.50235783 0.18207167 0.3919171 ] [0.99915704 0.73677181 0.49123281] [0.11195535 0.6838596 0.95211182] [0.99724524 0.84854921 0.28321972] [0.8945612 0.33151204 0.01665979] [0.11551604 0.30570976 0.02782497] [0.71375129 0.05240288 0.90464191] [0.30458459 0.01288045 0.8927423 ] [0.29902284 0.97935493 0.12058144] [0.00300838 0.90901906 0.68413577] [0.00708544 0.13982712 0.69286987] [0.1912385 0.37836231 0.50641152] [0.60623479 0.47585205 0.20227448] [0.3830877 0.46934841 0.19486592] [0.39836733 0.5331677 0.81060806] [0.48917912 0.79851622 0.38239284] [0.4984218 0.81894695 0.620268 ] [0.50145962 0.2069761 0.63751649] [0.80310111 0.61084848 0.511289 ] [0.80586663 0.377458 0.4962645 ] [0.19472804 0.6065315 0.49016391] [0.68815747 0.33107066 0.68246423] [0.99719872 0.25385835 0.49744896] [0.49153559 0.97314617 0.2483807 ] [0.76020221 0.51868967 0.04433013] [0.17826496 0.16576734 0.1895582 ] [0.80702031 0.75351561 0.18636423] [0.82922616 0.21723301 0.81111174] [0.18186724 0.83040682 0.80105359] [0.66827942 0.66718214 0.33509062] [0.31477224 0.30451602 0.32494143] [0.68181303 0.29449534 0.30198275] [0.32292009 0.69373997 0.6751306 ] [0.82380966 0.87123103 0.80592561] [0.191697 0.19958362 0.82806881] [0.17995283 0.78938524 0.1633857 ] [0.81053813 0.17557564 0.148794 ] [0.31872222 0.33224053 0.69861783] [0.68699112 0.71287603 0.68779847] [0.30962916 0.66498791 0.30643397]] spacegroup = 1 cell = [[10.6084, 0, 0], [-0.08195442043434, 10.290473658339, 0], [-0.43620826627194, -1.0079818323569, 10.031553579784]] ========================================= Step Time Energy fmax BFGS: 0 18:15:19 -161.663402 4.2203 BFGS: 1 18:15:19 -164.411018 3.0059 BFGS: 2 18:15:20 -165.861932 2.1515 BFGS: 3 18:15:20 -166.828709 1.5765 BFGS: 4 18:15:20 -167.541304 1.4093 BFGS: 5 18:15:20 -168.052878 1.2583 BFGS: 6 18:15:20 -168.403325 1.1349 BFGS: 7 18:15:20 -168.669888 1.0338 BFGS: 8 18:15:20 -168.897465 0.9495 BFGS: 9 18:15:20 -169.108937 0.8772 BFGS: 10 18:15:20 -169.314106 0.8129 BFGS: 11 18:15:20 -169.516364 0.8108 BFGS: 12 18:15:20 -169.716304 0.8178 BFGS: 13 18:15:20 -169.913305 0.8108 BFGS: 14 18:15:20 -170.106271 0.7930 BFGS: 15 18:15:20 -170.293963 0.7725 BFGS: 16 18:15:20 -170.475151 0.7492 BFGS: 17 18:15:20 -170.648672 0.7262 BFGS: 18 18:15:20 -170.813479 0.6976 BFGS: 19 18:15:20 -170.968625 0.6602 BFGS: 20 18:15:20 -171.113225 0.6134 BFGS: 21 18:15:20 -171.246558 0.5567 BFGS: 22 18:15:20 -171.368052 0.4899 BFGS: 23 18:15:20 -171.477203 0.4489 BFGS: 24 18:15:21 -171.573590 0.4124 BFGS: 25 