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 15:35:59 -161.663402 4.220298 BFGS: 1 15:35:59 -164.411018 3.005859 BFGS: 2 15:36:00 -165.861932 2.151475 BFGS: 3 15:36:00 -166.828709 1.576491 BFGS: 4 15:36:00 -167.541305 1.409317 BFGS: 5 15:36:00 -168.052878 1.258270 BFGS: 6 15:36:01 -168.403325 1.134871 BFGS: 7 15:36:01 -168.669888 1.033752 BFGS: 8 15:36:01 -168.897465 0.949505 BFGS: 9 15:36:01 -169.108937 0.877184 BFGS: 10 15:36:01 -169.314106 0.812903 BFGS: 11 15:36:02 -169.516364 0.810769 BFGS: 12 15:36:02 -169.716304 0.817775 BFGS: 13 15:36:02 -169.913305 0.810837 BFGS: 14 15:36:02 -170.106271 0.793039 BFGS: 15 15:36:02 -170.293963 0.772503 BFGS: 16 15:36:03 -170.475151 0.749231 BFGS: 17 15:36:03 -170.648672 0.726250 BFGS: 18 15:36:03 -170.813479 0.697634 BFGS: 19 15:36:03 -170.968625 0.660174 BFGS: 20 15:36:03 -171.113225 0.613373 BFGS: 21 15:36:04 -171.246557 0.556734 BFGS: 22 15:36:04 -171.368051 0.489933 BFGS: 23 15:36:04 -171.477203 0.448913 BFGS: 24 15:36:04 -171.573590 0.412397 BFGS: 25 15:36:04 -171.654217 0.367143 BFGS: 26 15:36:04 -171.713649 0.745441 BFGS: 27 15:36:05 -171.795393 0.564842 BFGS: 28 15:36:05 -171.870565 0.535165 BFGS: 29 15:36:05 -171.922646 0.483455 BFGS: 30 15:36:05 -172.038314 0.424802 BFGS: 31 15:36:06 -172.099688 0.441790 BFGS: 32 15:36:06 -172.139535 0.411174 BFGS: 33 15:36:06 -172.180117 0.265181 BFGS: 34 15:36:06 -172.208613 0.426675 BFGS: 35 15:36:06 -172.246871 0.366406 BFGS: 36 15:36:07 -172.265719 0.360532 BFGS: 37 15:36:07 -172.285056 0.330153 BFGS: 38 15:36:07 -172.304569 0.293209 BFGS: 39 15:36:07 -172.317467 0.312801 BFGS: 40 15:36:07 -172.337118 0.324391 BFGS: 41 15:36:08 -172.356487 0.243618 BFGS: 42 15:36:08 -172.376647 0.230671 BFGS: 43 15:36:08 -172.393550 0.223327 BFGS: 44 15:36:08 -172.406730 0.230192 BFGS: 45 15:36:08 -172.420215 0.276383 BFGS: 46 15:36:09 -172.433292 0.224336 BFGS: 47 15:36:09 -172.445576 0.197076 BFGS: 48 15:36:09 -172.457237 0.194293 BFGS: 49 15:36:09 -172.468976 0.182904 BFGS: 50 15:36:09 -172.482206 0.220014 BFGS: 51 15:36:09 -172.496902 0.204035 BFGS: 52 15:36:09 -172.511148 0.247544 BFGS: 53 15:36:09 -172.524900 0.252385 BFGS: 54 15:36:09 -172.538100 0.256784 BFGS: 55 15:36:09 -172.530227 2.073190 BFGS: 56 15:36:09 -172.569697 0.300589 BFGS: 57 15:36:09 -172.582249 0.281169 BFGS: 58 15:36:09 -172.605918 0.391810 BFGS: 59 15:36:10 -172.629426 0.409876 BFGS: 60 15:36:10 -172.649355 0.420451 BFGS: 61 15:36:10 -172.669580 0.725345 BFGS: 62 15:36:10 -172.710677 1.249334 BFGS: 63 15:36:11 -172.757849 1.541294 BFGS: 