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 16:31:44 -13.600334 1.866290 BFGS: 1 16:31:45 -13.764051 1.877157 BFGS: 2 16:31:45 -14.077065 1.903364 BFGS: 3 16:31:46 -14.396619 1.939431 BFGS: 4 16:31:47 -14.719881 1.972291 BFGS: 5 16:31:47 -15.045028 2.002412 BFGS: 6 16:31:47 -15.370090 2.029640 BFGS: 7 16:31:48 -15.692817 2.051488 BFGS: 8 16:31:48 -16.011431 2.068374 BFGS: 9 16:31:49 -16.324656 2.083947 BFGS: 10 16:31:50 -16.632239 2.089795 BFGS: 11 16:31:51 -16.933390 2.091084 BFGS: 12 16:31:52 -17.228565 2.085996 BFGS: 13 16:31:53 -17.518566 2.076213 BFGS: 14 16:31:54 -17.805172 2.061311 BFGS: 15 16:31:55 -18.089524 2.041229 BFGS: 16 16:31:56 -18.371672 2.016696 BFGS: 17 16:31:56 -18.652658 1.993756 BFGS: 18 16:31:57 -18.932950 1.959403 BFGS: 19 16:31:58 -19.212641 1.919368 BFGS: 20 16:31:59 -19.492122 1.873239 BFGS: 21 16:32:00 -19.771476 1.823263 BFGS: 22 16:32:01 -20.050642 1.764727 BFGS: 23 16:32:01 -20.329625 1.698860 BFGS: 24 16:32:02 -20.608340 1.765852 BFGS: 25 16:32:02 -20.886482 1.894799 BFGS: 26 16:32:03 -21.162678 2.018685 BFGS: 27 16:32:03 -21.434678 2.135775 BFGS: 28 16:32:04 -21.701143 2.241016 BFGS: 29 16:32:05 -21.961239 2.334057 BFGS: 30 16:32:05 -22.214213 2.413793 BFGS: 31 16:32:05 -22.459272 2.475773 BFGS: 32 16:32:06 -22.695543 2.518284 BFGS: 33 16:32:06 -22.921850 2.535740 BFGS: 34 16:32:07 -23.136936 2.523687 BFGS: 35 16:32:08 -23.339719 2.475724 BFGS: 36 16:32:09 -23.528478 2.387585 BFGS: 37 16:32:09 -23.701975 2.251589 BFGS: 38 16:32:10 -23.859039 2.061501 BFGS: 39 16:32:10 -23.999355 1.812077 BFGS: 40 16:32:11 -24.124938 1.497907 BFGS: 41 16:32:13 -24.242374 1.263591 BFGS: 42 16:32:14 -24.363220 1.164607 BFGS: 43 16:32:15 -24.505138 1.108510 BFGS: 44 16:32:16 -24.685588 1.112471 BFGS: 45 16:32:17 -24.883569 1.181851 BFGS: 46 16:32:18 -25.083144 1.235957 BFGS: 47 16:32:19 -25.283921 1.226181 BFGS: 48 16:32:19 -25.483744 1.378446 BFGS: 49 16:32:20 -25.682856 1.531924 BFGS: 50 16:32:21 -25.880279 1.659218 BFGS: 51 16:32:21 -26.079461 1.741120 BFGS: 52 16:32:22 -26.275686 1.771339 BFGS: 53 16:32:22 -26.465713 1.735961 BFGS: 54 16:32:22 -26.642096 1.642152 BFGS: 55 16:32:23 -26.796238 1.516359 BFGS: 56 16:32:23 -26.935753 1.358399 BFGS: 57 16:32:24 -27.060163 1.369570 BFGS: 58 16:32:24 -27.179295 1.594212 BFGS: 59 16:32:25 -27.300374 1.806734 BFGS: 60 16:32:25 -27.459883 2.039947 BFGS: 61 16:32:26 -27.723020 2.336680 BFGS: 62 16:32:27 -28.191679 2.748620 BFGS: 63 16:32:27 -29.042758 3.376214 BFGS: 64 16:32:27 -30.570195 4.671968 BFGS: 65 16:32:28 -33.249386 8.226536 BFGS: 66 16:32:29 -37.705658 13.320519 BFGS: 67 16:32:30 -43.460244 11.268782 BFGS: 68 16:32:31 -36.695293 80.845893 BFGS: 69 16:32:31 -44.230256 8.420208 BFGS: 70 16:32:32 -44.647502 5.972884 BFGS: 71 16:32:33 -44.993528 3.410857 BFGS: 72 16:32:33 -45.230238 2.503911 BFGS: 73 16:32:34 -45.409383 1.788032 BFGS: 74 16:32:35 -45.561108 2.762421 BFGS: 75 16:32:36 -45.698740 3.509923 BFGS: 76 16:32:36 -45.827873 4.017743 BFGS: 77 16:32:37 -45.951214 4.320106 BFGS: 78 16:32:37 -46.070142 4.461480 BFGS: 79 16:32:38 -46.186136 4.482709 BFGS: 80 16:32:39 -46.300408 4.411311 BFGS: 81 16:32:39 -46.413597 4.263023 BFGS: 82 16:32:40 -46.526221 4.042971 BFGS: 83 16:32:40 -46.638143 3.752095 BFGS: 84 16:32:41 -46.748470 3.391988 BFGS: 85 16:32:42 -46.856101 2.959460 