element(s): ['Ge'] AFLOW prototype label: A_oC16_64_df Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.255', '0.63110751', '0.61425176', '0.78394007', '0.17901152', '0.65407394'] Parameter values for parameter set 1: ['10.0544', '0.52532225', '0.57835376', '0.22161517', '0.98590077', '0.72156659'] model name: MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.78394007 0. 0. ] [0. 0.17901152 0.65407394]] spacegroup = 64 cell = [[9.255, 0, 0], [0, 5.8409, 0], [0, 0, 5.6849]] ========================================= Step Time Energy fmax BFGS: 0 16:28:42 -52.481164 0.9841 BFGS: 1 16:28:42 -52.570488 0.9518 BFGS: 2 16:28:42 -52.810397 0.8246 BFGS: 3 16:28:42 -52.965056 0.6836 BFGS: 4 16:28:42 -53.070219 0.5736 BFGS: 5 16:28:42 -53.155670 0.6401 BFGS: 6 16:28:42 -53.237110 0.6313 BFGS: 7 16:28:42 -53.318239 0.5375 BFGS: 8 16:28:42 -53.396795 0.3802 BFGS: 9 16:28:42 -53.455556 0.2975 BFGS: 10 16:28:42 -53.484678 0.2072 BFGS: 11 16:28:42 -53.497124 0.2669 BFGS: 12 16:28:42 -53.499117 0.2689 BFGS: 13 16:28:42 -53.510115 0.2294 BFGS: 14 16:28:42 -53.518740 0.1470 BFGS: 15 16:28:42 -53.525454 0.0967 BFGS: 16 16:28:42 -53.527874 0.1022 BFGS: 17 16:28:42 -53.528410 0.0989 BFGS: 18 16:28:42 -53.529321 0.0829 BFGS: 19 16:28:42 -53.530224 0.0542 BFGS: 20 16:28:42 -53.530744 0.0269 BFGS: 21 16:28:42 -53.530864 0.0182 BFGS: 22 16:28:42 -53.530897 0.0204 BFGS: 23 16:28:42 -53.530946 0.0209 BFGS: 24 16:28:42 -53.531040 0.0182 BFGS: 25 16:28:42 -53.531159 0.0103 BFGS: 26 16:28:42 -53.531236 0.0037 BFGS: 27 16:28:42 -53.531254 0.0031 BFGS: 28 16:28:42 -53.531256 0.0032 BFGS: 29 16:28:42 -53.531256 0.0029 BFGS: 30 16:28:42 -53.531257 0.0022 BFGS: 31 16:28:42 -53.531258 0.0012 BFGS: 32 16:28:42 -53.531259 0.0005 BFGS: 33 16:28:42 -53.531260 0.0002 BFGS: 34 16:28:42 -53.531260 0.0001 BFGS: 35 16:28:42 -53.531260 0.0000 BFGS: 36 16:28:42 -53.531260 0.0000 BFGS: 37 16:28:42 -53.531260 0.0000 BFGS: 38 16:28:42 -53.531260 0.0000 Minimization converged after 38 steps. Maximum force component: 1.6122257516103416e-09 eV/Angstrom Maximum stress component: 4.295691068635038e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[7.75097333e-01 2.44702661e-33 0.00000000e+00] [2.24902667e-01 5.00000000e-01 5.00000000e-01] [2.75097333e-01 5.00000000e-01 0.00000000e+00] [7.24902667e-01 0.00000000e+00 5.00000000e-01] [2.24902667e-01 0.00000000e+00 0.00000000e+00] [7.75097333e-01 5.00000000e-01 5.00000000e-01] [7.24902667e-01 5.00000000e-01 0.00000000e+00] [2.75097333e-01 1.58255109e-33 5.00000000e-01] [2.87902243e-16 1.59310827e-01 6.82298353e-01] [2.87902243e-16 3.40689173e-01 1.82298353e-01] [2.87902243e-16 6.59310827e-01 8.17701647e-01] [2.87902243e-16 8.40689173e-01 3.17701647e-01] [5.00000000e-01 6.59310827e-01 6.82298353e-01] [5.00000000e-01 