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 12:05:55 -161.663402 4.220298 BFGS: 1 12:05:55 -164.411018 3.005859 BFGS: 2 12:05:56 -165.861932 2.151475 BFGS: 3 12:05:56 -166.828709 1.576491 BFGS: 4 12:05:57 -167.541304 1.409317 BFGS: 5 12:05:58 -168.052878 1.258270 BFGS: 6 12:05:58 -168.403325 1.134871 BFGS: 7 12:05:59 -168.669888 1.033752 BFGS: 8 12:06:00 -168.897465 0.949505 BFGS: 9 12:06:00 -169.108937 0.877184 BFGS: 10 12:06:01 -169.314106 0.812903 BFGS: 11 12:06:02 -169.516364 0.810769 BFGS: 12 12:06:02 -169.716304 0.817775 BFGS: 13 12:06:03 -169.913305 0.810837 BFGS: 14 12:06:04 -170.106271 0.793039 BFGS: 15 12:06:04 -170.293963 0.772503 BFGS: 16 12:06:05 -170.475151 0.749231 BFGS: 17 12:06:06 -170.648672 0.726250 BFGS: 18 12:06:07 -170.813479 0.697634 BFGS: 19 12:06:07 -170.968625 0.660174 BFGS: 20 12:06:08 -171.113225 0.613373 BFGS: 21 12:06:09 -171.246558 0.556734 BFGS: 22 12:06:10 -171.368052 0.489933 BFGS: 23 12:06:11 -171.477203 0.448913 BFGS: 24 12:06:12 -171.573590 0.412397 BFGS: 25 12:06:12 -171.654217 0.367143 BFGS: 26 12:06:13 -171.713649 0.745442 BFGS: 27 12:06:14 -171.795393 0.564842 BFGS: 28 12:06:15 -171.870565 0.535165 BFGS: 29 12:06:16 -171.922646 0.483455 BFGS: 30 12:06:17 -172.038314 0.424802 BFGS: 31 12:06:18 -172.099688 0.441790 BFGS: 32 12:06:19 -172.139535 0.411175 BFGS: 33 12:06:19 -172.180117 0.265182 BFGS: 34 12:06:20 -172.208613 0.426675 BFGS: 35 12:06:21 -172.246871 0.366406 BFGS: 36 12:06:22 -172.265719 0.360532 BFGS: 37 12:06:23 -172.285056 0.330153 BFGS: 38 12:06:24 -172.304569 0.293209 BFGS: 39 12:06:25 -172.317467 0.312801 BFGS: 40 12:06:26 -172.337118 0.324391 BFGS: 41 12:06:27 -172.356487 0.243618 BFGS: 42 12:06:28 -172.376647 0.230671 BFGS: 43 12:06:29 -172.393550 0.223327 BFGS: 44 12:06:29 -172.406730 0.230192 BFGS: 45 12:06:30 -172.420215 0.276383 BFGS: 46 12:06:31 -172.433292 0.224336 BFGS: 47 12:06:32 -172.445576 0.197076 BFGS: 48 12:06:33 -172.457237 0.194293 BFGS: 49 12:06:34 -172.468976 0.182904 BFGS: 50 12:06:35 -172.482206 0.220014 BFGS: 51 12:06:36 -172.496902 0.204035 BFGS: 52 12:06:36 -172.511148 0.247545 BFGS: 53 12:06:37 -172.524900 0.252385 BFGS: 54 12:06:38 -172.538100 0.256784 BFGS: 55 12:06:39 -172.530227 2.073191 BFGS: 56 12:06:40 -172.569697 0.300589 BFGS: 57 12:06:40 -172.582249 0.281169 BFGS: 58 12:06:41 -172.605918 0.391810 BFGS: 59 12:06:42 -172.629426 0.409876 BFGS: 60 12:06:43 -172.649355 0.420451 BFGS: 61 12:06:44 -172.669580 0.725344 BFGS: 62 12:06:45 -172.710677 1.249333 BFGS: 63 12:06:46 -172.757849 1.541293 BFGS: 64 12:06:46 -172.791966 1.002219 BFGS: 65 12:06:47 -172.804713 0.422660 BFGS: 66 12:06:48 -172.830014 0.364351 BFGS: 67 12:06:49 -172.865693 0.328666 BFGS: 68 12:06:50 -172.890986 0.210203 BFGS: 69 12:06:51 -172.909970 0.304192 BFGS: 70 12:06:52 -172.926732 0.313239 BFGS: 71 12:06:52 -172.943525 0.386479 BFGS: 72 12:06:53 -172.953486 1.280268 