element(s): ['H', 'Mg'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2712', '0.58825315', '1.131526', '0.63922833', '0.57446178', '0.023082521', '0.33182482', '0.75216342', '0.89681864'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'Mg'] representative atom coordinates = [[0.63922833 0.25 0.57446178] [0.02308252 0.25 0.33182482] [0.75216342 0.25 0.89681864]] spacegroup = 62 cell = [[5.2712, 0, 0], [0, 3.1008, 0], [0, 0, 5.9645]] ========================================= Step Time Energy fmax BFGS: 0 15:48:05 -13.600334 1.8663 BFGS: 1 15:48:06 -13.764051 1.8772 BFGS: 2 15:48:07 -14.077065 1.9034 BFGS: 3 15:48:07 -14.396619 1.9394 BFGS: 4 15:48:08 -14.719881 1.9723 BFGS: 5 15:48:09 -15.045028 2.0024 BFGS: 6 15:48:09 -15.370090 2.0296 BFGS: 7 15:48:10 -15.692817 2.0515 BFGS: 8 15:48:10 -16.011431 2.0684 BFGS: 9 15:48:11 -16.324656 2.0839 BFGS: 10 15:48:12 -16.632239 2.0898 BFGS: 11 15:48:12 -16.933390 2.0911 BFGS: 12 15:48:13 -17.228565 2.0860 BFGS: 13 15:48:14 -17.518566 2.0762 BFGS: 14 15:48:14 -17.805172 2.0613 BFGS: 15 15:48:15 -18.089524 2.0412 BFGS: 16 15:48:15 -18.371672 2.0167 BFGS: 17 15:48:16 -18.652658 1.9938 BFGS: 18 15:48:17 -18.932950 1.9594 BFGS: 19 15:48:18 -19.212641 1.9194 BFGS: 20 15:48:18 -19.492122 1.8732 BFGS: 21 15:48:19 -19.771476 1.8233 BFGS: 22 15:48:20 -20.050642 1.7647 BFGS: 23 15:48:21 -20.329625 1.6989 BFGS: 24 15:48:22 -20.608340 1.7659 BFGS: 25 15:48:23 -20.886482 1.8948 BFGS: 26 15:48:23 -21.162678 2.0187 BFGS: 27 15:48:24 -21.434678 2.1358 BFGS: 28 15:48:24 -21.701143 2.2410 BFGS: 29 15:48:26 -21.961239 2.3341 BFGS: 30 15:48:26 -22.214213 2.4138 BFGS: 31 15:48:27 -22.459272 2.4758 BFGS: 32 15:48:28 -22.695543 2.5183 BFGS: 33 15:48:29 -22.921850 2.5357 BFGS: 34 15:48:30 -23.136936 2.5237 BFGS: 35 15:48:31 -23.339719 2.4757 BFGS: 36 15:48:31 -23.528478 2.3876 BFGS: 37 15:48:32 -23.701975 2.2516 BFGS: 38 15:48:33 -23.859039 2.0615 BFGS: 39 15:48:34 -23.999355 1.8121 BFGS: 40 15:48:34 -24.124938 1.4979 BFGS: 41 15:48:35 -24.242374 1.2636 BFGS: 42 15:48:35 -24.363220 1.1646 BFGS: 43 15:48:36 -24.505138 1.1085 BFGS: 44 15:48:37 -24.685588 1.1125 BFGS: 45 15:48:37 -24.883569 1.1819 BFGS: 46 15:48:38 -25.083144 1.2360 BFGS: 47 15:48:38 -25.283921 1.2262 BFGS: 48 15:48:39 -25.483744 1.3784 BFGS: 49 15:48:40 -25.682856 1.5319 BFGS: 50 15:48:40 -25.880279 1.6592 BFGS: 51 15:48:41 -26.079461 1.7411 BFGS: 52 15:48:41 -26.275686 1.7713 BFGS: 53 15:48:42 -26.465713 1.7360 BFGS: 54 15:48:43 -26.642096 1.6422 BFGS: 55 15:48:43 -26.796238 1.5164 BFGS: 56 15:48:44 -26.935753 1.3584 BFGS: 57 15:48:45 -27.060163 1.3696 BFGS: 58 15:48:46 -27.179295 1.5942 BFGS: 59 15:48:47 -27.300374 1.8067 BFGS: 60 15:48:47 -27.459883 2.0399 BFGS: 61 15:48:48 -27.723020 2.3367 BFGS: 62 15:48:48 -28.191679 2.7486 BFGS: 63 15:48:49 -29.042758 3.3762 BFGS: 64 15:48:50 -30.570195 4.6720 BFGS: 65 15:48:51 -33.249386 8.2265 BFGS: 66 15:48:52 -37.705658 13.3205 BFGS: 67 15:48:52 -43.460244 11.2688 BFGS: 68 15:48:53 -36.695293 80.8459 BFGS: 69 15:48:54 -44.230256 8.4202 BFGS: 70 15:48:55 -44.647502 5.9729 BFGS: 71 15:48:56 -44.993528 3.4109 BFGS: 72 15:48:57 -45.230238 2.5039 BFGS: 73 15:48:57 -45.409383 1.7880 BFGS: 74 15:48:58 -45.561108 2.7624 BFGS: 75 15:48:59 -45.698740 3.5099 BFGS: 76 15:48:59 -45.827873 4.0177 BFGS: 77 15:49:01 -45.951214 4.3201 BFGS: 78 15:49:02 -46.070142 4.4615 BFGS: 79 15:49:03 -46.186136 4.4827 BFGS: 80 15:49:03 -46.300408 4.4113 BFGS: 81 15:49:04 -46.413597 4.2630 BFGS: 82 15:49:05 -46.526221 4.0430 BFGS: 83 15:49:06 -46.638143 3.7521 BFGS: 84 15:49:07 -46.748470 3.3920 BFGS: 85 15:49:08 -46.856101 