18:15:21 -171.654217 0.3671 BFGS: 26 18:15:21 -171.713649 0.7454 BFGS: 27 18:15:21 -171.795393 0.5648 BFGS: 28 18:15:21 -171.870565 0.5352 BFGS: 29 18:15:21 -171.922646 0.4835 BFGS: 30 18:15:21 -172.038314 0.4248 BFGS: 31 18:15:21 -172.099688 0.4418 BFGS: 32 18:15:21 -172.139535 0.4112 BFGS: 33 18:15:21 -172.180117 0.2652 BFGS: 34 18:15:21 -172.208613 0.4267 BFGS: 35 18:15:21 -172.246871 0.3664 BFGS: 36 18:15:21 -172.265719 0.3605 BFGS: 37 18:15:21 -172.285056 0.3302 BFGS: 38 18:15:21 -172.304569 0.2932 BFGS: 39 18:15:21 -172.317467 0.3128 BFGS: 40 18:15:21 -172.337118 0.3244 BFGS: 41 18:15:21 -172.356487 0.2436 BFGS: 42 18:15:21 -172.376647 0.2307 BFGS: 43 18:15:21 -172.393550 0.2233 BFGS: 44 18:15:21 -172.406730 0.2302 BFGS: 45 18:15:21 -172.420215 0.2764 BFGS: 46 18:15:21 -172.433292 0.2243 BFGS: 47 18:15:21 -172.445576 0.1971 BFGS: 48 18:15:22 -172.457237 0.1943 BFGS: 49 18:15:22 -172.468976 0.1829 BFGS: 50 18:15:22 -172.482206 0.2200 BFGS: 51 18:15:22 -172.496902 0.2040 BFGS: 52 18:15:22 -172.511148 0.2475 BFGS: 53 18:15:22 -172.524900 0.2524 BFGS: 54 18:15:22 -172.538100 0.2568 BFGS: 55 18:15:22 -172.530227 2.0732 BFGS: 56 18:15:22 -172.569697 0.3006 BFGS: 57 18:15:22 -172.582249 0.2812 BFGS: 58 18:15:22 -172.605918 0.3918 BFGS: 59 18:15:22 -172.629426 0.4099 BFGS: 60 18:15:22 -172.649355 0.4205 BFGS: 61 18:15:22 -172.669580 0.7253 BFGS: 62 18:15:22 -172.710677 1.2493 BFGS: 63 18:15:22 -172.757849 1.5413 BFGS: 64 18:15:22 -172.791966 1.0022 BFGS: 65 18:15:22 -172.804713 0.4227 BFGS: 66 18:15:22 -172.830014 0.3644 BFGS: 67 18:15:22 -172.865693 0.3287 BFGS: 68 18:15:22 -172.890986 0.2102 BFGS: 69 18:15:22 -172.909970 0.3042 BFGS: 70 18:15:22 -172.926732 0.3132 BFGS: 71 18:15:23 -172.943525 0.3865 BFGS: 72 18:15:23 -172.953486 1.2803 BFGS: 73 18:15:23 -172.969403 0.7717 BFGS: 74 18:15:23 -172.988275 0.2595 BFGS: 75 18:15:23 -173.007385 0.2526 BFGS: 76 18:15:23 -173.032807 0.3031 BFGS: 77 18:15:23 -173.054927 0.3408 BFGS: 78 18:15:23 -173.076329 0.3644 BFGS: 79 18:15:23 -173.100526 0.3455 BFGS: 80 18:15:23 -173.122402 0.2888 BFGS: 81 18:15:23 -173.142873 0.2361 BFGS: 82 18:15:23 -173.160873 0.2534 BFGS: 83 18:15:23 -173.178124 0.2606 BFGS: 84 18:15:23 -173.197469 0.2605 BFGS: 85 18:15:23 -173.216990 0.2897 BFGS: 86 18:15:23 -173.238456 0.2963 BFGS: 87 18:15:23 -173.260648 0.5141 BFGS: 88 18:15:23 -173.281334 0.4706 BFGS: 89 18:15:23 -173.304136 0.2467 BFGS: 90 18:15:23 -173.319907 0.2533 BFGS: 91 18:15:23 -173.337173 0.2393 BFGS: 92 18:15:23 -173.352822 0.2564 BFGS: 