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: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== 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 18:20:03 -161.663402 4.2203 BFGS: 1 18:20:03 -164.411018 3.0059 BFGS: 2 18:20:03 -165.861932 2.1515 BFGS: 3 18:20:03 -166.828709 1.5765 BFGS: 4 18:20:03 -167.541305 1.4093 BFGS: 5 18:20:03 -168.052878 1.2583 BFGS: 6 18:20:04 -168.403325 1.1349 BFGS: 7 18:20:04 -168.669888 1.0338 BFGS: 8 18:20:04 -168.897465 0.9495 BFGS: 9 18:20:04 -169.108937 0.8772 BFGS: 10 18:20:04 -169.314106 0.8129 BFGS: 11 18:20:04 -169.516364 0.8108 BFGS: 12 18:20:04 -169.716304 0.8178 BFGS: 13 18:20:04 -169.913305 0.8108 BFGS: 14 18:20:04 -170.106271 0.7930 BFGS: 15 18:20:04 -170.293963 0.7725 BFGS: 16 18:20:04 -170.475151 0.7492 BFGS: 17 18:20:04 -170.648672 0.7262 BFGS: 18 18:20:04 -170.813479 0.6976 BFGS: 19 18:20:04 -170.968625 0.6602 BFGS: 20 18:20:04 -171.113225 0.6134 BFGS: 21 18:20:04 -171.246557 0.5567 BFGS: 22 18:20:04 -171.368051 0.4899 BFGS: 23 18:20:04 -171.477203 0.4489 BFGS: 24 18:20:04 -171.573590 0.4124 BFGS: 25 18:20:04 -171.654217 0.3671 BFGS: 26 18:20:04 -171.713649 0.7454 BFGS: 27 18:20:04 -171.795393 0.5648 BFGS: 28 18:20:04 -171.870565 0.5352 BFGS: 29 18:20:04 -171.922646 0.4835 BFGS: 30 18:20:04 -172.038314 0.4248 BFGS: 31 18:20:04 -172.099688 0.4418 BFGS: 32 18:20:04 -172.139535 0.4112 BFGS: 33 18:20:04 -172.180117 0.2652 BFGS: 34 18:20:04 -172.208613 0.4267 BFGS: 35 18:20:04 -172.246871 0.3664 BFGS: 36 18:20:04 -172.265719 0.3605 BFGS: 37 18:20:04 -172.285056 0.3302 BFGS: 38 18:20:04 -172.304569 0.2932 BFGS: 39 18:20:04 -172.317467 0.3128 BFGS: 40 18:20:04 -172.337118 0.3244 BFGS: 41 18:20:04 -172.356487 0.2436 BFGS: 42 18:20:04 -172.376647 0.2307 BFGS: 43 18:20:04 -172.393550 0.2233 BFGS: 44 18:20:04 -172.406730 0.2302 BFGS: 45 18:20:04 -172.420215 0.2764 BFGS: 46 18:20:04 -172.433292 0.2243 BFGS: 47 18:20:04 -172.445576 0.1971 BFGS: 48 18:20:04 -172.457237 0.1943 BFGS: 49 18:20:04 -172.468976 0.1829 BFGS: 50 18:20:04 -172.482206 0.2200 BFGS: 51 18:20:04 -172.496902 0.2040 BFGS: 52 18:20:04 -172.511148 0.2475 BFGS: 53 18:20:04 -172.524900 0.2524 BFGS: 54 18:20:04 -172.538100 0.2568 BFGS: 55 18:20:04 -172.530227 2.0732 BFGS: 56 18:20:04 -172.569697 0.3006 BFGS: 57 18:20:04 -172.582249 0.2812 BFGS: 58 18:20:04 -172.605918 0.3918 BFGS: 59 18:20:04 -172.629426 0.4099 BFGS: 60 18:20:04 -172.649355 0.4205 BFGS: 61 18:20:04 -172.669580 0.7253 BFGS: 62 18:20:04 -172.710677 1.2493 BFGS: 63 18:20:05 -172.757849 1.5413 BFGS: 64 18:20:05 -172.791966 1.0022 BFGS: 65 18:20:05 -172.804713 0.4227 BFGS: 66 18:20:05 -172.830014 0.3644 BFGS: 67 18:20:05 -172.865693 0.3287 BFGS: 68 18:20:05 -172.890986 0.2102 BFGS: 69 18:20:05 -172.909970 0.3042 BFGS: 70 18:20:05 -172.926732 0.3132 BFGS: 71 18:20:05 -172.943525 0.3865 BFGS: 72 18:20:05 -172.953486 1.2803 BFGS: 73 18:20:05 -172.969404 0.7717 BFGS: 74 18:20:05 -172.988275 0.2595 BFGS: 75 18:20:05 -173.007385 0.2526 BFGS: 76 18:20:05 -173.032807 0.3031 BFGS: 77 18:20:05 -173.054927 0.3408 BFGS: 78 18:20:05 -173.076329 0.3644 BFGS: 79 18:20:05 -173.100526 0.3455 BFGS: 80 18:20:05 -173.122402 0.2888 BFGS: 81 18:20:05 -173.142873 0.2361 BFGS: 82 18:20:05 -173.160873 0.2534 BFGS: 83 18:20:05 -173.178124 0.2606 BFGS: 84 18:20:05 -173.197470 0.2605 BFGS: 85 18:20:05 -173.216990 0.2897 BFGS: 86 18:20:05 -173.238456 0.2963 BFGS: 87 18:20:05 -173.260648 0.5142 BFGS: 88 18:20:05 -173.281334 0.4706 BFGS: 89 18:20:05 -173.304136 0.2467 BFGS: 90 18:20:05 -173.319907 0.2533 BFGS: 91 18:20:05 -173.337174 0.2393 BFGS: 92 18:20:05 -173.352822 0.2564 BFGS: 93 18:20:05 -173.370629 0.2679 BFGS: 94 18:20:05 -173.395778 0.2916 BFGS: 95 18:20:05 -173.422740 0.3187 BFGS: 96 18:20:05 -173.437128 0.2771 BFGS: 97 18:20:05 -173.461620 0.5082 BFGS: 98 18:20:05 -173.472669 0.2321 BFGS: 99 18:20:05 -173.484638 0.2225 BFGS: 100 18:20:05 -173.495240 0.2081 BFGS: 101 18:20:05 -173.506586 0.2047 BFGS: 102 18:20:05 -173.515623 0.2648 BFGS: 103 18:20:05 -173.525156 0.2212 BFGS: 104 18:20:05 -173.533256 0.1672 BFGS: 105 18:20:05 -173.543077 0.1672 BFGS: 106 18:20:05 -173.551099 0.1269 BFGS: 107 18:20:05 -173.557706 0.1158 BFGS: 108 18:20:05 -173.564049 0.1210 BFGS: 109 18:20:05 -173.569371 0.1366 BFGS: 110 18:20:05 -173.574656 0.1122 BFGS: 111 18:20:05 -173.579759 0.1195 BFGS: 112 18:20:05 -173.585005 0.1256 BFGS: 113 18:20:05 -173.590195 0.1259 BFGS: 114 18:20:05 -173.595041 0.1157 BFGS: 115 18:20:05 -173.618289 1.8292 BFGS: 116 18:20:05 -173.681586 3.0163 BFGS: 117 18:20:05 -173.728911 2.6928 BFGS: 118 18:20:05 -173.788850 1.9026 BFGS: 119 18:20:05 -173.880368 1.1458 BFGS: 120 18:20:05 -173.949678 0.7407 BFGS: 121 18:20:05 -173.990842 0.4903 BFGS: 122 18:20:05 -174.031231 0.7158 BFGS: 123 18:20:05 -174.056394 0.8442 BFGS: 124 18:20:05 -174.079807 0.8738 BFGS: 125 18:20:06 -174.109985 0.8079 BFGS: 126 18:20:06 -174.129191 0.6673 BFGS: 127 18:20:06 -174.148244 0.5223 BFGS: 128 18:20:06 -174.164826 0.4302 BFGS: 129 18:20:06 -174.179251 0.3414 BFGS: 130 18:20:06 -174.191349 0.3131 BFGS: 131 18:20:06 -174.200549 0.3419 BFGS: 132 18:20:06 -174.208194 0.3309 BFGS: 133 18:20:06 -174.216298 0.3331 BFGS: 134 18:20:06 -174.223685 0.2993 BFGS: 135 18:20:06 -174.232194 0.2905 BFGS: 136 18:20:06 -174.239561 0.2503 BFGS: 137 18:20:06 -174.249487 0.2437 BFGS: 138 18:20:06 -174.259943 0.2436 BFGS: 139 18:20:06 -174.270187 0.6650 BFGS: 140 18:20:06 -174.316907 1.6206 BFGS: 141 18:20:06 -174.487958 1.2616 