2.9595 BFGS: 86 15:49:09 -46.958847 2.4633 BFGS: 87 15:49:10 -47.054731 1.9155 BFGS: 88 15:49:11 -47.141576 1.3447 BFGS: 89 15:49:12 -47.217245 0.9297 BFGS: 90 15:49:13 -47.278663 0.7302 BFGS: 91 15:49:14 -47.325555 0.7137 BFGS: 92 15:49:14 -47.360821 0.7744 BFGS: 93 15:49:16 -47.387072 0.6206 BFGS: 94 15:49:16 -47.401202 0.3162 BFGS: 95 15:49:17 -47.408820 0.2158 BFGS: 96 15:49:18 -47.414150 0.3641 BFGS: 97 15:49:18 -47.417737 0.4344 BFGS: 98 15:49:19 -47.421468 0.4159 BFGS: 99 15:49:20 -47.425458 0.3132 BFGS: 100 15:49:21 -47.428992 0.1814 BFGS: 101 15:49:22 -47.431675 0.1602 BFGS: 102 15:49:23 -47.434671 0.2473 BFGS: 103 15:49:24 -47.440323 0.3279 BFGS: 104 15:49:25 -47.452680 0.4037 BFGS: 105 15:49:25 -47.470453 0.4802 BFGS: 106 15:49:26 -47.492217 0.6218 BFGS: 107 15:49:27 -47.518156 0.8940 BFGS: 108 15:49:28 -47.549033 1.3084 BFGS: 109 15:49:29 -47.593140 1.7217 BFGS: 110 15:49:30 -47.657408 1.9179 BFGS: 111 15:49:31 -47.704498 1.7575 BFGS: 112 15:49:31 -47.741345 1.0545 BFGS: 113 15:49:32 -47.778673 0.8082 BFGS: 114 15:49:33 -47.807995 1.3549 BFGS: 115 15:49:34 -47.800541 2.6149 BFGS: 116 15:49:35 -47.839079 0.2301 BFGS: 117 15:49:36 -47.845076 0.3603 BFGS: 118 15:49:37 -47.851006 1.0243 BFGS: 119 15:49:38 -47.854639 0.7555 BFGS: 120 15:49:39 -47.865097 0.2345 BFGS: 121 15:49:40 -47.874311 0.2267 BFGS: 122 15:49:41 -47.886485 0.4908 BFGS: 123 15:49:41 -47.890020 0.5009 BFGS: 124 15:49:42 -47.892736 0.0551 BFGS: 125 15:49:43 -47.893322 0.0913 BFGS: 126 15:49:43 -47.893420 0.0755 BFGS: 127 15:49:44 -47.893450 0.0602 BFGS: 128 15:49:44 -47.893521 0.0276 BFGS: 129 15:49:45 -47.893572 0.0170 BFGS: 130 15:49:45 -47.893614 0.0128 BFGS: 131 15:49:46 -47.893643 0.0101 BFGS: 132 15:49:47 -47.893671 0.0065 BFGS: 133 15:49:48 -47.893688 0.0038 BFGS: 134 15:49:48 -47.893693 0.0021 BFGS: 135 15:49:49 -47.893693 0.0005 BFGS: 136 15:49:49 -47.893693 0.0001 BFGS: 137 15:49:50 -47.893693 0.0000 BFGS: 138 15:49:51 -47.893693 0.0000 BFGS: 139 15:49:52 -47.893693 0.0000 BFGS: 140 15:49:53 -47.893693 0.0000 BFGS: 141 15:49:53 -47.893693 0.0000 BFGS: 142 15:49:54 -47.893693 0.0000 Minimization converged after 142 steps. Maximum force component: 2.2270613795583955e-09 eV/Angstrom Maximum stress component: 1.652809432472032e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[0.52020933 0.25 0.42086553] [0.97979067 0.75 0.92086553] [0.47979067 0.75 0.57913447] [0.02020933 0.25 0.07913447] [0.05761284 0.25 0.23321753] [0.44238716 0.75 0.73321753] [0.94238716 0.75 0.76678247] [0.55761284 0.25 0.26678247] [0.68808677 0.25 0.83591225] [0.81191323 0.75 0.33591225] [0.31191323 0.75 0.16408775] [0.18808677 0.25 0.66408775]] cellpar = Cell([[4.532495043597761, 4.832830558226891e-35, 0.0], [-2.3182985562655714e-36, 2.47751295799522, 0.0], [0.0, 0.0, 3.868022857214728]]) forces = [[ 8.55631536e-10 6.10754098e-32 -1.80545828e-09] [-8.55631536e-10 -9.12328021e-45 -1.80545828e-09] [-8.55631536e-10 -9.12328021e-45 1.80545828e-09] [ 8.55631536e-10 6.10754098e-32 1.80545828e-09] [-1.32232405e-09 1.95441311e-30 -2.22706138e-09] [ 1.32232405e-09 9.77206557e-31 -2.22706138e-09] [ 1.32232405e-09 3.90882623e-30 2.22706138e-09] [-1.32232405e-09 -9.77206557e-31 2.22706138e-09] [ 7.08226610e-11 3.90882623e-30 -6.33654781e-10] [-7.08226610e-11 -7.55155641e-46 -6.33654781e-10] [-7.08226610e-11 -3.90882623e-30 6.33654781e-10] [ 7.08226610e-11 3.90882623e-30 6.33654781e-10]] stress = [8.28249757e-11 1.47821632e-11 1.65280943e-10 0.00000000e+00 0.00000000e+00 7.33694876e-47] energy per atom = -3.991141115837666 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0