element(s): ['Al', 'Fe', 'Mg', 'Si'] AFLOW prototype label: A9BC3D5_hP18_189_fi_a_g_bh Parameter names: ['a', 'c/a', 'x3', 'x4', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6263', '1.1842657', '0.62512337', '0.5819788', '0.76262071', '0.24921377', '0.77737676'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Mg', 'Si', 'Si'] representative atom coordinates = [[0.37487663 0. 0. ] [0.75078623 0. 0.22262324] [0. 0. 0. ] [0.4180212 0. 0.5 ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.23737929]] spacegroup = 189 cell = [[6.6263, 0, 0], [-3.31315, 5.7385441330968, 0], [0, 0, 7.8473]] ========================================= Step Time Energy fmax BFGS: 0 17:07:54 -151.650035 11.581131 BFGS: 1 17:07:55 -153.899758 11.733802 BFGS: 2 17:07:55 -156.208223 11.865924 BFGS: 3 17:07:55 -158.612357 11.990873 BFGS: 4 17:07:56 -161.113813 12.102025 BFGS: 5 17:07:56 -163.718558 12.191996 BFGS: 6 17:07:57 -166.432956 12.251991 BFGS: 7 17:07:57 -169.264070 12.270736 BFGS: 8 17:07:58 -172.221883 12.239477 BFGS: 9 17:07:58 -175.318924 12.121354 BFGS: 10 17:07:59 -178.641230 11.870546 BFGS: 11 17:07:59 -182.072357 11.461784 BFGS: 12 17:08:00 -185.391575 10.876460 BFGS: 13 17:08:00 -188.400546 10.157336 BFGS: 14 17:08:00 -191.015875 9.350944 BFGS: 15 17:08:00 -193.253536 8.951421 BFGS: 16 17:08:01 -195.159631 8.694566 BFGS: 17 17:08:01 -196.768739 8.473178 BFGS: 18 17:08:01 -198.103730 8.283646 BFGS: 19 17:08:01 -199.194113 8.096277 BFGS: 20 17:08:02 -200.082427 7.928188 BFGS: 21 17:08:02 -200.817300 7.781658 BFGS: 22 17:08:02 -201.444026 7.660586 BFGS: 23 17:08:03 -201.997953 7.561757 BFGS: 24 17:08:03 -202.503681 7.486401 BFGS: 25 17:08:03 -202.978673 7.425402 BFGS: 26 17:08:04 -203.434548 7.379206 BFGS: 27 17:08:04 -203.878987 7.344235 BFGS: 28 17:08:04 -204.317121 7.318104 BFGS: 29 17:08:04 -204.752234 7.298227 BFGS: 30 17:08:05 -205.186383 7.282661 BFGS: 31 17:08:05 -205.620701 7.269534 BFGS: 32 17:08:05 -206.055689 7.257376 BFGS: 33 17:08:06 -206.491605 7.249834 BFGS: 34 17:08:06 -206.927828 7.237634 BFGS: 35 17:08:06 -207.364236 7.220800 BFGS: 36 17:08:07 -207.800735 7.207670 BFGS: 37 17:08:07 -208.237132 7.189202 BFGS: 38 17:08:07 -208.673058 7.171966 BFGS: 39 17:08:08 -209.109377 7.160108 BFGS: 40 17:08:08 -209.544225 7.130025 BFGS: 41 17:08:09 -209.978497 7.101548 BFGS: 42 17:08:09 -210.411193 7.065748 BFGS: 43 17:08:09 -210.843035 7.033191 BFGS: 44 17:08:10 -211.273113 7.000913 BFGS: 45 17:08:11 -211.702023 6.976973 BFGS: 46 17:08:12 -212.128458 6.927846 BFGS: 47 17:08:12 -212.553459 6.893191 BFGS: 48 17:08:13 -212.975324 6.838524 BFGS: 49 17:08:13 -213.394940 6.790975 BFGS: 50 17:08:14 -213.811628 6.737783 BFGS: 51 17:08:15 -214.226100 6.689362 BFGS: 52 17:08:16 -214.637060 6.622815 BFGS: 53 17:08:17 -215.044986 6.562532 BFGS: 54 17:08:18 -215.448674 6.490004 BFGS: 55 17:08:18 -215.849019 6.425047 BFGS: 56 17:08:19 -216.244764 6.348377 BFGS: 57 17:08:19 -216.637339 6.281301 BFGS: 58 17:08:20 -217.024672 6.194335 BFGS: 59 17:08:21 -217.408489 6.125001 BFGS: 60 17:08:21 -217.786741 6.080617 BFGS: 61 17:08:22 -218.161528 6.266141 BFGS: 62 17:08:22 -218.530353 6.514721 BFGS: 63 17:08:23 -218.895608 6.697336 BFGS: 64 17:08:24 -219.254856 6.945622 BFGS: 65 17:08:24 -219.610519 7.128805 BFGS: 66 17:08:25 -219.960726 7.368725 BFGS: 67 17:08:25 -220.307285 7.557548 BFGS: 68 17:08:25 -220.648286 7.795696 BFGS: 69 