8.40689173e-01 1.82298353e-01] [5.00000000e-01 1.59310827e-01 8.17701647e-01] [5.00000000e-01 3.40689173e-01 3.17701647e-01]] cellpar = Cell([[9.060006275924064, -1.2092123673781948e-36, 0.0], [1.544738664510675e-36, 5.6667544520977975, 0.0], [0.0, 0.0, 5.714302435523218]]) forces = [[-2.90991070e-11 1.39696283e-31 -1.76085539e-32] [ 2.90991070e-11 -3.88377215e-48 0.00000000e+00] [-2.90991070e-11 6.98481414e-32 0.00000000e+00] [ 2.90991070e-11 -3.88377215e-48 0.00000000e+00] [ 2.90991070e-11 -3.88377215e-48 0.00000000e+00] [-2.90991070e-11 3.88377215e-48 0.00000000e+00] [ 2.90991070e-11 -3.88377215e-48 0.00000000e+00] [-2.90991070e-11 3.49240707e-32 3.52171077e-32] [-4.39487448e-46 -1.61222575e-09 -1.03539518e-09] [ 4.39487448e-46 1.61222575e-09 -1.03539518e-09] [-4.39487448e-46 -1.61222575e-09 1.03539518e-09] [-4.18774497e-32 1.61222575e-09 1.03539518e-09] [-4.39487448e-46 -1.61222575e-09 -1.03539518e-09] [ 4.39487448e-46 1.61222575e-09 -1.03539518e-09] [ 2.09387249e-32 -1.61222575e-09 1.03539518e-09] [ 2.79182998e-32 1.61222575e-09 1.03539518e-09]] stress = [-1.35013721e-10 4.29569107e-10 -1.57548635e-11 0.00000000e+00 0.00000000e+00 -2.40080876e-34] energy per atom = -3.3457037378198238 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.22161517 0. 0. ] [0. 0.98590077 0.72156659]] spacegroup = 64 cell = [[10.0544, 0, 0], [0, 5.2818, 0], [0, 0, 5.815]] ========================================= Step Time Energy fmax BFGS: 0 16:28:44 -47.861246 1.6587 BFGS: 1 16:28:44 -47.948286 1.7481 BFGS: 2 16:28:44 -48.084123 1.8633 BFGS: 3 16:28:44 -48.200205 1.9331 BFGS: 4 16:28:44 -48.309989 1.9733 BFGS: 5 16:28:44 -48.417411 1.9901 BFGS: 6 16:28:44 -48.523362 1.9861 BFGS: 7 16:28:44 -48.627633 1.9630 BFGS: 8 16:28:44 -48.729605 1.9225 BFGS: 9 16:28:44 -48.828582 1.8668 BFGS: 10 16:28:44 -48.923984 1.7980 BFGS: 11 16:28:44 -49.015442 1.7185 BFGS: 12 16:28:44 -49.102826 1.6307 BFGS: 13 16:28:44 -49.186213 1.5366 BFGS: 14 16:28:44 -49.265831 1.4382 BFGS: 15 16:28:44 -49.341962 1.3366 BFGS: 16 16:28:44 -49.414829 1.2321 BFGS: 17 16:28:44 -49.484561 1.1246 BFGS: 18 16:28:44 -49.551189 1.0142 BFGS: 19 16:28:44 -49.614639 0.9009 BFGS: 20 16:28:44 -49.674740 0.8462 BFGS: 21 16:28:44 -49.731253 0.8680 BFGS: 22 16:28:44 -49.783926 0.8892 BFGS: 23 16:28:44 -49.832589 0.9106 BFGS: 24 16:28:44 -49.877268 0.9343 BFGS: 25 16:28:44 -49.918307 0.9630 BFGS: 26 16:28:44 -49.956446 1.0007 BFGS: 27 16:28:44 -49.992790 1.0517 BFGS: 28 16:28:44 -50.028634 1.1202 BFGS: 29 16:28:44 -50.065171 1.2092 BFGS: 30 16:28:44 -50.099832 1.3120 BFGS: 31 16:28:44 -50.134638 1.4334 BFGS: 32 16:28:44 -50.171576 1.5724 BFGS: 33 16:28:44 -50.212696 1.7290 BFGS: 34 16:28:44 -50.260209 1.9034 BFGS: 35 16:28:44 -50.316626 2.0964 BFGS: 36 16:28:44 -50.384947 2.3081 BFGS: 37 16:28:44 -50.468859 2.5375 BFGS: 38 16:28:44 -50.572836 2.7808 BFGS: 39 16:28:44 -50.701950 3.0299 BFGS: 40 16:28:44 -50.860989 3.2693 BFGS: 41 16:28:44 -51.052453 3.4750 BFGS: 42 16:28:44 -51.273644 3.6178 BFGS: 43 16:28:44 -51.504329 3.6713 BFGS: 44 16:28:44 -51.731585 3.6360 BFGS: 45 16:28:44 -51.945300 3.5224 BFGS: 46 16:28:44 -52.138011 3.3465 BFGS: 47 16:28:44 -52.305871 3.1239 BFGS: 48 16:28:44 -52.447955 2.8685 BFGS: 49 16:28:44 -52.565638 2.5942 BFGS: 50 16:28:44 -52.662000 2.3138 BFGS: 51 16:28:44 -52.741024 2.0378 BFGS: 52 16:28:44 -52.806813 1.7736 BFGS: 53 16:28:44 -52.862980 1.5262 BFGS: 54 16:28:44 -52.912344 1.2984 BFGS: 55 16:28:44 -52.956895 1.1454 BFGS: 56 16:28:44 -52.997967 1.0543 BFGS: 57 16:28:44 -53.036508 0.8772 BFGS: 58 16:28:44 -53.072958 0.6952 BFGS: 59 16:28:44 -53.098440 0.7503 BFGS: 60 16:28:44 -53.119214 0.7833 BFGS: 61 16:28:44 -53.131382 0.9381 BFGS: 62 16:28:44 -53.139863 1.0843 BFGS: 63 16:28:44 -53.147673 1.2011 BFGS: 64 16:28:44 -53.161883 1.3440 BFGS: 65 16:28:44 -53.179152 1.4350 BFGS: 66 16:28:44 -53.198044 1.4834 BFGS: 67 16:28:44 -53.218045 1.5040 BFGS: 68 16:28:44 -53.238432 1.5043 BFGS: 69 16:28:44 -53.258491 1.4887 BFGS: 70 16:28:44 -53.277574 1.4604 BFGS: 71 16:28:44 -53.295129 1.4214 BFGS: 72 16:28:44 -53.310713 1.3730 BFGS: 73 16:28:44 -53.323993 1.3159 BFGS: 74 16:28:44 -53.334759 1.2500 BFGS: 75 16:28:44 -53.342978 1.1738 BFGS: 76 16:28:44 -53.349082 1.0827 BFGS: 77 16:28:44 -53.352980 1.0370 BFGS: 78 16:28:44 -53.361118 0.9694 BFGS: 79 16:28:44 -53.367008 0.9581 BFGS: 80 16:28:44 -53.371854 0.9844 BFGS: 81 16:28:44 -53.375622 1.0166 BFGS: 82 16:28:44 -53.379611 1.0354 BFGS: 83 16:28:44 -53.382779 1.0169 BFGS: 84 16:28:44 -53.384537 0.9715 BFGS: 85 16:28:44 -53.385271 0.9335 BFGS: 86 16:28:44 -53.385632 0.9061 BFGS: 87 16:28:44 -53.385792 0.8886 BFGS: 88 16:28:44 -53.385859 0.8787 BFGS: 89 16:28:44 -53.385887 0.8727 BFGS: 90 16:28:44 -53.385898 0.8702 BFGS: 91 16:28:44 -53.385902 0.8681 BFGS: 92 16:28:44 -53.385903 0.8681 BFGS: 93 16:28:44 -53.385906 0.8689 BFGS: 94 16:28:44 -53.385910 0.8695 BFGS: 95 16:28:44 -53.385926 0.8712 BFGS: 96 16:28:44 -53.385962 0.8736 BFGS: 97 16:28:44 -53.386060 0.8776 BFGS: 98 16:28:44 -53.386313 0.8839 BFGS: 99 16:28:44 -53.386978 0.8935 BFGS: 100 16:28:44 -53.388706 0.9079 BFGS: 101 16:28:44 -53.393185 0.9279 BFGS: 102 16:28:44 -53.403593 0.9483 BFGS: 103 16:28:44 -53.421423 0.9570 BFGS: 104 16:28:44 -53.450806 0.9494 BFGS: 105 16:28:44 -53.497809 0.9181 BFGS: 106 16:28:44 -53.575681 0.8438 BFGS: 107 16:28:44 -53.693114 0.6951 BFGS: 108 16:28:44 -53.783963 0.5776 BFGS: 109 16:28:44 -53.856538 0.5058 BFGS: 110 16:28:44 -53.900794 0.4422 BFGS: 111 16:28:44 -53.934765 0.3764 BFGS: 112 16:28:44 -53.962455 0.3062 