BFGS: 73 12:06:54 -172.969403 0.771749 BFGS: 74 12:06:55 -172.988275 0.259523 BFGS: 75 12:06:56 -173.007385 0.252619 BFGS: 76 12:06:57 -173.032807 0.303143 BFGS: 77 12:06:58 -173.054927 0.340756 BFGS: 78 12:06:59 -173.076329 0.364410 BFGS: 79 12:07:00 -173.100526 0.345546 BFGS: 80 12:07:01 -173.122402 0.288813 BFGS: 81 12:07:01 -173.142873 0.236094 BFGS: 82 12:07:02 -173.160873 0.253427 BFGS: 83 12:07:03 -173.178124 0.260634 BFGS: 84 12:07:04 -173.197469 0.260487 BFGS: 85 12:07:05 -173.216990 0.289662 BFGS: 86 12:07:06 -173.238456 0.296303 BFGS: 87 12:07:06 -173.260648 0.514082 BFGS: 88 12:07:07 -173.281334 0.470645 BFGS: 89 12:07:08 -173.304136 0.246694 BFGS: 90 12:07:09 -173.319907 0.253332 BFGS: 91 12:07:10 -173.337173 0.239309 BFGS: 92 12:07:11 -173.352822 0.256381 BFGS: 93 12:07:12 -173.370629 0.267875 BFGS: 94 12:07:13 -173.395778 0.291629 BFGS: 95 12:07:14 -173.422739 0.318749 BFGS: 96 12:07:14 -173.437128 0.277133 BFGS: 97 12:07:15 -173.461620 0.508158 BFGS: 98 12:07:16 -173.472669 0.232069 BFGS: 99 12:07:17 -173.484638 0.222483 BFGS: 100 12:07:18 -173.495239 0.208146 BFGS: 101 12:07:18 -173.506586 0.204714 BFGS: 102 12:07:19 -173.515622 0.264807 BFGS: 103 12:07:20 -173.525156 0.221247 BFGS: 104 12:07:21 -173.533256 0.167164 BFGS: 105 12:07:22 -173.543077 0.167177 BFGS: 106 12:07:22 -173.551099 0.126935 BFGS: 107 12:07:23 -173.557706 0.115845 BFGS: 108 12:07:24 -173.564048 0.120989 BFGS: 109 12:07:25 -173.569371 0.136620 BFGS: 110 12:07:26 -173.574655 0.112226 BFGS: 111 12:07:26 -173.579759 0.119470 BFGS: 112 12:07:27 -173.585004 0.125599 BFGS: 113 12:07:28 -173.590194 0.125852 BFGS: 114 12:07:29 -173.595041 0.115746 BFGS: 115 12:07:30 -173.618288 1.829186 BFGS: 116 12:07:30 -173.681587 3.016321 BFGS: 117 12:07:31 -173.728913 2.692832 BFGS: 118 12:07:32 -173.788851 1.902521 BFGS: 119 12:07:33 -173.880370 1.145732 BFGS: 120 12:07:34 -173.949676 0.740720 BFGS: 121 12:07:35 -173.990844 0.490319 BFGS: 122 12:07:36 -174.031229 0.715755 BFGS: 123 12:07:37 -174.056394 0.844284 BFGS: 124 12:07:38 -174.079803 0.873777 BFGS: 125 12:07:38 -174.109991 0.807840 BFGS: 126 12:07:39 -174.129194 0.667246 BFGS: 127 12:07:40 -174.148258 0.522184 BFGS: 128 12:07:41 -174.164828 0.430203 BFGS: 129 12:07:42 -174.179258 0.341394 BFGS: 130 12:07:43 -174.191350 0.313131 BFGS: 131 12:07:43 -174.200561 0.342009 BFGS: 132 12:07:44 -174.208202 0.330725 BFGS: 133 12:07:45 -174.216309 0.333304 BFGS: 134 12:07:46 -174.223696 0.299064 BFGS: 135 12:07:47 -174.232208 0.290603 BFGS: 136 12:07:48 -174.239574 0.250078 BFGS: 137 12:07:49 -174.249507 0.243575 BFGS: 138 12:07:50 -174.259961 0.243388 BFGS: 139 12:07:51 -174.270186 0.659939 BFGS: 140 12:07:52 -174.317165 1.619719 BFGS: 141 12:07:53 -174.487758 1.262691 BFGS: 142 12:07:54 -174.555744 1.410598 BFGS: 143 12:07:54 -174.615893 1.134816 BFGS: 144 12:07:55 -174.700745 1.396304 BFGS: 145 12:07:56 -174.743726 