17:08:26 -220.985507 7.985099 BFGS: 70 17:08:27 -221.317806 8.219411 BFGS: 71 17:08:27 -221.646722 8.407698 BFGS: 72 17:08:28 -221.971298 8.638853 BFGS: 73 17:08:28 -222.292461 8.830365 BFGS: 74 17:08:28 -222.609301 9.056470 BFGS: 75 17:08:29 -222.923033 9.249255 BFGS: 76 17:08:29 -223.232926 9.471123 BFGS: 77 17:08:30 -223.540000 9.665071 BFGS: 78 17:08:30 -223.844073 9.883909 BFGS: 79 17:08:30 -224.145798 10.077958 BFGS: 80 17:08:31 -224.444741 10.292686 BFGS: 81 17:08:31 -224.741487 10.490735 BFGS: 82 17:08:32 -225.035883 10.708688 BFGS: 83 17:08:32 -225.329248 10.898748 BFGS: 84 17:08:32 -225.621572 11.115049 BFGS: 85 17:08:33 -225.912545 11.314295 BFGS: 86 17:08:33 -226.201687 11.529355 BFGS: 87 17:08:34 -226.489560 11.730222 BFGS: 88 17:08:34 -226.775886 11.948991 BFGS: 89 17:08:34 -227.061309 12.151638 BFGS: 90 17:08:34 -227.345395 12.373131 BFGS: 91 17:08:35 -227.628626 12.576473 BFGS: 92 17:08:35 -227.910578 12.802399 BFGS: 93 17:08:36 -228.191779 13.007973 BFGS: 94 17:08:37 -228.472046 13.240779 BFGS: 95 17:08:37 -228.752002 13.442693 BFGS: 96 17:08:37 -229.030616 13.685602 BFGS: 97 17:08:37 -229.308899 13.890501 BFGS: 98 17:08:37 -229.585649 14.142114 BFGS: 99 17:08:37 -229.861893 14.347673 BFGS: 100 17:08:38 -230.136433 14.611349 BFGS: 101 17:08:38 -230.410469 14.816972 BFGS: 102 17:08:38 -230.683124 15.090698 BFGS: 103 17:08:38 -230.955423 15.297862 BFGS: 104 17:08:39 -231.225288 15.585358 BFGS: 105 17:08:39 -231.494648 15.800035 BFGS: 106 17:08:39 -231.761375 16.087450 BFGS: 107 17:08:40 -232.027469 16.339594 BFGS: 108 17:08:40 -232.291033 16.589664 BFGS: 109 17:08:41 -232.552551 16.900399 BFGS: 110 17:08:41 -232.812930 17.123695 BFGS: 111 17:08:41 -233.070995 17.458753 BFGS: 112 17:08:42 -233.329209 17.684042 BFGS: 113 17:08:42 -233.585214 18.023245 BFGS: 114 17:08:43 -233.841778 18.264085 BFGS: 115 17:08:43 -234.097698 18.607030 BFGS: 116 17:08:43 -234.355245 18.855539 BFGS: 117 17:08:43 -234.612664 19.190976 BFGS: 118 17:08:43 -234.872951 19.452040 BFGS: 119 17:08:44 -235.135447 19.780972 BFGS: 120 17:08:44 -235.402215 20.049397 BFGS: 121 17:08:45 -235.672637 20.364715 BFGS: 122 17:08:45 -235.948994 20.630668 BFGS: 123 17:08:45 -236.231403 20.938396 BFGS: 124 17:08:46 -236.522280 21.193796 BFGS: 125 17:08:46 -236.821569 21.486402 BFGS: 126 17:08:46 -237.132123 21.722030 BFGS: 127 17:08:47 -237.453126 21.998212 BFGS: 128 17:08:47 -237.787944 22.205348 BFGS: 129 17:08:47 -238.136921 22.453528 BFGS: 130 17:08:48 -238.500370 22.643048 BFGS: 131 17:08:48 -238.880666 22.842816 BFGS: 132 17:08:49 -239.280156 22.993873 BFGS: 133 17:08:49 -239.700371 23.144967 BFGS: 134 17:08:50 -240.144425 23.244413 BFGS: 135 17:08:50 -240.613847 23.336269 BFGS: 136 17:08:50 -241.112884 23.360934 BFGS: 137 17:08:51 -241.643019 23.373724 BFGS: 138 17:08:51 -242.209663 23.308842 BFGS: 139 17:08:52 -242.814648 23.224135 BFGS: 140 17:08:52 -243.469039 23.044071 BFGS: 141 17:08:52 -244.175993 22.817646 BFGS: 142 17:08:53 -244.948713 22.491424 BFGS: 143 17:08:53 -245.792402 22.065900 BFGS: 144 17:08:54 -246.731610 21.544782 BFGS: 145 17:08:54 -247.769017 21.179737 BFGS: 146 17:08:55 -248.953292 20.848350 BFGS: 147 17:08:55 -250.293451 20.422281 BFGS: 148 17:08:55 -251.881406 19.748112 BFGS: 149 17:08:56 -253.750170 18.894141 BFGS: 150 17:08:56 -256.130010 18.240703 BFGS: 151 17:08:57 -259.290015 18.045208 BFGS: 152 17:08:57 -261.800265 16.941129 BFGS: 153 17:08:57 -264.050480 15.107104 BFGS: 154 17:08:58 -265.823500 12.815762 BFGS: 155 17:08:58 -267.329651 10.324729 BFGS: 156 17:08:59 -268.439941 7.826724 BFGS: 157 17:08:59 -269.277304 5.474910 BFGS: 158 17:09:00 -269.829112 3.379140 BFGS: 159 17:09:00 -270.161852 2.104699 BFGS: 160 17:09:01 -270.313306 1.656331 BFGS: 161 17:09:01 -270.355678 1.357712 BFGS: 162 17:09:02 -270.414139 1.265742 BFGS: 163 17:09:02 -270.470404 1.005399 BFGS: 164 17:09:03 -270.491587 0.375248 BFGS: 165 17:09:03 -270.494755 0.098841 BFGS: 166 17:09:04 -270.494994 0.023249 BFGS: 167 17:09:04 -270.495007 0.008468 BFGS: 168 17:09:05 -270.495013 0.006333 BFGS: 169 17:09:05 -270.495014 0.004194 BFGS: 170 17:09:06 -270.495014 0.001485 BFGS: 171 17:09:06 -270.495014 0.000386 BFGS: 172 17:09:07 -270.495014 0.000043 BFGS: 173 17:09:07 -270.495014 0.000007 BFGS: 174 17:09:07 -270.495014 0.000000 BFGS: 175 17:09:08 -270.495014 0.000000 BFGS: 176 17:09:09 -270.495014 0.000000 Minimization converged after 176 steps. Maximum force component: 4.5517659538934885e-09 eV/Angstrom Maximum stress component: 4.445390517512112e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Mg', 'Mg', 'Mg', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.67616688e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 3.67616688e-01 0.00000000e+00] [6.32383312e-01 6.32383312e-01 4.59216941e-34] [6.88754213e-01 0.00000000e+00 2.51579541e-01] [1.00000000e+00 6.88754213e-01 2.51579541e-01] [3.11245787e-01 3.11245787e-01 2.51579541e-01] [6.88754213e-01 0.00000000e+00 7.48420459e-01] [1.00000000e+00 6.88754213e-01 7.48420459e-01] [3.11245787e-01 3.11245787e-01 7.48420459e-01] [1.00000000e+00 0.00000000e+00 0.00000000e+00] [3.58380494e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.58380494e-01 5.00000000e-01] [6.41619506e-01 6.41619506e-01 5.00000000e-01] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.41012800e-01] [3.33333333e-01 6.66666667e-01 7.58987200e-01] [6.66666667e-01 3.33333333e-01 7.58987200e-01] [6.66666667e-01 3.33333333e-01 2.41012800e-01]] cellpar = Cell([[6.464971009501557, 7.211246855184916e-17, -1.1261631285578651e-36], [-3.2324855047507786, 5.598829128958273, -4.589266845685148e-36], [5.435537580254246e-36, 8.81148699633299e-37, 4.650528607694216]]) forces = [[-2.95488649e-10 -3.29598012e-27 3.05718351e-31] [ 1.47744325e-10 -2.55900677e-10 6.11436701e-31] [ 1.47744325e-10 2.55900677e-10 -2.61230047e-46] [ 4.55176595e-09 5.07483779e-26 3.99266127e-10] [-2.27588298e-09 3.94194495e-09 3.99266127e-10] [-2.27588298e-09 -3.94194495e-09 3.99266127e-10] [ 4.55176595e-09 5.07837115e-26 -3.99266127e-10] [-2.27588298e-09 3.94194495e-09 -3.99266127e-10] [-2.27588298e-09 -3.94194495e-09 -3.99266127e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.41911782e-10 -2.68953227e-27 4.21397294e-47] [ 1.20955891e-10 -2.09501749e-10 1.71725089e-46] [ 1.20955891e-10 2.09501749e-10 -2.13864818e-46] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.91248608e-30 -3.31252306e-30 -1.77425946e-09] [ 1.27499072e-30 -2.20834871e-30 1.77425946e-09] [ 2.07375436e-45 3.36173916e-46 1.77425946e-09] [-2.07375436e-45 -3.36173916e-46 -1.77425946e-09]] stress = [-4.44539052e-11 -4.44539052e-11 -3.15809692e-11 -1.57797338e-33 -5.46626012e-34 6.83496675e-27] energy per atom = -15.027500799112094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0