64 15:36:11 -172.791966 1.002224 BFGS: 65 15:36:11 -172.804713 0.422660 BFGS: 66 15:36:11 -172.830014 0.364352 BFGS: 67 15:36:11 -172.865693 0.328666 BFGS: 68 15:36:12 -172.890986 0.210203 BFGS: 69 15:36:12 -172.909970 0.304192 BFGS: 70 15:36:12 -172.926732 0.313237 BFGS: 71 15:36:12 -172.943525 0.386479 BFGS: 72 15:36:13 -172.953486 1.280261 BFGS: 73 15:36:13 -172.969404 0.771741 BFGS: 74 15:36:13 -172.988275 0.259522 BFGS: 75 15:36:13 -173.007385 0.252617 BFGS: 76 15:36:13 -173.032807 0.303143 BFGS: 77 15:36:14 -173.054927 0.340755 BFGS: 78 15:36:14 -173.076329 0.364409 BFGS: 79 15:36:14 -173.100526 0.345545 BFGS: 80 15:36:14 -173.122402 0.288812 BFGS: 81 15:36:14 -173.142873 0.236094 BFGS: 82 15:36:15 -173.160873 0.253427 BFGS: 83 15:36:15 -173.178124 0.260634 BFGS: 84 15:36:15 -173.197470 0.260487 BFGS: 85 15:36:15 -173.216990 0.289662 BFGS: 86 15:36:15 -173.238456 0.296303 BFGS: 87 15:36:15 -173.260648 0.514158 BFGS: 88 15:36:16 -173.281334 0.470613 BFGS: 89 15:36:16 -173.304136 0.246694 BFGS: 90 15:36:16 -173.319907 0.253330 BFGS: 91 15:36:16 -173.337174 0.239305 BFGS: 92 15:36:16 -173.352822 0.256378 BFGS: 93 15:36:17 -173.370629 0.267891 BFGS: 94 15:36:17 -173.395778 0.291629 BFGS: 95 15:36:17 -173.422740 0.318747 BFGS: 96 15:36:17 -173.437128 0.277131 BFGS: 97 15:36:17 -173.461620 0.508209 BFGS: 98 15:36:17 -173.472669 0.232069 BFGS: 99 15:36:18 -173.484638 0.222500 BFGS: 100 15:36:18 -173.495240 0.208140 BFGS: 101 15:36:18 -173.506586 0.204717 BFGS: 102 15:36:18 -173.515623 0.264807 BFGS: 103 15:36:19 -173.525156 0.221244 BFGS: 104 15:36:19 -173.533256 0.167166 BFGS: 105 15:36:19 -173.543077 0.167177 BFGS: 106 15:36:19 -173.551099 0.126933 BFGS: 107 15:36:19 -173.557706 0.115845 BFGS: 108 15:36:20 -173.564049 0.120989 BFGS: 109 15:36:20 -173.569371 0.136620 BFGS: 110 15:36:20 -173.574656 0.112224 BFGS: 111 15:36:20 -173.579759 0.119472 BFGS: 112 15:36:20 -173.585005 0.125602 BFGS: 113 15:36:21 -173.590195 0.125853 BFGS: 114 15:36:21 -173.595041 0.115745 BFGS: 115 15:36:21 -173.618289 1.829219 BFGS: 116 15:36:21 -173.681586 3.016331 BFGS: 117 15:36:21 -173.728911 2.692842 BFGS: 118 15:36:21 -173.788850 1.902584 BFGS: 119 15:36:21 -173.880368 1.145793 BFGS: 120 15:36:22 -173.949678 0.740706 BFGS: 121 15:36:22 -173.990842 0.490304 BFGS: 122 15:36:22 -174.031231 0.715754 BFGS: 123 15:36:22 -174.056394 0.844244 BFGS: 124 15:36:22 -174.079807 0.873785 BFGS: 125 15:36:23 -174.109985 0.807898 BFGS: 126 15:36:23 -174.129191 0.667294 BFGS: 127 15:36:23 -174.148244 0.522252 BFGS: 128 15:36:23 -174.164826 0.430153 BFGS: 129 15:36:23 -174.179251 0.341376 BFGS: 130 15:36:23 -174.191349 0.313140 BFGS: 131 15:36:24 -174.200549 0.341898 BFGS: 132 15:36:24 -174.208194 0.330907 BFGS: 133 15:36:24 -174.216298 0.333099 BFGS: 134 15:36:24 -174.223685 0.299316 BFGS: 135 15:36:24 -174.232194 0.290518 BFGS: 136 15:36:24 -174.239561 0.250254 BFGS: 137 15:36:24 -174.249487 0.243717 BFGS: 138 15:36:25 -174.259943 0.243552 BFGS: 139 15:36:25 -174.270187 0.664957 BFGS: 140 15:36:25 -174.316907 1.620621 BFGS: 141 15:36:25 -174.487959 1.261554 BFGS: 142 15:36:25 -174.556344 1.412414 BFGS: 143 15:36:26 -174.620305 1.243117 BFGS: 144 15:36:26 -174.705842 1.308944 BFGS: 145 15:36:26 -174.752145 0.737644 BFGS: 146 15:36:26 -174.805582 0.690868 BFGS: 147 15:36:27 -174.848782 0.560563 BFGS: 148 15:36:27 -174.878610 0.501667 BFGS: 149 15:36:27 -174.897439 0.418903 BFGS: 150 15:36:27 -174.927289 0.414786 BFGS: 151 15:36:27 -174.951360 0.490543 BFGS: 152 15:36:28 -174.985632 0.528868 BFGS: 153 15:36:28 -175.013413 0.331312 BFGS: 154 15:36:28 -175.048019 0.636650 BFGS: 155 15:36:28 -175.061811 0.379987 BFGS: 156 15:36:28 -175.082518 0.249962 BFGS: 157 15:36:29 -175.096361 0.378178 BFGS: 158 15:36:29 -175.116253 0.282271 BFGS: 159 15:36:29 -175.126898 0.231917 BFGS: 160 15:36:29 -175.141174 0.227113 BFGS: 161 15:36:29 -175.151097 0.228459 BFGS: 162 15:36:30 -175.163296 0.201652 BFGS: 163 15:36:30 -175.172101 0.157799 BFGS: 164 15:36:30 -175.180086 0.181183 BFGS: 165 15:36:30 -175.186308 0.191583 BFGS: 166 15:36:31 -175.192522 0.349523 BFGS: 167 15:36:31 -175.198940 0.155645 BFGS: 168 15:36:31 -175.205650 0.154100 BFGS: 169 15:36:31 -175.212556 0.173166 BFGS: 170 15:36:31 -175.220206 0.142401 BFGS: 171 15:36:31 -175.228610 0.166393 BFGS: 172 15:36:31 -175.237221 0.180116 BFGS: 173 15:36:32 -175.244514 0.184880 BFGS: 174 15:36:32 -175.250329 0.118993 BFGS: 175 15:36:32 -175.255785 0.112867 BFGS: 176 15:36:32 -175.261897 0.127341 BFGS: 177 15:36:32 -175.269070 0.152010 BFGS: 178 15:36:32 -175.277351 0.164659 BFGS: 179 15:36:33 -175.285865 0.155604 BFGS: 180 15:36:33 -175.294172 0.134477 BFGS: 181 15:36:33 -175.301961 0.150488 BFGS: 182 15:36:33 -175.308298 0.148207 BFGS: 183 15:36:34 -175.314201 0.147582 BFGS: 184 15:36:34 -175.319293 0.145255 BFGS: 185 15:36:34 -175.324068 0.142015 BFGS: 186 15:36:34 -175.328531 0.135391 BFGS: 187 15:36:34 -175.332834 0.119991 BFGS: 188 15:36:34 -175.336740 0.111316 BFGS: 189 15:36:35 -175.340266 0.119096 BFGS: 190 15:36:35 -175.343437 0.116091 BFGS: 191 15:36:35 -175.346673 