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 14:05:41 -151.650035 11.5811 BFGS: 1 14:05:41 -153.899758 11.7338 BFGS: 2 14:05:41 -156.208223 11.8659 BFGS: 3 14:05:41 -158.612357 11.9909 BFGS: 4 14:05:41 -161.113813 12.1020 BFGS: 5 14:05:41 -163.718558 12.1920 BFGS: 6 14:05:41 -166.432956 12.2520 BFGS: 7 14:05:41 -169.264070 12.2707 BFGS: 8 14:05:41 -172.221883 12.2395 BFGS: 9 14:05:41 -175.318924 12.1214 BFGS: 10 14:05:41 -178.641230 11.8705 BFGS: 11 14:05:41 -182.072357 11.4618 BFGS: 12 14:05:42 -185.391575 10.8765 BFGS: 13 14:05:42 -188.400546 10.1573 BFGS: 14 14:05:42 -191.015875 9.3509 BFGS: 15 14:05:42 -193.253536 8.9514 BFGS: 16 14:05:42 -195.159631 8.6946 BFGS: 17 14:05:42 -196.768739 8.4732 BFGS: 18 14:05:42 -198.103730 8.2836 BFGS: 19 14:05:42 -199.194113 8.0963 BFGS: 20 14:05:42 -200.082427 7.9282 BFGS: 21 14:05:42 -200.817300 7.7817 BFGS: 22 14:05:43 -201.444026 7.6606 BFGS: 23 14:05:43 -201.997953 7.5618 BFGS: 24 14:05:43 -202.503681 7.4864 BFGS: 25 14:05:43 -202.978673 7.4254 BFGS: 26 14:05:43 -203.434548 7.3792 BFGS: 27 14:05:43 -203.878987 7.3442 BFGS: 28 14:05:43 -204.317121 7.3181 BFGS: 29 14:05:44 -204.752234 7.2982 BFGS: 30 14:05:44 -205.186383 7.2827 BFGS: 31 14:05:44 -205.620701 7.2695 BFGS: 32 14:05:44 -206.055689 7.2574 BFGS: 33 14:05:44 -206.491605 7.2498 BFGS: 34 14:05:44 -206.927828 7.2376 BFGS: 35 14:05:44 -207.364236 7.2208 BFGS: 36 14:05:44 -207.800735 7.2077 BFGS: 37 14:05:44 -208.237132 7.1892 BFGS: 38 14:05:45 -208.673058 7.1720 BFGS: 39 14:05:45 -209.109377 7.1601 BFGS: 40 14:05:45 -209.544225 7.1300 BFGS: 41 14:05:45 -209.978497 7.1015 BFGS: 42 14:05:45 -210.411193 7.0657 BFGS: 43 14:05:45 -210.843035 7.0332 BFGS: 44 14:05:45 -211.273113 7.0009 BFGS: 45 14:05:45 -211.702023 6.9770 BFGS: 46 14:05:45 -212.128458 6.9278 BFGS: 47 14:05:45 -212.553459 6.8932 BFGS: 48 14:05:45 -212.975324 6.8385 BFGS: 49 14:05:45 -213.394940 6.7910 BFGS: 50 14:05:45 -213.811628 6.7378 BFGS: 51 14:05:45 -214.226100 6.6894 BFGS: 52 14:05:45 -214.637060 6.6228 BFGS: 53 14:05:45 -215.044986 6.5625 BFGS: 54 14:05:45 -215.448674 6.4900 BFGS: 55 14:05:45 -215.849019 6.4250 BFGS: 56 14:05:45 -216.244764 6.3484 BFGS: 57 14:05:46 -216.637339 6.2813 BFGS: 58 14:05:46 -217.024672 6.1943 BFGS: 59 14:05:46 -217.408489 6.1250 BFGS: 60 14:05:46 -217.786741 6.0806 BFGS: 61 14:05:46 -218.161528 6.2661 BFGS: 62 14:05:46 -218.530353 6.5147 BFGS: 63 14:05:46 -218.895608 6.6973 BFGS: 64 14:05:46 -219.254856 6.9456 BFGS: 65 14:05:46 -219.610519 7.1288 BFGS: 66 14:05:46 -219.960726 7.3687 BFGS: 67 14:05:46 -220.307285 7.5575 BFGS: 68 14:05:46 -220.648286 7.7957 BFGS: 69 14:05:47 -220.985507 7.9851 BFGS: 70 14:05:47 -221.317806 8.2194 BFGS: 71 14:05:47 -221.646722 8.4077 BFGS: 72 14:05:47 -221.971298 8.6389 BFGS: 73 14:05:47 -222.292461 8.8304 BFGS: 74 14:05:47 -222.609301 9.0565 BFGS: 75 14:05:47 -222.923033 9.2493 BFGS: 76 14:05:47 -223.232926 9.4711 