93 18:15:24 -173.370629 0.2679 BFGS: 94 18:15:24 -173.395778 0.2916 BFGS: 95 18:15:24 -173.422739 0.3187 BFGS: 96 18:15:24 -173.437128 0.2771 BFGS: 97 18:15:24 -173.461620 0.5082 BFGS: 98 18:15:24 -173.472669 0.2321 BFGS: 99 18:15:24 -173.484638 0.2225 BFGS: 100 18:15:24 -173.495239 0.2081 BFGS: 101 18:15:24 -173.506586 0.2047 BFGS: 102 18:15:24 -173.515622 0.2648 BFGS: 103 18:15:24 -173.525156 0.2212 BFGS: 104 18:15:24 -173.533256 0.1672 BFGS: 105 18:15:24 -173.543077 0.1672 BFGS: 106 18:15:24 -173.551099 0.1269 BFGS: 107 18:15:24 -173.557706 0.1158 BFGS: 108 18:15:24 -173.564048 0.1210 BFGS: 109 18:15:24 -173.569371 0.1366 BFGS: 110 18:15:24 -173.574655 0.1122 BFGS: 111 18:15:24 -173.579759 0.1195 BFGS: 112 18:15:24 -173.585004 0.1256 BFGS: 113 18:15:24 -173.590194 0.1259 BFGS: 114 18:15:24 -173.595041 0.1157 BFGS: 115 18:15:25 -173.618288 1.8292 BFGS: 116 18:15:25 -173.681587 3.0163 BFGS: 117 18:15:25 -173.728913 2.6928 BFGS: 118 18:15:25 -173.788851 1.9025 BFGS: 119 18:15:25 -173.880370 1.1457 BFGS: 120 18:15:25 -173.949676 0.7407 BFGS: 121 18:15:25 -173.990844 0.4903 BFGS: 122 18:15:25 -174.031229 0.7158 BFGS: 123 18:15:25 -174.056394 0.8443 BFGS: 124 18:15:25 -174.079803 0.8738 BFGS: 125 18:15:25 -174.109991 0.8078 BFGS: 126 18:15:25 -174.129194 0.6672 BFGS: 127 18:15:25 -174.148258 0.5222 BFGS: 128 18:15:25 -174.164828 0.4302 BFGS: 129 18:15:25 -174.179258 0.3414 BFGS: 130 18:15:25 -174.191350 0.3131 BFGS: 131 18:15:25 -174.200561 0.3420 BFGS: 132 18:15:25 -174.208202 0.3307 BFGS: 133 18:15:25 -174.216309 0.3333 BFGS: 134 18:15:25 -174.223696 0.2991 BFGS: 135 18:15:25 -174.232208 0.2906 BFGS: 136 18:15:25 -174.239574 0.2501 BFGS: 137 18:15:25 -174.249507 0.2436 BFGS: 138 18:15:26 -174.259961 0.2434 BFGS: 139 18:15:26 -174.270186 0.6599 BFGS: 140 18:15:26 -174.317165 1.6197 BFGS: 141 18:15:26 -174.487758 1.2627 BFGS: 142 18:15:26 -174.555744 1.4106 BFGS: 143 18:15:26 -174.615893 1.1348 BFGS: 144 18:15:26 -174.700745 1.3963 BFGS: 145 18:15:26 -174.743726 0.7883 BFGS: 146 18:15:26 -174.796725 0.7456 BFGS: 147 18:15:26 -174.847160 0.5658 BFGS: 148 18:15:26 -174.875835 0.4350 BFGS: 149 18:15:26 -174.899011 0.5260 BFGS: 150 18:15:26 -174.913096 0.4571 BFGS: 151 18:15:26 -174.941225 0.4712 BFGS: 152 18:15:26 -174.966873 0.4875 BFGS: 153 18:15:26 -174.998044 0.5526 BFGS: 154 18:15:26 -175.019577 0.3451 BFGS: 155 18:15:26 -175.048712 1.5566 BFGS: 156 18:15:26 -175.067005 0.3010 BFGS: 157 18:15:26 -175.080698 0.3665 BFGS: 158 18:15:26 -175.104951 0.4945 BFGS: 159 18:15:26 -175.117256 0.2737 BFGS: 160 18:15:26 -175.127101 0.2261 BFGS: 161 18:15:27 -175.143192 0.2470 BFGS: 162 18:15:27 -175.153546 0.3012 BFGS: 163 18:15:27 -175.164587 0.2451 BFGS: 164 18:15:27 -175.174236 0.1852 BFGS: 165 18:15:27 -175.181695 0.1807 BFGS: 166 18:15:27 -175.188299 0.1766 BFGS: 167 18:15:27 -175.194984 0.4045 BFGS: 168 18:15:27 -175.201107 0.2276 BFGS: 169 18:15:27 -175.207559 0.2311 BFGS: 170 18:15:27 -175.215131 0.1707 BFGS: 171 18:15:27 -175.223139 0.1696 BFGS: 172 18:15:27 -175.232492 0.1936 BFGS: 173 18:15:27 -175.240677 0.2361 BFGS: 174 18:15:27 -175.247580 0.1685 BFGS: 175 18:15:27 -175.253265 0.1265 BFGS: 176 18:15:27 -175.259495 0.1261 BFGS: 177 18:15:27 -175.266676 0.1319 BFGS: 178 18:15:27 -175.274529 0.2287 BFGS: 179 18:15:27 -175.281833 0.1623 BFGS: 180 18:15:27 -175.290237 0.2149 BFGS: 181 18:15:27 -175.298136 0.1563 BFGS: 182 18:15:27 -175.305418 0.1691 BFGS: 183 18:15:28 -175.312002 0.1628 BFGS: 184 18:15:28 -175.317286 0.1358 BFGS: 185 18:15:28 -175.322217 0.1490 BFGS: 186 18:15:28 -175.327110 0.1484 BFGS: 187 18:15:28 -175.331749 0.1289 BFGS: 188 18:15:28 -175.335700 0.1089 BFGS: 189 18:15:28 -175.339200 0.1134 BFGS: 190 18:15:28 -175.342500 0.1168 BFGS: 191 18:15:28 -175.345795 0.0986 BFGS: 192 18:15:28 -175.349109 0.0995 BFGS: 193 18:15:28 -175.352283 0.0932 BFGS: 194 18:15:28 -175.355090 0.0950 BFGS: 195 18:15:28 -175.357709 0.0875 BFGS: 196 18:15:28 -175.360383 0.0877 BFGS: 197 18:15:28 -175.363070 0.0944 BFGS: 198 18:15:28 -175.365810 0.0895 BFGS: 199 18:15:28 -175.368848 0.0911 BFGS: 200 18:15:28 -175.372161 0.1036 BFGS: 201 18:15:28 -175.375299 0.0902 BFGS: 202 18:15:28 -175.377785 0.0782 BFGS: 203 18:15:28 -175.379575 0.0776 BFGS: 204 18:15:28 -175.380954 0.0740 BFGS: 205 18:15:28 -175.382176 0.0705 BFGS: 206 18:15:29 -175.383244 0.0679 BFGS: 207 18:15:29 -175.384115 0.0643 BFGS: 208 18:15:29 -175.384865 0.0598 BFGS: 209 18:15:29 -175.385588 0.0687 BFGS: 210 18:15:29 -175.386319 0.0717 BFGS: 211 18:15:29 -175.388457 0.2440 BFGS: 212 18:15:29 -175.395461 0.6178 BFGS: 213 18:15:29 -175.402402 0.6315 BFGS: 214 18:15:29 -175.426611 0.6213 BFGS: 215 18:15:29 -175.472088 0.4344 BFGS: 216 18:15:29 -175.502215 0.2721 BFGS: 217 18:15:29 -175.519175 0.2336 BFGS: 218 18:15:29 -175.561094 0.8839 BFGS: 219 18:15:29 -175.644898 0.4340 BFGS: 220 18:15:29 -175.681442 0.4029 BFGS: 221 18:15:29 -175.697691 0.2634 BFGS: 222 18:15:29 -175.709726 0.2502 BFGS: 223 18:15:29 -175.717073 0.1723 BFGS: 224 18:15:29 -175.725994 0.1612 BFGS: 225 18:15:29 -175.730307 0.1384 BFGS: 226 18:15:29 -175.733713 0.1182 BFGS: 227 18:15:29 -175.736266 0.1065 BFGS: 228 18:15:29 -175.739009 0.1131 BFGS: 229 18:15:30 -175.741439 0.1257 BFGS: 230 18:15:30 -175.743690 0.1308 BFGS: 231 18:15:30 -175.745797 0.1212 BFGS: 232 18:15:30 -175.748011 0.1031 BFGS: 233 18:15:30 -175.750370 0.1126 BFGS: 234 18:15:30 -175.752664 0.1207 BFGS: 235 18:15:30 -175.754715 0.1138 BFGS: 236 18:15:30 -175.756435 0.1047 BFGS: 237 18:15:30 -175.757758 0.1084 BFGS: 238 18:15:30 -175.758851 0.1180 BFGS: 239 18:15:30 -175.759950 0.1221 BFGS: 240 18:15:30 -175.761231 0.1296 BFGS: 241 18:15:30 -175.762691 0.1354 BFGS: 242 18:15:30 -175.764095 0.1347 BFGS: 243 18:15:30 -175.765303 0.1297 BFGS: 244 18:15:30 -175.766440 0.1241 BFGS: 245 18:15:30 -175.767718 0.1186 BFGS: 246 18:15:30 -175.769180 0.1125 BFGS: 247 18:15:30 -175.770636 0.1055 BFGS: 248 18:15:30 -175.771975 0.0992 BFGS: 249 18:15:30 -175.773321 0.0943 BFGS: 250 18:15:30 -175.774736 0.0905 BFGS: 251 18:15:31 -175.776029 0.0866 BFGS: 252 18:15:31 -175.777125 0.0825 BFGS: 253 18:15:31 -175.778148 0.0878 BFGS: 254 18:15:31 -175.779265 0.0909 BFGS: 255 18:15:31 -175.780555 0.0842 BFGS: 256 18:15:31 -175.781866 0.0759 BFGS: 257 18:15:31 -175.783031 0.0783 BFGS: 258 18:15:31 -175.784085 0.0808 BFGS: 259 18:15:31 -175.785131 0.0825 BFGS: 260 18:15:31 -175.786137 0.0824 BFGS: 261 18:15:31 -175.787001 0.0812 BFGS: 262 18:15:31 -175.787706 0.0801 BFGS: 263 18:15:31 -175.788322 0.0799 BFGS: 264 18:15:31 -175.788886 0.0801 BFGS: 265 18:15:31 -175.789425 0.0798 BFGS: 266 18:15:31 -175.789974 0.0785 BFGS: 267 18:15:31 -175.790593 0.0762 BFGS: 268 18:15:31 -175.791364 0.0733 BFGS: 269 18:15:31 -175.792611 0.0838 BFGS: 270 18:15:31 -175.793051 0.1234 BFGS: 271 18:15:31 -175.794445 0.0802 BFGS: 272 18:15:31 -175.795896 0.0742 BFGS: 273 18:15:31 -175.798488 0.0855 BFGS: 274 18:15:32 -175.799566 0.0878 BFGS: 275 18:15:32 -175.801028 0.0890 BFGS: 276 18:15:32 -175.801852 0.0844 BFGS: 277 18:15:32 -175.802665 0.0803 BFGS: 278 18:15:32 -175.803291 0.0774 BFGS: 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0.0000 BFGS: 5683 18:21:05 -177.121845 0.0000 BFGS: 5684 18:21:05 -177.121845 0.0000 BFGS: 5685 18:21:05 -177.121845 0.0000 BFGS: 5686 18:21:06 -177.121845 0.0000 BFGS: 5687 18:21:06 -177.121845 0.0000 BFGS: 5688 18:21:06 -177.121845 0.0000 BFGS: 5689 18:21:06 -177.121845 0.0000 BFGS: 5690 18:21:06 -177.121845 0.0000 BFGS: 5691 18:21:06 -177.121845 0.0000 BFGS: 5692 18:21:06 -177.121845 0.0000 BFGS: 5693 18:21:06 -177.121845 0.0000 BFGS: 5694 18:21:06 -177.121845 0.0000 BFGS: 5695 18:21:06 -177.121845 0.0000 BFGS: 5696 18:21:06 -177.121845 0.0000 BFGS: 5697 18:21:06 -177.121845 0.0000 BFGS: 5698 18:21:07 -177.121845 0.0000 BFGS: 5699 18:21:07 -177.121845 0.0000 BFGS: 5700 18:21:07 -177.121845 0.0000 BFGS: 5701 18:21:07 -177.121845 0.0000 BFGS: 5702 18:21:07 -177.121845 0.0000 BFGS: 5703 18:21:07 -177.121845 0.0000 BFGS: 5704 18:21:07 -177.121845 0.0000 BFGS: 5705 18:21:07 -177.121845 0.0000 BFGS: 5706 18:21:07 -177.121845 0.0000 BFGS: 5707 18:21:07 -177.121845 0.0000 Minimization converged after 5707 steps. Maximum force component: 9.466277856233074e-09 eV/Angstrom Maximum stress component: 5.0447022033616456e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.57342369 0.95885644 0.77469748] [0.1700396 0.49467945 0.91993388] [0.99966455 0.02555437 0.37105765] [0.67816515 0.94104597 0.07183039] [0.89479489 0.62081979 0.8588833 ] [0.60223588 0.65476846 0.80397091] [0.50969405 0.07614173 0.47821242] [0.94774141 0.78819524 0.47335653] [0.09510032 0.73666861 0.94356305] [0.86965519 0.85964938 0.23163311] [0.88263185 0.31732514 0.07524736] [0.13415467 0.31958459 0.09063456] [0.73871372 0.09782162 0.89809962] [0.35055983 0.00643019 0.92333906] [0.24946015 0.99375532 0.14487371] [0.03336513 0.96416625 0.64108376] [0.05172206 0.17276001 0.71917575] [0.23666707 0.40032066 0.53536329] [0.57269147 0.42475722 0.19375778] [0.32252245 0.46342072 0.1666444 ] [0.40200884 0.54152114 0.84678753] [0.46664095 0.75019722 0.34449365] [0.50595595 0.8214718 0.57236726] [0.58290543 0.21349868 0.69309345] [0.84579918 0.57880048 0.42823442] [0.80356311 0.37466261 0.49186451] [0.16326587 0.62104548 0.51400705] [0.68563232 0.40662416 0.7150584 ] [0.04556153 0.28378338 0.508536 ] [0.48200046 0.95308306 0.24346464] [0.69718947 0.47530081 0.99028508] [0.15704035 0.18502907 0.28349655] [0.74466775 0.69768962 0.06923305] [0.85561806 0.25919322 0.83696808] [0.20724268 0.87002155 0.8023345 ] [0.65519523 0.61192042 0.26722962] [0.3607299 0.29589105 0.34010702] [0.64867382 0.25436314 0.35314189] [0.33095326 0.70632262 0.66644573] [0.89135432 0.88469164 0.82155658] [0.22847394 0.21385142 0.87635986] [0.12185224 0.82267623 0.16961038] [0.80595655 0.13363898 0.17114945] [0.35928644 0.33846467 0.74535754] [0.77482253 0.72854764 0.63778167] [0.26460673 0.66098875 0.29567809]] cellpar = Cell([[9.961061734720824, 0.8364650929518082, 0.12546874876777364], [0.7043541445572759, 10.883048124619888, 