BFGS: 142 18:20:06 -174.556344 1.4124 BFGS: 143 18:20:06 -174.620304 1.2431 BFGS: 144 18:20:06 -174.705841 1.3090 BFGS: 145 18:20:06 -174.752144 0.7376 BFGS: 146 18:20:06 -174.805581 0.6909 BFGS: 147 18:20:06 -174.848782 0.5606 BFGS: 148 18:20:06 -174.878610 0.5017 BFGS: 149 18:20:06 -174.897440 0.4189 BFGS: 150 18:20:06 -174.927288 0.4148 BFGS: 151 18:20:06 -174.951360 0.4905 BFGS: 152 18:20:06 -174.985632 0.5288 BFGS: 153 18:20:06 -175.013413 0.3313 BFGS: 154 18:20:06 -175.048018 0.6366 BFGS: 155 18:20:06 -175.061810 0.3800 BFGS: 156 18:20:06 -175.082518 0.2500 BFGS: 157 18:20:06 -175.096360 0.3782 BFGS: 158 18:20:06 -175.116254 0.2823 BFGS: 159 18:20:06 -175.126898 0.2319 BFGS: 160 18:20:06 -175.141174 0.2271 BFGS: 161 18:20:06 -175.151097 0.2285 BFGS: 162 18:20:06 -175.163297 0.2016 BFGS: 163 18:20:06 -175.172101 0.1578 BFGS: 164 18:20:06 -175.180087 0.1811 BFGS: 165 18:20:06 -175.186308 0.1915 BFGS: 166 18:20:06 -175.192523 0.3498 BFGS: 167 18:20:06 -175.198941 0.1557 BFGS: 168 18:20:06 -175.205650 0.1541 BFGS: 169 18:20:06 -175.212557 0.1732 BFGS: 170 18:20:06 -175.220206 0.1424 BFGS: 171 18:20:06 -175.228610 0.1664 BFGS: 172 18:20:06 -175.237222 0.1801 BFGS: 173 18:20:07 -175.244514 0.1849 BFGS: 174 18:20:07 -175.250329 0.1190 BFGS: 175 18:20:07 -175.255785 0.1129 BFGS: 176 18:20:07 -175.261897 0.1279 BFGS: 177 18:20:07 -175.269070 0.1520 BFGS: 178 18:20:07 -175.277351 0.1647 BFGS: 179 18:20:07 -175.285865 0.1556 BFGS: 180 18:20:07 -175.294170 0.1349 BFGS: 181 18:20:07 -175.301954 0.1512 BFGS: 182 18:20:07 -175.308289 0.1478 BFGS: 183 18:20:07 -175.314191 0.1474 BFGS: 184 18:20:07 -175.319293 0.1449 BFGS: 185 18:20:07 -175.324060 0.1418 BFGS: 186 18:20:07 -175.328544 0.1351 BFGS: 187 18:20:07 -175.332842 0.1200 BFGS: 188 18:20:07 -175.336750 0.1113 BFGS: 189 18:20:07 -175.340271 0.1190 BFGS: 190 18:20:07 -175.343443 0.1160 BFGS: 191 18:20:07 -175.346678 0.1144 BFGS: 192 18:20:07 -175.350052 0.0977 BFGS: 193 18:20:07 -175.353398 0.1105 BFGS: 194 18:20:07 -175.356573 0.1174 BFGS: 195 18:20:07 -175.359530 0.0869 BFGS: 196 18:20:07 -175.362229 0.0812 BFGS: 197 18:20:07 -175.364843 0.0861 BFGS: 198 18:20:07 -175.367604 0.0819 BFGS: 199 18:20:08 -175.370600 0.0852 BFGS: 200 18:20:08 -175.373565 0.0847 BFGS: 201 18:20:08 -175.376074 0.0758 BFGS: 202 18:20:08 -175.378025 0.0808 BFGS: 203 18:20:08 -175.379616 0.0789 BFGS: 204 18:20:08 -175.381056 0.0763 BFGS: 205 18:20:08 -175.382284 0.0709 BFGS: 206 18:20:08 -175.383198 0.0658 BFGS: 207 18:20:08 -175.383935 0.0596 BFGS: 208 18:20:08 -175.384685 0.0725 BFGS: 209 18:20:08 -175.385476 0.0779 BFGS: 210 18:20:08 -175.386257 0.0706 BFGS: 211 18:20:08 -175.391108 0.4224 BFGS: 212 18:20:08 -175.417416 0.6658 BFGS: 213 18:20:08 -175.439049 0.5913 BFGS: 214 18:20:08 -175.477746 0.4185 BFGS: 215 18:20:08 -175.496252 0.3140 BFGS: 216 18:20:08 -175.511038 0.2433 BFGS: 217 18:20:08 -175.530339 0.5339 BFGS: 218 18:20:08 -175.543429 0.6392 BFGS: 219 18:20:08 -175.566933 0.7913 BFGS: 220 18:20:08 -175.590076 0.7965 BFGS: 221 18:20:08 -175.609671 0.7007 BFGS: 222 18:20:08 -175.624974 0.5492 BFGS: 223 18:20:08 -175.637919 0.4116 BFGS: 224 18:20:08 -175.650857 0.4106 BFGS: 225 18:20:08 -175.676710 0.3851 BFGS: 226 18:20:08 -175.698524 0.2929 BFGS: 227 18:20:08 -175.713138 0.1649 BFGS: 228 18:20:08 -175.722409 0.1470 BFGS: 229 18:20:09 -175.729883 0.1330 BFGS: 230 18:20:09 -175.735753 0.1358 BFGS: 231 18:20:09 -175.739864 0.0992 BFGS: 232 18:20:09 -175.742640 0.1124 BFGS: 233 18:20:09 -175.744757 0.1138 BFGS: 234 18:20:09 -175.746373 0.1092 BFGS: 235 18:20:09 -175.747901 0.1041 BFGS: 236 18:20:09 -175.749578 0.1091 BFGS: 237 18:20:09 -175.751224 0.1085 BFGS: 238 18:20:09 -175.752613 0.1152 BFGS: 239 18:20:09 -175.753834 0.1178 BFGS: 240 18:20:09 -175.755081 0.1152 BFGS: 241 18:20:09 -175.756306 0.1047 BFGS: 242 18:20:09 -175.757420 0.1024 BFGS: 243 18:20:09 -175.758559 0.1096 BFGS: 244 18:20:09 -175.759955 0.1179 BFGS: 245 18:20:09 -175.761768 0.1269 BFGS: 246 18:20:09 -175.763740 0.1328 BFGS: 247 18:20:09 -175.765385 0.1332 BFGS: 248 18:20:09 -175.766668 0.1287 BFGS: 249 18:20:09 -175.767978 0.1219 BFGS: 250 18:20:09 -175.769494 0.1138 BFGS: 251 18:20:09 -175.771044 0.1069 BFGS: 252 18:20:10 -175.772467 0.1024 BFGS: 253 18:20:10 -175.773710 0.1010 BFGS: 254 18:20:10 -175.774911 0.1020 BFGS: 255 18:20:10 -175.776173 0.1043 BFGS: 256 18:20:10 -175.777426 0.1056 BFGS: 257 18:20:10 -175.778573 0.1039 BFGS: 258 18:20:10 -175.779669 0.0993 BFGS: 259 18:20:10 -175.780823 0.0933 BFGS: 260 18:20:10 -175.782073 0.0882 BFGS: 261 18:20:10 -175.783299 0.0875 BFGS: 262 18:20:10 -175.784344 0.0894 BFGS: 263 18:20:10 -175.785211 0.0906 BFGS: 264 18:20:10 -175.786034 0.0884 BFGS: 265 18:20:10 -175.786926 0.0848 BFGS: 266 18:20:10 -175.787914 0.0822 BFGS: 267 18:20:10 -175.789000 0.0841 BFGS: 268 18:20:10 -175.790344 0.0895 BFGS: 269 18:20:10 -175.792622 0.0986 BFGS: 270 18:20:10 -175.793763 0.1378 BFGS: 271 18:20:10 -175.795390 0.0991 BFGS: 272 18:20:10 -175.798297 0.0920 BFGS: 273 18:20:10 -175.799788 0.0916 BFGS: 274 18:20:11 -175.801155 0.0916 BFGS: 275 18:20:11 -175.802041 0.0885 BFGS: 276 18:20:11 -175.802888 0.0862 BFGS: 277 18:20:11 -175.803695 0.0838 BFGS: 278 18:20:11 -175.804509 0.0841 BFGS: 279 18:20:11 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-177.120159 0.0153 BFGS: 596 18:20:26 -177.120213 0.0137 BFGS: 597 18:20:26 -177.120240 0.0132 BFGS: 598 18:20:26 -177.120255 0.0119 BFGS: 599 18:20:26 -177.120272 