BFGS: 86 16:32:43 -46.958847 2.463277 BFGS: 87 16:32:43 -47.054731 1.915527 BFGS: 88 16:32:44 -47.141576 1.344682 BFGS: 89 16:32:45 -47.217245 0.929711 BFGS: 90 16:32:45 -47.278663 0.730177 BFGS: 91 16:32:45 -47.325555 0.713717 BFGS: 92 16:32:45 -47.360821 0.774359 BFGS: 93 16:32:46 -47.387072 0.620581 BFGS: 94 16:32:47 -47.401202 0.316228 BFGS: 95 16:32:47 -47.408820 0.215804 BFGS: 96 16:32:48 -47.414150 0.364057 BFGS: 97 16:32:48 -47.417737 0.434383 BFGS: 98 16:32:49 -47.421468 0.415881 BFGS: 99 16:32:50 -47.425458 0.313216 BFGS: 100 16:32:51 -47.428992 0.181412 BFGS: 101 16:32:51 -47.431675 0.160197 BFGS: 102 16:32:52 -47.434671 0.247322 BFGS: 103 16:32:53 -47.440323 0.327912 BFGS: 104 16:32:54 -47.452680 0.403747 BFGS: 105 16:32:55 -47.470453 0.480151 BFGS: 106 16:32:55 -47.492217 0.621848 BFGS: 107 16:32:56 -47.518156 0.893972 BFGS: 108 16:32:57 -47.549033 1.308411 BFGS: 109 16:32:58 -47.593140 1.721711 BFGS: 110 16:32:59 -47.657408 1.917949 BFGS: 111 16:32:59 -47.704498 1.757479 BFGS: 112 16:33:00 -47.741345 1.054548 BFGS: 113 16:33:00 -47.778673 0.808212 BFGS: 114 16:33:01 -47.807995 1.354940 BFGS: 115 16:33:01 -47.800541 2.614856 BFGS: 116 16:33:02 -47.839079 0.230065 BFGS: 117 16:33:02 -47.845076 0.360281 BFGS: 118 16:33:03 -47.851006 1.024258 BFGS: 119 16:33:03 -47.854639 0.755504 BFGS: 120 16:33:03 -47.865097 0.234498 BFGS: 121 16:33:04 -47.874311 0.226701 BFGS: 122 16:33:04 -47.886485 0.490797 BFGS: 123 16:33:05 -47.890020 0.500869 BFGS: 124 16:33:05 -47.892736 0.055073 BFGS: 125 16:33:06 -47.893322 0.091338 BFGS: 126 16:33:06 -47.893420 0.075549 BFGS: 127 16:33:07 -47.893450 0.060249 BFGS: 128 16:33:07 -47.893521 0.027588 BFGS: 129 16:33:08 -47.893572 0.017018 BFGS: 130 16:33:08 -47.893614 0.012809 BFGS: 131 16:33:09 -47.893643 0.010065 BFGS: 132 16:33:09 -47.893671 0.006458 BFGS: 133 16:33:10 -47.893688 0.003833 BFGS: 134 16:33:11 -47.893693 0.002073 BFGS: 135 16:33:11 -47.893693 0.000455 BFGS: 136 16:33:12 -47.893693 0.000072 BFGS: 137 16:33:12 -47.893693 0.000010 BFGS: 138 16:33:13 -47.893693 0.000001 BFGS: 139 16:33:14 -47.893693 0.000000 BFGS: 140 16:33:14 -47.893693 0.000000 BFGS: 141 16:33:14 -47.893693 0.000000 BFGS: 142 16:33:15 -47.893693 0.000000 Minimization converged after 142 steps. Maximum force component: 2.227012314381256e-09 eV/Angstrom Maximum stress component: 1.652775214462952e-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, 5.44934722012189e-35, 0.0], [-3.6964464505478955e-34, 2.47751295799522, 0.0], [0.0, 0.0, 3.8680228572147275]]) forces = [[ 8.55616904e-10 1.02869469e-44 -1.80541377e-09] [-8.55616904e-10 -1.02869469e-44 -1.80541377e-09] [-8.55616904e-10 -1.02869469e-44 1.80541377e-09] [ 8.55616904e-10 1.02869469e-44 1.80541377e-09] [-1.32230434e-09 -9.77206557e-31 -2.22701231e-09] [ 1.32230434e-09 -9.77206557e-31 -2.22701231e-09] [ 1.32230434e-09 9.77206557e-31 2.22701231e-09] [-1.32230434e-09 9.77206557e-31 2.22701231e-09] [ 7.08190722e-11 -1.95441311e-30 -6.33645975e-10] [-7.08190722e-11 1.95441311e-30 -6.33645975e-10] [-7.08190722e-11 -1.95441311e-30 6.33645975e-10] [ 7.08190722e-11 1.95441311e-30 6.33645975e-10]] stress = [ 8.28244133e-11 1.47816951e-11 1.65277521e-10 0.00000000e+00 0.00000000e+00 -8.78126683e-33] energy per atom = -3.9911411158376673 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0