BFGS: 77 14:05:47 -223.540000 9.6651 BFGS: 78 14:05:47 -223.844073 9.8839 BFGS: 79 14:05:47 -224.145798 10.0780 BFGS: 80 14:05:47 -224.444741 10.2927 BFGS: 81 14:05:48 -224.741487 10.4907 BFGS: 82 14:05:48 -225.035883 10.7087 BFGS: 83 14:05:48 -225.329248 10.8987 BFGS: 84 14:05:48 -225.621572 11.1150 BFGS: 85 14:05:48 -225.912545 11.3143 BFGS: 86 14:05:48 -226.201687 11.5294 BFGS: 87 14:05:48 -226.489560 11.7302 BFGS: 88 14:05:48 -226.775886 11.9490 BFGS: 89 14:05:48 -227.061309 12.1516 BFGS: 90 14:05:48 -227.345395 12.3731 BFGS: 91 14:05:48 -227.628626 12.5765 BFGS: 92 14:05:48 -227.910578 12.8024 BFGS: 93 14:05:49 -228.191779 13.0080 BFGS: 94 14:05:49 -228.472046 13.2408 BFGS: 95 14:05:49 -228.752002 13.4427 BFGS: 96 14:05:49 -229.030616 13.6856 BFGS: 97 14:05:49 -229.308899 13.8905 BFGS: 98 14:05:49 -229.585649 14.1421 BFGS: 99 14:05:49 -229.861893 14.3477 BFGS: 100 14:05:49 -230.136433 14.6113 BFGS: 101 14:05:49 -230.410469 14.8170 BFGS: 102 14:05:49 -230.683124 15.0907 BFGS: 103 14:05:49 -230.955423 15.2979 BFGS: 104 14:05:49 -231.225288 15.5854 BFGS: 105 14:05:50 -231.494648 15.8000 BFGS: 106 14:05:50 -231.761375 16.0875 BFGS: 107 14:05:50 -232.027469 16.3396 BFGS: 108 14:05:50 -232.291033 16.5897 BFGS: 109 14:05:50 -232.552551 16.9004 BFGS: 110 14:05:50 -232.812930 17.1237 BFGS: 111 14:05:50 -233.070995 17.4588 BFGS: 112 14:05:50 -233.329209 17.6840 BFGS: 113 14:05:51 -233.585214 18.0232 BFGS: 114 14:05:51 -233.841778 18.2641 BFGS: 115 14:05:51 -234.097698 18.6070 BFGS: 116 14:05:51 -234.355245 18.8555 BFGS: 117 14:05:51 -234.612664 19.1910 BFGS: 118 14:05:51 -234.872951 19.4520 BFGS: 119 14:05:51 -235.135447 19.7810 BFGS: 120 14:05:52 -235.402215 20.0494 BFGS: 121 14:05:52 -235.672637 20.3647 BFGS: 122 14:05:52 -235.948994 20.6307 BFGS: 123 14:05:52 -236.231403 20.9384 BFGS: 124 14:05:52 -236.522280 21.1938 BFGS: 125 14:05:52 -236.821569 21.4864 BFGS: 126 14:05:52 -237.132123 21.7220 BFGS: 127 14:05:52 -237.453126 21.9982 BFGS: 128 14:05:52 -237.787944 22.2053 BFGS: 129 14:05:52 -238.136921 22.4535 BFGS: 130 14:05:53 -238.500370 22.6430 BFGS: 131 14:05:53 -238.880666 22.8428 BFGS: 132 14:05:53 -239.280156 22.9939 BFGS: 133 14:05:53 -239.700371 23.1450 BFGS: 134 14:05:53 -240.144425 23.2444 BFGS: 135 14:05:53 -240.613847 23.3363 BFGS: 136 14:05:53 -241.112884 23.3609 BFGS: 137 14:05:53 -241.643019 23.3737 BFGS: 138 14:05:53 -242.209663 23.3088 BFGS: 139 14:05:53 -242.814648 23.2241 BFGS: 140 14:05:53 -243.469039 23.0441 BFGS: 141 14:05:54 -244.175993 22.8176 BFGS: 142 14:05:54 -244.948713 22.4914 BFGS: 143 14:05:54 -245.792402 22.0659 BFGS: 144 14:05:54 -246.731610 21.5448 BFGS: 145 14:05:54 -247.769017 21.1797 BFGS: 146 14:05:54 -248.953292 20.8484 BFGS: 147 14:05:55 -250.293451 20.4223 BFGS: 148 14:05:55 -251.881406 19.7481 BFGS: 149 14:05:55 -253.750170 18.8941 BFGS: 150 14:05:55 -256.130010 18.2407 BFGS: 151 14:05:55 -259.290015 18.0452 