0.0101 BFGS: 600 18:20:26 -177.120299 0.0097 BFGS: 601 18:20:26 -177.120347 0.0102 BFGS: 602 18:20:26 -177.120417 0.0131 BFGS: 603 18:20:26 -177.120485 0.0114 BFGS: 604 18:20:26 -177.120520 0.0092 BFGS: 605 18:20:26 -177.120533 0.0091 BFGS: 606 18:20:26 -177.120541 0.0091 BFGS: 607 18:20:26 -177.120555 0.0091 BFGS: 608 18:20:26 -177.120579 0.0091 BFGS: 609 18:20:27 -177.120619 0.0100 BFGS: 610 18:20:27 -177.120664 0.0112 BFGS: 611 18:20:27 -177.120696 0.0095 BFGS: 612 18:20:27 -177.120710 0.0092 BFGS: 613 18:20:27 -177.120719 0.0101 BFGS: 614 18:20:27 -177.120732 0.0107 BFGS: 615 18:20:27 -177.120755 0.0119 BFGS: 616 18:20:27 -177.120797 0.0135 BFGS: 617 18:20:27 -177.120852 0.0155 BFGS: 618 18:20:27 -177.120895 0.0086 BFGS: 619 18:20:27 -177.120845 0.1681 BFGS: 620 18:20:27 -177.120910 0.0086 BFGS: 621 18:20:27 -177.120924 0.0075 BFGS: 622 18:20:27 -177.120930 0.0076 BFGS: 623 18:20:27 -177.120939 0.0399 BFGS: 624 18:20:27 -177.120947 0.0290 BFGS: 625 18:20:27 -177.120984 0.0120 BFGS: 626 18:20:27 -177.120998 0.0124 BFGS: 627 18:20:27 -177.121012 0.0114 BFGS: 628 18:20:28 -177.121016 0.0107 BFGS: 629 18:20:28 -177.121019 0.0102 BFGS: 630 18:20:28 -177.121023 0.0100 BFGS: 631 18:20:28 -177.121031 0.0098 BFGS: 632 18:20:28 -177.121041 0.0248 BFGS: 633 18:20:28 -177.121052 0.0306 BFGS: 634 18:20:28 -177.121068 0.0119 BFGS: 635 18:20:28 -177.121071 0.0119 BFGS: 636 18:20:28 -177.121075 0.0114 BFGS: 637 18:20:28 -177.121079 0.0109 BFGS: 638 18:20:28 -177.121089 0.0103 BFGS: 639 18:20:28 -177.121101 0.0097 BFGS: 640 18:20:28 -177.121112 0.0094 BFGS: 641 18:20:28 -177.121119 0.0096 BFGS: 642 18:20:28 -177.121121 0.0101 BFGS: 643 18:20:28 -177.121124 0.0105 BFGS: 644 18:20:28 -177.121128 0.0109 BFGS: 645 18:20:28 -177.121137 0.0112 BFGS: 646 18:20:28 -177.121152 0.0135 BFGS: 647 18:20:28 -177.121169 0.0141 BFGS: 648 18:20:28 -177.121182 0.0113 BFGS: 649 18:20:28 -177.121189 0.0113 BFGS: 650 18:20:28 -177.121196 0.0112 BFGS: 651 18:20:28 -177.121206 0.0110 BFGS: 652 18:20:28 -177.121225 0.0146 BFGS: 653 18:20:28 -177.121251 0.0162 BFGS: 654 18:20:28 -177.121274 0.0121 BFGS: 655 18:20:28 -177.121286 0.0093 BFGS: 656 18:20:28 -177.121291 0.0099 BFGS: 657 18:20:28 -177.121296 0.0099 BFGS: 658 18:20:28 -177.121305 0.0093 BFGS: 659 18:20:28 -177.121320 0.0105 BFGS: 660 18:20:28 -177.121344 0.0122 BFGS: 661 18:20:28 -177.121368 0.0096 BFGS: 662 18:20:28 -177.121381 0.0067 BFGS: 663 18:20:28 -177.121386 0.0070 BFGS: 664 18:20:28 -177.121390 0.0074 BFGS: 665 18:20:28 -177.121398 0.0100 BFGS: 666 18:20:28 -177.121415 0.0136 BFGS: 667 18:20:29 -177.121441 0.0164 BFGS: 668 18:20:29 -177.121469 0.0144 BFGS: 669 18:20:29 -177.121482 0.0099 BFGS: 670 18:20:29 -177.121486 0.0097 BFGS: 671 18:20:29 -177.121487 0.0094 BFGS: 672 18:20:29 -177.121489 0.0091 BFGS: 673 18:20:29 -177.121493 0.0098 BFGS: 674 18:20:29 -177.121499 0.0119 BFGS: 675 18:20:29 -177.121505 0.0101 BFGS: 676 18:20:29 -177.121508 0.0095 BFGS: 677 18:20:29 -177.121509 0.0096 BFGS: 678 18:20:29 -177.121509 0.0095 BFGS: 679 18:20:29 -177.121510 0.0095 BFGS: 680 18:20:29 -177.121510 0.0094 BFGS: 681 18:20:29 -177.121512 0.0092 BFGS: 682 18:20:29 -177.121514 0.0090 BFGS: 683 18:20:29 -177.121516 0.0089 BFGS: 684 18:20:29 -177.121518 0.0090 BFGS: 685 18:20:29 -177.121519 0.0092 BFGS: 686 18:20:29 -177.121519 0.0094 BFGS: 687 18:20:29 -177.121521 0.0097 BFGS: 688 18:20:29 -177.121525 0.0101 BFGS: 689 18:20:29 -177.121533 0.0107 BFGS: 690 18:20:29 -177.121545 0.0112 BFGS: 691 18:20:29 -177.121557 0.0111 BFGS: 692 18:20:29 -177.121563 0.0105 BFGS: 693 18:20:29 -177.121565 0.0101 BFGS: 694 18:20:29 -177.121568 0.0098 BFGS: 695 18:20:29 -177.121574 0.0093 BFGS: 696 18:20:29 -177.121587 0.0086 BFGS: 697 18:20:29 -177.121614 0.0116 BFGS: 698 18:20:29 -177.121654 0.0142 BFGS: 699 18:20:29 -177.121689 0.0106 BFGS: 700 18:20:29 -177.121705 0.0075 BFGS: 701 18:20:29 -177.121710 0.0077 BFGS: 702 18:20:29 -177.121717 0.0079 BFGS: 703 18:20:29 -177.121730 0.0110 BFGS: 704 18:20:29 -177.121753 0.0165 BFGS: 705 18:20:29 -177.121783 0.0174 BFGS: 706 18:20:29 -177.121806 0.0107 BFGS: 707 18:20:30 -177.121813 0.0034 BFGS: 708 18:20:30 -177.121815 0.0029 BFGS: 709 18:20:30 -177.121817 0.0033 BFGS: 710 18:20:30 -177.121820 0.0055 BFGS: 711 18:20:30 -177.121826 0.0076 BFGS: 712 18:20:30 -177.121835 0.0077 BFGS: 713 18:20:30 -177.121842 0.0045 BFGS: 714 18:20:30 -177.121844 0.0014 BFGS: 715 18:20:30 -177.121845 0.0006 BFGS: 716 18:20:30 -177.121845 0.0005 BFGS: 717 18:20:30 -177.121845 0.0005 BFGS: 718 18:20:30 -177.121845 0.0006 BFGS: 719 18:20:30 -177.121845 0.0006 BFGS: 720 18:20:30 -177.121845 0.0006 BFGS: 721 18:20:30 -177.121845 0.0003 BFGS: 722 18:20:30 -177.121845 0.0001 BFGS: 723 18:20:30 -177.121845 0.0001 BFGS: 724 18:20:30 -177.121845 0.0001 BFGS: 725 18:20:30 -177.121845 0.0001 BFGS: 726 18:20:30 -177.121845 0.0001 BFGS: 727 18:20:30 -177.121845 0.0001 BFGS: 728 18:20:30 -177.121845 0.0001 BFGS: 729 18:20:30 -177.121845 0.0000 BFGS: 730 18:20:30 -177.121845 0.0000 BFGS: 731 18:20:30 -177.121845 0.0000 BFGS: 732 18:20:30 -177.121845 0.0000 BFGS: 733 18:20:30 -177.121845 0.0000 BFGS: 734 18:20:30 -177.121845 0.0000 BFGS: 735 18:20:30 -177.121845 0.0000 BFGS: 736 18:20:30 -177.121845 0.0000 BFGS: 737 18:20:30 -177.121845 0.0000 Minimization converged after 737 steps. Maximum force component: 7.171467863997808e-09 eV/Angstrom Maximum stress component: 1.1457217387867435e-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 