0.114626 BFGS: 192 15:36:35 -175.350050 0.097954 BFGS: 193 15:36:35 -175.353401 0.110512 BFGS: 194 15:36:35 -175.356578 0.117067 BFGS: 195 15:36:36 -175.359533 0.086968 BFGS: 196 15:36:36 -175.362232 0.081204 BFGS: 197 15:36:36 -175.364849 0.085996 BFGS: 198 15:36:36 -175.367613 0.081761 BFGS: 199 15:36:36 -175.370610 0.084975 BFGS: 200 15:36:37 -175.373573 0.084826 BFGS: 201 15:36:37 -175.376082 0.075794 BFGS: 202 15:36:37 -175.378035 0.080765 BFGS: 203 15:36:37 -175.379627 0.078848 BFGS: 204 15:36:38 -175.381067 0.076315 BFGS: 205 15:36:38 -175.382296 0.070939 BFGS: 206 15:36:38 -175.383211 0.065771 BFGS: 207 15:36:38 -175.383949 0.059554 BFGS: 208 15:36:38 -175.384698 0.072418 BFGS: 209 15:36:39 -175.385490 0.077940 BFGS: 210 15:36:39 -175.386271 0.070680 BFGS: 211 15:36:39 -175.391119 0.422859 BFGS: 212 15:36:39 -175.417544 0.666243 BFGS: 213 15:36:40 -175.438909 0.591626 BFGS: 214 15:36:40 -175.477421 0.410710 BFGS: 215 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15:37:39 -177.119897 0.038227 BFGS: 616 15:37:40 -177.120025 0.038875 BFGS: 617 15:37:40 -177.120142 0.030631 BFGS: 618 15:37:40 -177.120147 0.048987 BFGS: 619 15:37:40 -177.120189 0.020209 BFGS: 620 15:37:40 -177.120207 0.019629 BFGS: 621 15:37:40 -177.120264 0.017720 BFGS: 622 15:37:40 -177.120327 0.015866 BFGS: 623 15:37:40 -177.120399 0.014017 BFGS: 624 15:37:40 -177.120438 0.014135 BFGS: 625 15:37:41 -177.120453 0.014288 BFGS: 626 15:37:41 -177.120462 0.014520 BFGS: 627 15:37:41 -177.120476 0.015724 BFGS: 628 15:37:41 -177.120499 0.016956 BFGS: 629 15:37:41 -177.120532 0.017727 BFGS: 630 15:37:41 -177.120566 0.017470 BFGS: 631 15:37:41 -177.120588 0.016453 BFGS: 632 15:37:42 -177.120598 0.015556 BFGS: 633 15:37:42 -177.120605 0.015158 BFGS: 634 15:37:42 -177.120613 0.015271 BFGS: 635 15:37:42 -177.120624 0.015994 BFGS: 636 15:37:42 -177.120642 0.017187 BFGS: 637 15:37:42 -177.120664 0.018017 BFGS: 638 15:37:42 -177.120679 0.018002 BFGS: 639 15:37:43 -177.120685 0.017750 BFGS: 640 15:37:43 -177.120688 0.017552 BFGS: 641 15:37:43 -177.120691 0.017367 BFGS: 642 15:37:43 -177.120698 0.017155 BFGS: 643 15:37:43 -177.120711 0.016876 BFGS: 644 15:37:43 -177.120731 0.016391 BFGS: 645 15:37:43 -177.120747 0.015813 BFGS: 646 15:37:43 -177.120755 0.015716 BFGS: 647 15:37:44 -177.120757 0.015862 BFGS: 648 15:37:44 -177.120759 0.016027 BFGS: 649 15:37:44 -177.120764 0.016269 BFGS: 650 15:37:44 -177.120772 0.016573 BFGS: 651 15:37:44 -177.120788 0.016931 BFGS: 652 15:37:44 -177.120809 0.017226 BFGS: 653 15:37:44 -177.120826 0.017250 