0.788323 BFGS: 146 12:07:57 -174.796725 0.745567 BFGS: 147 12:07:58 -174.847160 0.565764 BFGS: 148 12:07:59 -174.875835 0.435011 BFGS: 149 12:08:00 -174.899011 0.526032 BFGS: 150 12:08:01 -174.913096 0.457066 BFGS: 151 12:08:02 -174.941225 0.471172 BFGS: 152 12:08:03 -174.966873 0.487456 BFGS: 153 12:08:04 -174.998044 0.552565 BFGS: 154 12:08:05 -175.019577 0.345084 BFGS: 155 12:08:06 -175.048712 1.556600 BFGS: 156 12:08:06 -175.067005 0.300981 BFGS: 157 12:08:07 -175.080698 0.366500 BFGS: 158 12:08:09 -175.104951 0.494491 BFGS: 159 12:08:10 -175.117256 0.273713 BFGS: 160 12:08:10 -175.127101 0.226106 BFGS: 161 12:08:11 -175.143192 0.247031 BFGS: 162 12:08:12 -175.153546 0.301211 BFGS: 163 12:08:13 -175.164587 0.245111 BFGS: 164 12:08:14 -175.174236 0.185244 BFGS: 165 12:08:15 -175.181695 0.180665 BFGS: 166 12:08:16 -175.188299 0.176619 BFGS: 167 12:08:17 -175.194984 0.404532 BFGS: 168 12:08:17 -175.201107 0.227611 BFGS: 169 12:08:18 -175.207559 0.231148 BFGS: 170 12:08:19 -175.215131 0.170739 BFGS: 171 12:08:20 -175.223139 0.169639 BFGS: 172 12:08:21 -175.232492 0.193625 BFGS: 173 12:08:22 -175.240677 0.236097 BFGS: 174 12:08:22 -175.247580 0.168458 BFGS: 175 12:08:23 -175.253265 0.126519 BFGS: 176 12:08:24 -175.259495 0.126074 BFGS: 177 12:08:25 -175.266676 0.131920 BFGS: 178 12:08:26 -175.274529 0.228664 BFGS: 179 12:08:27 -175.281833 0.162256 BFGS: 180 12:08:28 -175.290237 0.214881 BFGS: 181 12:08:29 -175.298136 0.156264 BFGS: 182 12:08:30 -175.305418 0.169084 BFGS: 183 12:08:30 -175.312002 0.162751 BFGS: 184 12:08:31 -175.317286 0.135831 BFGS: 185 12:08:32 -175.322217 0.148985 BFGS: 186 12:08:33 -175.327110 0.148436 BFGS: 187 12:08:34 -175.331749 0.128861 BFGS: 188 12:08:34 -175.335700 0.108950 BFGS: 189 12:08:35 -175.339200 0.113436 BFGS: 190 12:08:36 -175.342500 0.116789 BFGS: 191 12:08:37 -175.345795 0.098636 BFGS: 192 12:08:38 -175.349109 0.099531 BFGS: 193 12:08:39 -175.352283 0.093204 BFGS: 194 12:08:40 -175.355090 0.094985 BFGS: 195 12:08:41 -175.357709 0.087459 BFGS: 196 12:08:42 -175.360383 0.087654 BFGS: 197 12:08:42 -175.363070 0.094410 BFGS: 198 12:08:43 -175.365810 0.089536 BFGS: 199 12:08:44 -175.368848 0.091126 BFGS: 200 12:08:45 -175.372161 0.103595 BFGS: 201 12:08:46 -175.375299 0.090248 BFGS: 202 12:08:47 -175.377785 0.078209 BFGS: 203 12:08:48 -175.379575 0.077562 BFGS: 204 12:08:49 -175.380954 0.074018 BFGS: 205 12:08:50 -175.382176 0.070493 BFGS: 206 12:08:50 -175.383244 0.067937 BFGS: 207 12:08:51 -175.384115 0.064334 BFGS: 208 12:08:52 -175.384865 0.059815 BFGS: 209 12:08:53 -175.385588 0.068714 BFGS: 210 12:08:54 -175.386319 0.071743 BFGS: 211 12:08:54 -175.388457 0.244025 BFGS: 212 12:08:55 -175.395461 0.617763 BFGS: 213 12:08:56 -175.402402 0.631453 BFGS: 214 12:08:57 -175.426611 0.621318 BFGS: 215 12:08:58 -175.472088 0.434394 BFGS: 216 12:08:59 -175.502215 0.272110 BFGS: 217 12:09:00 -175.519175 