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 11:54:14 -13.600334 1.866290 BFGS: 1 11:54:15 -13.764051 1.877157 BFGS: 2 11:54:15 -14.077065 1.903364 BFGS: 3 11:54:16 -14.396619 1.939431 BFGS: 4 11:54:17 -14.719881 1.972291 BFGS: 5 11:54:17 -15.045028 2.002412 BFGS: 6 11:54:17 -15.370090 2.029640 BFGS: 7 11:54:18 -15.692817 2.051488 BFGS: 8 11:54:18 -16.011431 2.068374 BFGS: 9 11:54:19 -16.324656 2.083947 BFGS: 10 11:54:19 -16.632239 2.089795 BFGS: 11 11:54:20 -16.933390 2.091084 BFGS: 12 11:54:20 -17.228565 2.085996 BFGS: 13 11:54:21 -17.518566 2.076213 BFGS: 14 11:54:21 -17.805172 2.061311 BFGS: 15 11:54:22 -18.089524 2.041229 BFGS: 16 11:54:22 -18.371672 2.016696 BFGS: 17 11:54:23 -18.652658 1.993756 BFGS: 18 11:54:24 -18.932950 1.959403 BFGS: 19 11:54:24 -19.212641 1.919368 BFGS: 20 11:54:25 -19.492122 1.873239 BFGS: 21 11:54:25 -19.771476 1.823263 BFGS: 22 11:54:26 -20.050642 1.764727 BFGS: 23 11:54:27 -20.329625 1.698860 BFGS: 24 11:54:27 -20.608340 1.765852 BFGS: 25 11:54:28 -20.886482 1.894799 BFGS: 26 11:54:28 -21.162678 2.018685 BFGS: 27 11:54:29 -21.434678 2.135775 BFGS: 28 11:54:30 -21.701143 2.241016 BFGS: 29 11:54:30 -21.961239 2.334057 BFGS: 30 11:54:31 -22.214213 2.413793 BFGS: 31 11:54:32 -22.459272 2.475773 BFGS: 32 11:54:32 -22.695543 2.518284 BFGS: 33 11:54:33 -22.921850 2.535740 BFGS: 34 11:54:34 -23.136936 2.523687 BFGS: 35 11:54:34 -23.339719 2.475724 BFGS: 36 11:54:35 -23.528478 2.387585 BFGS: 37 11:54:36 -23.701975 2.251589 BFGS: 38 11:54:37 -23.859039 2.061501 BFGS: 39 11:54:37 -23.999355 1.812077 BFGS: 40 11:54:38 -24.124938 1.497907 BFGS: 41 11:54:39 -24.242374 1.263591 BFGS: 42 11:54:40 -24.363220 1.164607 BFGS: 43 11:54:40 -24.505138 1.108510 BFGS: 44 11:54:41 -24.685588 1.112471 BFGS: 45 11:54:42 -24.883569 1.181851 BFGS: 46 11:54:43 -25.083144 1.235957 BFGS: 47 11:54:44 -25.283921 1.226181 BFGS: 48 11:54:44 -25.483744 1.378446 BFGS: 49 11:54:45 -25.682856 1.531924 BFGS: 50 11:54:46 -25.880279 1.659218 BFGS: 51 11:54:47 -26.079461 1.741120 BFGS: 52 11:54:47 -26.275686 1.771339 BFGS: 53 11:54:48 -26.465713 1.735961 BFGS: 54 11:54:49 -26.642096 1.642152 BFGS: 55 11:54:49 -26.796238 1.516359 BFGS: 56 11:54:50 -26.935753 1.358399 BFGS: 57 11:54:51 -27.060163 1.369570 BFGS: 58 11:54:52 -27.179295 1.594212 BFGS: 59 11:54:52 -27.300374 1.806734 BFGS: 60 11:54:53 -27.459883 2.039947 BFGS: 61 11:54:54 -27.723020 2.336680 BFGS: 62 11:54:55 -28.191679 2.748620 BFGS: 63 11:54:55 -29.042758 3.376214 BFGS: 64 11:54:56 -30.570195 4.671968 BFGS: 65 11:54:57 -33.249386 8.226536 BFGS: 66 11:54:58 -37.705658 13.320519 BFGS: 67 11:54:58 -43.460244 11.268782 BFGS: 68 11:54:59 -36.695293 80.845893 BFGS: 69 11:55:00 -44.230256 8.420208 BFGS: 70 11:55:01 -44.647502 5.972884 BFGS: 71 11:55:01 -44.993528 3.410857 BFGS: 72 