0.70632261 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([[9.962105284338014, 0.8190393986518365, 0.15427207896950007], [0.7207618985379225, 10.876675797225486, 0.6412163312267041], [-0.4042089969256812, -0.6739164826223333, 9.810524767827197]]) forces = [[-5.69597813e-10 -7.15284949e-10 -1.22684657e-09] [ 4.21541274e-10 -3.26800038e-09 -2.35650583e-09] [ 2.30395231e-10 1.30847239e-09 -4.03453160e-10] [ 1.96425765e-10 -1.43270590e-10 -1.74812492e-09] [-2.39051556e-10 9.21383414e-10 -3.59489702e-10] [-1.03706238e-09 -1.02399766e-09 -1.95688188e-09] [-5.50848075e-10 4.97833663e-10 -9.03753392e-10] [-4.70083156e-10 -3.53679169e-11 1.19546002e-10] [ 2.02859969e-09 1.28914034e-09 -1.91871176e-09] [-1.99802924e-10 -1.23347202e-09 -4.06394557e-10] [-3.68337477e-09 7.78438841e-10 -6.86995183e-10] [ 1.55051549e-09 -2.92595294e-09 1.72959080e-09] [-2.34968767e-10 6.94620805e-10 1.10987639e-09] [ 6.82822798e-10 -2.72276285e-09 5.98926214e-10] [ 2.84257108e-09 -1.63593576e-09 2.16332730e-10] [-2.67109837e-09 -7.09037093e-10 -2.57793566e-09] [-9.67194602e-10 7.30671579e-10 2.02638728e-09] [ 2.60984012e-10 -1.83580151e-10 -7.59840066e-10] [ 3.83149057e-09 -1.22789195e-09 1.03314857e-09] [-3.38476178e-09 1.37500272e-09 2.81134171e-10] [ 4.72166298e-09 5.54788560e-09 -5.79931103e-11] [ 2.01067354e-10 -1.43560516e-09 -5.07110309e-10] [ 2.32814973e-09 1.13807566e-09 2.88848667e-10] [ 8.47515114e-10 1.26231237e-09 7.24560995e-10] [-3.25092703e-10 1.75994322e-09 -8.00082889e-10] [-3.77127329e-10 5.43809830e-10 1.83778212e-09] [-1.42867151e-09 6.61855931e-10 2.97662605e-09] [-1.60334077e-09 -8.59958623e-10 -6.62466026e-10] [-4.47758775e-10 -9.80985293e-10 5.22844656e-10] [-3.52213265e-09 1.33031963e-09 -1.08373260e-09] [ 1.40765472e-09 -1.56578750e-10 7.79636078e-10] [ 2.67699529e-10 1.83748283e-09 -1.28335575e-09] [ 1.43175760e-09 1.47725265e-09 7.21916305e-10] [ 1.96001665e-09 -1.58964480e-10 1.02154446e-09] [ 4.57905142e-09 -7.17146786e-09 2.81591808e-09] [ 3.58817587e-10 -1.42914744e-09 1.71901515e-09] [ 8.34880276e-10 -5.92808150e-10 -5.57166001e-10] [-1.79204837e-09 8.11604006e-10 -1.94054151e-09] [-4.61440136e-09 2.14014609e-09 2.33179180e-09] [ 5.37815701e-10 -2.75014906e-10 -2.20018983e-09] [-2.36167916e-09 3.81910420e-09 -5.91846128e-10] [ 1.15420007e-10 1.82819643e-09 2.03985784e-09] [ 1.00446348e-09 3.68603682e-10 -3.79484361e-10] [-3.63987847e-09 -1.72136436e-09 3.16487744e-09] [-7.08325320e-10 -1.98468067e-10 1.14681326e-09] [ 2.18698268e-09 -1.31723882e-09 -3.83807380e-09]] stress = [-9.02615812e-12 7.64762916e-12 -4.61453894e-12 2.75878672e-12 -1.14572174e-11 -6.26496594e-12] energy per atom = -3.850474899561854 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0