BFGS: 113 16:28:44 -53.985260 0.2313 BFGS: 114 16:28:44 -54.004423 0.1543 BFGS: 115 16:28:44 -54.024476 0.1207 BFGS: 116 16:28:44 -54.051820 0.1452 BFGS: 117 16:28:44 -54.103098 0.2036 BFGS: 118 16:28:44 -54.110515 0.3231 BFGS: 119 16:28:44 -54.125241 0.1738 BFGS: 120 16:28:44 -54.147499 0.1770 BFGS: 121 16:28:44 -54.158921 0.3419 BFGS: 122 16:28:44 -54.191209 0.3878 BFGS: 123 16:28:44 -54.209522 0.2483 BFGS: 124 16:28:44 -54.222256 0.1290 BFGS: 125 16:28:44 -54.227333 0.0786 BFGS: 126 16:28:44 -54.232110 0.0280 BFGS: 127 16:28:44 -54.232460 0.0089 BFGS: 128 16:28:44 -54.232510 0.0035 BFGS: 129 16:28:44 -54.232511 0.0010 BFGS: 130 16:28:44 -54.232511 0.0001 BFGS: 131 16:28:44 -54.232511 0.0000 BFGS: 132 16:28:44 -54.232511 0.0000 BFGS: 133 16:28:44 -54.232511 0.0000 BFGS: 134 16:28:44 -54.232511 0.0000 BFGS: 135 16:28:44 -54.232511 0.0000 Minimization converged after 135 steps. Maximum force component: 2.465510805029089e-09 eV/Angstrom Maximum stress component: 1.027220951053945e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[2.50000000e-01 1.31589933e-32 7.27842602e-34] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 7.26114080e-34] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 6.72354067e-33 0.00000000e+00] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 2.39648065e-32 5.00000000e-01] [7.93342883e-38 1.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.43587342e-38 2.61324154e-12 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.61325607e-12 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[8.79943037183338, 9.173142681864137e-36, 0.0], [-5.0083304888736575e-36, 5.492113935929622, 0.0], [0.0, 0.0, 6.4348939538468946]]) forces = [[ 1.08861155e-09 -6.76955308e-32 0.00000000e+00] [-1.08861155e-09 -1.13484494e-45 0.00000000e+00] [ 1.08861155e-09 -6.76955308e-32 0.00000000e+00] [-1.08861155e-09 -1.13484494e-45 0.00000000e+00] [-1.08861155e-09 -1.13484494e-45 0.00000000e+00] [ 1.08861155e-09 1.35391062e-31 0.00000000e+00] [-1.08861155e-09 -1.13484494e-45 0.00000000e+00] [ 1.08861155e-09 1.35391062e-31 0.00000000e+00] [-2.80297738e-47 3.07373308e-11 -2.46551081e-09] [ 2.80297738e-47 -3.07373308e-11 -2.46551081e-09] [-2.80297738e-47 3.07373308e-11 2.46551081e-09] [ 2.80297738e-47 -3.07373308e-11 2.46551081e-09] [-2.80297738e-47 3.07373308e-11 -2.46551081e-09] [ 2.80297738e-47 -3.07373308e-11 -2.46551081e-09] [-2.80297738e-47 3.07373308e-11 2.46551081e-09] [ 2.80297738e-47 -3.07373308e-11 2.46551081e-09]] stress = [-6.42690296e-11 -1.02722095e-10 1.78988322e-11 0.00000000e+00 0.00000000e+00 -2.21166419e-47] energy per atom = -3.3895319384351312 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_64_df, while relaxed is A_oC2_65_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.