BFGS: 654 15:37:44 -177.120836 0.017090 BFGS: 655 15:37:45 -177.120842 0.017043 BFGS: 656 15:37:45 -177.120849 0.017179 BFGS: 657 15:37:45 -177.120863 0.017671 BFGS: 658 15:37:45 -177.120892 0.018747 BFGS: 659 15:37:45 -177.120951 0.020200 BFGS: 660 15:37:45 -177.121046 0.020187 BFGS: 661 15:37:45 -177.121146 0.016076 BFGS: 662 15:37:45 -177.121201 0.010463 BFGS: 663 15:37:46 -177.121222 0.009419 BFGS: 664 15:37:46 -177.121239 0.010204 BFGS: 665 15:37:46 -177.121273 0.011895 BFGS: 666 15:37:46 -177.121337 0.013146 BFGS: 667 15:37:46 -177.121429 0.013468 BFGS: 668 15:37:46 -177.121506 0.011998 BFGS: 669 15:37:46 -177.121537 0.010677 BFGS: 670 15:37:46 -177.121545 0.010054 BFGS: 671 15:37:47 -177.121551 0.009920 BFGS: 672 15:37:47 -177.121561 0.010189 BFGS: 673 15:37:47 -177.121576 0.011113 BFGS: 674 15:37:47 -177.121590 0.012566 BFGS: 675 15:37:47 -177.121598 0.013521 BFGS: 676 15:37:47 -177.121601 0.013607 BFGS: 677 15:37:47 -177.121602 0.013420 BFGS: 678 15:37:47 -177.121603 0.013153 BFGS: 679 15:37:48 -177.121606 0.012869 BFGS: 680 15:37:48 -177.121610 0.012678 BFGS: 681 15:37:48 -177.121616 0.012859 BFGS: 682 15:37:48 -177.121620 0.013459 BFGS: 683 15:37:48 -177.121621 0.013976 BFGS: 684 15:37:48 -177.121622 0.014184 BFGS: 685 15:37:48 -177.121622 0.014324 BFGS: 686 15:37:48 -177.121623 0.014437 BFGS: 687 15:37:49 -177.121624 0.014505 BFGS: 688 15:37:49 -177.121626 0.014408 BFGS: 689 15:37:49 -177.121628 0.014032 BFGS: 690 15:37:49 -177.121630 0.013569 BFGS: 691 15:37:49 -177.121631 0.013365 BFGS: 692 15:37:49 -177.121631 0.013348 BFGS: 693 15:37:49 -177.121631 0.013382 BFGS: 694 15:37:50 -177.121631 0.013446 BFGS: 695 15:37:50 -177.121632 0.013528 BFGS: 696 15:37:50 -177.121633 0.013550 BFGS: 697 15:37:50 -177.121634 0.013401 BFGS: 698 15:37:50 -177.121635 0.013147 BFGS: 699 15:37:50 -177.121635 0.012990 BFGS: 700 15:37:51 -177.121635 0.012925 BFGS: 701 15:37:51 -177.121635 0.012860 BFGS: 702 15:37:51 -177.121635 0.012795 BFGS: 703 15:37:51 -177.121636 0.012703 BFGS: 704 15:37:51 -177.121636 0.012610 BFGS: 705 15:37:52 -177.121637 0.012569 BFGS: 706 15:37:52 -177.121637 0.012634 BFGS: 707 15:37:52 -177.121638 0.012733 BFGS: 708 15:37:52 -177.121638 0.012784 BFGS: 709 15:37:52 -177.121638 0.012818 BFGS: 710 15:37:52 -177.121638 0.012849 BFGS: 711 15:37:53 -177.121639 0.012861 BFGS: 712 15:37:53 -177.121642 0.012811 BFGS: 713 15:37:53 -177.121648 0.012588 BFGS: 714 15:37:53 -177.121663 0.011944 BFGS: 715 15:37:53 -177.121693 0.013784 BFGS: 716 15:37:53 -177.121738 0.013554 BFGS: 717 15:37:53 -177.121775 0.008315 BFGS: 718 15:37:53 -177.121787 0.004592 BFGS: 719 15:37:54 -177.121788 0.004810 BFGS: 720 15:37:54 -177.121788 0.004959 BFGS: 721 15:37:54 -177.121788 0.005109 BFGS: 722 15:37:54 -177.121788 0.005208 BFGS: 723 15:37:54 -177.121788 0.005293 BFGS: 724 15:37:54 -177.121788 0.005315 BFGS: 725 15:37:54 -177.121788 0.005327 BFGS: 726 15:37:54 -177.121788 0.005320 BFGS: 727 15:37:55 -177.121788 0.005297 BFGS: 728 15:37:55 -177.121788 0.005288 BFGS: 729 15:37:55 -177.121788 0.005258 BFGS: 730 15:37:55 -177.121788 0.005220 BFGS: 731 15:37:55 -177.121788 0.005155 BFGS: 732 15:37:55 -177.121788 0.005052 BFGS: 733 15:37:55 -177.121788 0.004885 BFGS: 734 15:37:55 -177.121789 0.004611 BFGS: 735 15:37:56 -177.121789 0.004162 BFGS: 736 15:37:56 -177.121790 0.004821 BFGS: 737 15:37:56 -177.121794 0.005920 BFGS: 738 15:37:56 -177.121801 0.007181 BFGS: 739 15:37:56 -177.121815 0.008321 BFGS: 740 15:37:56 -177.121832 0.007816 BFGS: 741 15:37:56 -177.121843 0.003925 BFGS: 742 15:37:56 -177.121845 0.000780 BFGS: 743 15:37:57 -177.121845 0.000053 BFGS: 744 15:37:57 -177.121845 0.000022 BFGS: 745 15:37:57 -177.121845 0.000011 BFGS: 746 15:37:57 -177.121845 0.000002 BFGS: 747 15:37:57 -177.121845 0.000000 BFGS: 748 15:37:57 -177.121845 0.000000 BFGS: 749 15:37:57 -177.121845 0.000000 BFGS: 750 15:37:57 -177.121845 0.000000 BFGS: 751 15:37:58 -177.121845 0.000000 Minimization converged after 751 steps. Maximum force component: 3.994592628897561e-09 eV/Angstrom Maximum stress component: 1.5781406278665552e-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] [0.67816514 0.94104597 0.07183039] [0.89479488 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 0.85964939 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 0.17276002 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] [0.58290542 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] [0.15704034 0.18502907 0.28349655] [0.74466775 0.69768962 0.06923305] [0.85561806 0.25919322 0.83696808] [0.20724267 0.87002155 0.8023345 ] [0.65519523 0.61192042 0.26722962] [0.3607299 0.29589106 0.34010702] [0.64867382 0.25436314 0.35314189] [0.33095326 0.70632262 0.66644573] [0.89135432 0.88469164 0.82155658] [0.22847394 0.21385143 0.87635986] [0.12185224 0.82267623 0.16961038] [0.80595655 0.13363898 0.17114945] [0.35928644 0.33846468 0.74535754] [0.77482252 0.72854764 0.63778167] [0.26460673 0.66098876 0.29567809]] cellpar = Cell([[9.978448656103605, 0.573307327561957, 0.20012052432426045], [0.9881236221460953, 10.863132408611003, 