0.5439496399705883], [-0.38198217904658, -0.5882087119896579, 9.816926437683696]]) forces = [[-3.00925624e-09 -1.66998705e-09 -4.06178934e-09] [ 4.54625792e-09 -6.54996174e-10 1.22772756e-09] [ 7.67316572e-09 -7.99356854e-10 -5.57054181e-10] [ 1.78671468e-09 -6.79669248e-10 2.82143976e-09] [-1.18597629e-09 1.04864527e-09 1.14757960e-09] [ 4.23573769e-09 -3.91520132e-09 4.70375254e-09] [ 4.58325954e-10 1.02362838e-09 -1.72901333e-09] [ 2.11198674e-09 8.19842144e-10 1.66493658e-09] [-6.56428952e-09 1.21648933e-09 -2.96808086e-09] [-5.43773931e-09 -3.66805402e-09 1.56322798e-09] [-4.76690723e-10 -6.44671581e-10 1.13464539e-09] [ 1.88070757e-10 1.16910257e-09 4.52097033e-10] [-2.07380192e-09 1.32425171e-09 -2.99183576e-09] [-2.64464666e-09 9.45826531e-10 1.37028352e-09] [-2.92951475e-09 1.20197271e-09 1.52836712e-09] [ 7.00023693e-10 6.67081057e-10 1.55945822e-09] [-1.14983142e-09 4.60264067e-10 2.91899654e-10] [ 6.72182508e-10 -1.50808820e-09 6.86482044e-10] [-4.82650924e-11 1.36858431e-10 1.42036673e-10] [-1.19550498e-09 4.88648946e-09 -1.28267272e-10] [-3.94970361e-10 -2.52491478e-09 -1.61388920e-09] [ 4.39987454e-10 5.78846075e-11 -1.95703798e-09] [ 3.34957057e-09 5.16463009e-09 -8.16841558e-09] [ 2.08812977e-09 -1.56651081e-09 -2.58213434e-10] [ 2.05646550e-09 5.83350247e-11 -1.13798912e-09] [ 3.95231878e-10 1.30172726e-09 9.85473096e-10] [-5.17223450e-10 -2.15429399e-09 1.64833532e-09] [-1.59698084e-09 1.11449129e-09 2.70129416e-10] [-1.31711407e-09 -3.68818030e-09 6.50947312e-10] [-2.36823859e-09 1.77998849e-09 2.02258323e-10] [ 1.06912141e-09 2.00714239e-09 -2.81171983e-09] [ 3.32942352e-09 -1.58027174e-09 -1.40325035e-09] [ 9.36204456e-10 1.03327533e-09 -8.19070325e-10] [-8.80314473e-10 1.62608239e-10 6.52964169e-10] [-1.18719772e-09 -1.11646322e-09 -4.57363016e-10] [ 1.62088585e-09 -1.37499142e-09 -7.96177063e-10] [ 1.10085104e-09 1.33651479e-10 -8.92747362e-10] [-1.09028850e-09 1.58877314e-09 -1.20329590e-12] [ 8.03428985e-10 -8.10427219e-10 -2.91077914e-10] [ 1.72675589e-10 2.37634801e-11 5.47785422e-10] [-4.52947570e-10 2.02469415e-09 -3.77050702e-11] [ 2.19068696e-09 -1.56873881e-09 4.98359261e-09] [ 7.36697002e-10 8.93925684e-10 -1.51466188e-09] [ 1.17801895e-09 -6.90492453e-10 -1.92069985e-09] [-9.46627786e-09 -6.72454122e-10 1.67473096e-09] [ 2.14722573e-09 -9.57579186e-10 4.60711132e-09]] stress = [ 1.36535229e-12 -2.82482375e-11 -4.60344541e-11 1.55483629e-11 5.04470220e-11 -3.36936516e-11] energy per atom = -3.8504748995618505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0