BFGS: 152 14:05:55 -261.800265 16.9411 BFGS: 153 14:05:56 -264.050480 15.1071 BFGS: 154 14:05:56 -265.823500 12.8158 BFGS: 155 14:05:56 -267.329651 10.3247 BFGS: 156 14:05:56 -268.439941 7.8267 BFGS: 157 14:05:56 -269.277304 5.4749 BFGS: 158 14:05:56 -269.829112 3.3791 BFGS: 159 14:05:56 -270.161852 2.1047 BFGS: 160 14:05:57 -270.313306 1.6563 BFGS: 161 14:05:57 -270.355678 1.3577 BFGS: 162 14:05:57 -270.414139 1.2657 BFGS: 163 14:05:57 -270.470404 1.0054 BFGS: 164 14:05:58 -270.491587 0.3752 BFGS: 165 14:05:58 -270.494755 0.0988 BFGS: 166 14:05:58 -270.494994 0.0232 BFGS: 167 14:05:58 -270.495007 0.0085 BFGS: 168 14:05:58 -270.495013 0.0063 BFGS: 169 14:05:59 -270.495014 0.0042 BFGS: 170 14:05:59 -270.495014 0.0015 BFGS: 171 14:05:59 -270.495014 0.0004 BFGS: 172 14:05:59 -270.495014 0.0000 BFGS: 173 14:05:59 -270.495014 0.0000 BFGS: 174 14:05:59 -270.495014 0.0000 BFGS: 175 14:05:59 -270.495014 0.0000 BFGS: 176 14:06:00 -270.495014 0.0000 Minimization converged after 176 steps. Maximum force component: 4.551561362341214e-09 eV/Angstrom Maximum stress component: 4.445410432922546e-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 3.13717041e-32 1.57314427e-34] [1.00000000e+00 3.67616688e-01 0.00000000e+00] [6.32383312e-01 6.32383312e-01 0.00000000e+00] [6.88754213e-01 2.03646524e-32 2.51579541e-01] [1.00000000e+00 6.88754213e-01 2.51579541e-01] [3.11245787e-01 3.11245787e-01 2.51579541e-01] [6.88754213e-01 4.73344237e-32 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 3.58914633e-68] [3.58380494e-01 6.85235269e-32 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([[6.464971009501554, 3.564079823134401e-17, -9.854700324911837e-37], [-3.232485504750777, 5.5988291289582754, 1.279696625373127e-36], [1.081496289442242e-35, -1.2546459486025654e-35, 4.650528607694216]]) forces = [[-2.95346749e-10 -1.62821981e-27 1.22287340e-30] [ 1.47673374e-10 -2.55777787e-10 3.05718351e-31] [ 1.47673374e-10 2.55777787e-10 -6.11436701e-31] [ 4.55156136e-09 2.50859956e-26 3.99322022e-10] [-2.27578068e-09 3.94176777e-09 3.99322022e-10] [-2.27578068e-09 -3.94176777e-09 3.99322022e-10] [ 4.55156136e-09 2.50987856e-26 -3.99322022e-10] [-2.27578068e-09 3.94176777e-09 -3.99322022e-10] [-2.27578068e-09 -3.94176777e-09 -3.99322022e-10] [-2.71998020e-29 4.71114391e-29 1.07680281e-65] [-2.41853244e-10 -1.33625944e-27 -1.22287340e-30] [ 1.20926622e-10 -2.09451053e-10 -1.22287340e-30] [ 1.20926622e-10 2.09451053e-10 1.10069567e-47] [-3.39997526e-30 5.88892989e-30 1.34600352e-66] [-6.79995051e-30 4.74930280e-45 -1.77429380e-09] [-1.01999258e-29 5.88892989e-30 1.77429380e-09] [ 1.18999134e-29 -8.83339483e-30 1.77429380e-09] [ 6.79995051e-30 -1.17778598e-29 -1.77429380e-09]] stress = [-4.44541043e-11 -4.44541043e-11 -3.15820436e-11 -7.79431101e-47 1.11572622e-46 -1.72544233e-26] energy per atom = -15.027500799112099 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0