0.49869677210445956], [-0.4736004675407516, -0.5300492753726429, 9.816246478855549]]) forces = [[ 7.03370640e-10 7.26844002e-11 -2.47598608e-10] [ 4.23395374e-10 2.45485209e-09 2.15847015e-09] [ 1.07246545e-10 -4.34224323e-10 6.27684446e-10] [-1.37664873e-10 1.60264684e-09 -9.35518898e-10] [-2.54472221e-10 1.24315058e-09 -4.31486180e-10] [ 9.14462839e-10 -1.61705871e-10 2.26296759e-12] [-4.31285806e-11 -5.64161190e-10 -5.59485611e-10] [ 9.19514534e-11 -2.79665374e-10 2.73655701e-10] [ 9.84677700e-10 -5.32112340e-10 1.37219110e-09] [ 1.27643006e-09 1.86498150e-10 3.03955638e-10] [-4.77272555e-10 1.19213145e-09 3.75533549e-10] [-3.96555011e-10 1.11427366e-09 3.66004085e-10] [-1.85572890e-10 -3.99062006e-10 -1.32284794e-10] [ 6.06759754e-10 7.98231092e-10 8.09689649e-10] [-5.73017238e-10 -4.15690260e-10 6.33521013e-12] [-1.11604587e-10 1.89251859e-09 -1.00748777e-09] [ 3.68290343e-10 -1.68081249e-09 1.15572268e-09] [ 2.63437064e-09 -1.31512673e-09 -1.07423270e-09] [ 3.99459263e-09 -2.63620209e-09 6.11933171e-10] [-3.02319150e-09 2.07457493e-09 -3.57030849e-09] [-1.91428266e-09 -4.67393346e-10 7.28244659e-10] [-1.01119024e-09 4.10593433e-10 -1.05942398e-09] [ 8.72997771e-10 5.84399029e-10 2.01514158e-09] [ 1.22295640e-09 -1.29998906e-09 -5.34621847e-10] [-4.91479302e-10 -1.41401688e-09 -6.32831010e-11] [ 2.06934636e-09 1.24630811e-09 5.74707448e-10] [-1.34662820e-09 1.08365826e-09 -7.67220620e-10] [-2.66371272e-10 1.13508307e-10 -3.51755569e-11] [-2.03663630e-09 7.60348340e-10 -1.91596816e-09] [ 3.30061378e-10 -3.79615062e-10 8.70728212e-10] [-1.00651276e-09 -1.25791433e-09 2.13491874e-09] [-2.20721219e-11 -3.74543480e-10 1.24332000e-09] [ 8.43145664e-10 -1.08008169e-09 -3.84443477e-10] [-1.13060394e-10 -5.91198479e-10 -9.00196029e-10] [ 1.34064276e-09 -1.70908865e-09 -9.60792723e-10] [ 6.69946154e-10 5.64972014e-10 1.56711200e-10] [-8.63870919e-10 -9.87259427e-10 3.19272438e-09] [-1.76935183e-09 1.54120312e-09 -1.68209935e-09] [-3.79818316e-10 1.34124792e-09 1.86353932e-10] [-7.86099658e-10 -1.22421102e-09 1.37155213e-10] [-8.19272150e-11 -2.13219331e-10 -1.27687239e-09] [-2.54682253e-09 1.66964975e-09 -2.08762596e-09] [ 2.04940148e-10 -1.03368902e-09 -1.21508900e-10] [-2.85349688e-10 -2.26495434e-10 -8.78355250e-10] [-7.18631018e-10 3.75145642e-10 -1.18232596e-10] [ 1.18299942e-09 -1.64511799e-09 1.44077911e-09]] stress = [-1.57814063e-11 -6.13506631e-13 -1.12334448e-12 5.37301024e-12 -8.07922488e-12 1.86415876e-12] energy per atom = -3.850474899561855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0