11:55:02 -45.230238 2.503911 BFGS: 73 11:55:03 -45.409383 1.788032 BFGS: 74 11:55:04 -45.561108 2.762421 BFGS: 75 11:55:05 -45.698740 3.509923 BFGS: 76 11:55:06 -45.827873 4.017743 BFGS: 77 11:55:06 -45.951214 4.320106 BFGS: 78 11:55:07 -46.070142 4.461480 BFGS: 79 11:55:08 -46.186136 4.482709 BFGS: 80 11:55:09 -46.300408 4.411311 BFGS: 81 11:55:10 -46.413597 4.263023 BFGS: 82 11:55:10 -46.526221 4.042971 BFGS: 83 11:55:11 -46.638143 3.752095 BFGS: 84 11:55:12 -46.748470 3.391988 BFGS: 85 11:55:13 -46.856101 2.959460 BFGS: 86 11:55:13 -46.958847 2.463277 BFGS: 87 11:55:14 -47.054731 1.915527 BFGS: 88 11:55:15 -47.141576 1.344682 BFGS: 89 11:55:16 -47.217245 0.929711 BFGS: 90 11:55:17 -47.278663 0.730177 BFGS: 91 11:55:17 -47.325555 0.713717 BFGS: 92 11:55:18 -47.360821 0.774359 BFGS: 93 11:55:19 -47.387072 0.620581 BFGS: 94 11:55:20 -47.401202 0.316228 BFGS: 95 11:55:20 -47.408820 0.215804 BFGS: 96 11:55:21 -47.414150 0.364057 BFGS: 97 11:55:22 -47.417737 0.434383 BFGS: 98 11:55:23 -47.421468 0.415881 BFGS: 99 11:55:23 -47.425458 0.313216 BFGS: 100 11:55:24 -47.428992 0.181412 BFGS: 101 11:55:25 -47.431675 0.160197 BFGS: 102 11:55:26 -47.434671 0.247322 BFGS: 103 11:55:27 -47.440323 0.327912 BFGS: 104 11:55:27 -47.452680 0.403747 BFGS: 105 11:55:28 -47.470453 0.480151 BFGS: 106 11:55:29 -47.492217 0.621848 BFGS: 107 11:55:30 -47.518156 0.893972 BFGS: 108 11:55:31 -47.549033 1.308411 BFGS: 109 11:55:31 -47.593140 1.721711 BFGS: 110 11:55:32 -47.657408 1.917949 BFGS: 111 11:55:33 -47.704498 1.757479 BFGS: 112 11:55:33 -47.741345 1.054548 BFGS: 113 11:55:34 -47.778673 0.808212 BFGS: 114 11:55:35 -47.807995 1.354940 BFGS: 115 11:55:35 -47.800541 2.614856 BFGS: 116 11:55:36 -47.839079 0.230065 BFGS: 117 11:55:37 -47.845076 0.360281 BFGS: 118 11:55:38 -47.851006 1.024258 BFGS: 119 11:55:38 -47.854639 0.755504 BFGS: 120 11:55:39 -47.865097 0.234498 BFGS: 121 11:55:40 -47.874311 0.226701 BFGS: 122 11:55:40 -47.886485 0.490797 BFGS: 123 11:55:41 -47.890020 0.500869 BFGS: 124 11:55:42 -47.892736 0.055073 BFGS: 125 11:55:42 -47.893322 0.091338 BFGS: 126 11:55:43 -47.893420 0.075549 BFGS: 127 11:55:44 -47.893450 0.060249 BFGS: 128 11:55:44 -47.893521 0.027588 BFGS: 129 11:55:45 -47.893572 0.017018 BFGS: 130 11:55:46 -47.893614 0.012809 BFGS: 131 11:55:46 -47.893643 0.010065 BFGS: 132 11:55:47 -47.893671 0.006458 BFGS: 133 11:55:47 -47.893688 0.003833 BFGS: 134 11:55:48 -47.893693 0.002073 BFGS: 135 11:55:49 -47.893693 0.000455 BFGS: 136 11:55:49 -47.893693 0.000072 BFGS: 137 11:55:50 -47.893693 0.000010 BFGS: 138 11:55:51 -47.893693 0.000001 BFGS: 139 11:55:51 -47.893693 0.000000 BFGS: 140 11:55:52 -47.893693 0.000000 BFGS: 141 11:55:53 -47.893693 0.000000 BFGS: 142 11:55:53 -47.893693 0.000000 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