0.233570 BFGS: 218 12:09:01 -175.561094 0.883945 BFGS: 219 12:09:02 -175.644898 0.434037 BFGS: 220 12:09:03 -175.681442 0.402883 BFGS: 221 12:09:03 -175.697691 0.263421 BFGS: 222 12:09:04 -175.709726 0.250158 BFGS: 223 12:09:05 -175.717073 0.172253 BFGS: 224 12:09:06 -175.725994 0.161243 BFGS: 225 12:09:07 -175.730307 0.138406 BFGS: 226 12:09:08 -175.733713 0.118184 BFGS: 227 12:09:09 -175.736266 0.106518 BFGS: 228 12:09:10 -175.739009 0.113130 BFGS: 229 12:09:10 -175.741439 0.125675 BFGS: 230 12:09:11 -175.743690 0.130789 BFGS: 231 12:09:12 -175.745797 0.121246 BFGS: 232 12:09:13 -175.748011 0.103090 BFGS: 233 12:09:14 -175.750370 0.112561 BFGS: 234 12:09:15 -175.752664 0.120696 BFGS: 235 12:09:16 -175.754715 0.113757 BFGS: 236 12:09:16 -175.756435 0.104698 BFGS: 237 12:09:17 -175.757758 0.108434 BFGS: 238 12:09:18 -175.758851 0.117973 BFGS: 239 12:09:19 -175.759950 0.122124 BFGS: 240 12:09:20 -175.761231 0.129647 BFGS: 241 12:09:21 -175.762691 0.135397 BFGS: 242 12:09:22 -175.764095 0.134677 BFGS: 243 12:09:23 -175.765303 0.129701 BFGS: 244 12:09:24 -175.766440 0.124142 BFGS: 245 12:09:25 -175.767718 0.118598 BFGS: 246 12:09:26 -175.769180 0.112474 BFGS: 247 12:09:27 -175.770636 0.105475 BFGS: 248 12:09:28 -175.771975 0.099196 BFGS: 249 12:09:29 -175.773321 0.094326 BFGS: 250 12:09:31 -175.774736 0.090508 BFGS: 251 12:09:32 -175.776029 0.086618 BFGS: 252 12:09:33 -175.777125 0.082483 BFGS: 253 12:09:34 -175.778148 0.087811 BFGS: 254 12:09:35 -175.779265 0.090936 BFGS: 255 12:09:36 -175.780555 0.084200 BFGS: 256 12:09:37 -175.781866 0.075853 BFGS: 257 12:09:38 -175.783031 0.078287 BFGS: 258 12:09:40 -175.784085 0.080836 BFGS: 259 12:09:41 -175.785131 0.082477 BFGS: 260 12:09:42 -175.786137 0.082362 BFGS: 261 12:09:43 -175.787001 0.081172 BFGS: 262 12:09:44 -175.787706 0.080124 BFGS: 263 12:09:45 -175.788322 0.079868 BFGS: 264 12:09:46 -175.788886 0.080058 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-177.121845 0.000000 BFGS: 5687 13:19:34 -177.121845 0.000000 BFGS: 5688 13:19:35 -177.121845 0.000000 BFGS: 5689 13:19:35 -177.121845 0.000000 BFGS: 5690 13:19:36 -177.121845 0.000000 BFGS: 5691 13:19:37 -177.121845 0.000000 BFGS: 5692 13:19:37 -177.121845 0.000000 BFGS: 5693 13:19:38 -177.121845 0.000000 BFGS: 5694 13:19:38 -177.121845 0.000000 BFGS: 5695 13:19:39 -177.121845 0.000000 BFGS: 5696 13:19:39 -177.121845 0.000000 BFGS: 5697 13:19:40 -177.121845 0.000000 BFGS: 5698 13:19:40 -177.121845 0.000000 BFGS: 5699 13:19:41 -177.121845 0.000000 BFGS: 5700 13:19:41 -177.121845 0.000000 BFGS: 5701 13:19:42 -177.121845 0.000000 BFGS: 5702 13:19:43 -177.121845 0.000000 BFGS: 5703 13:19:43 -177.121845 0.000000 BFGS: 5704 13:19:44 -177.121845 0.000000 BFGS: 5705 13:19:44 -177.121845 0.000000 BFGS: 5706 13:19:45 -177.121845 0.000000 BFGS: 5707 13:19:45 -177.121845 0.000000 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