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_000 ==== 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 09:40:37 -52.481164 0.984077 BFGS: 1 09:40:37 -52.570488 0.951761 BFGS: 2 09:40:37 -52.810397 0.824649 BFGS: 3 09:40:37 -52.965056 0.683641 BFGS: 4 09:40:37 -53.070219 0.573628 BFGS: 5 09:40:37 -53.155670 0.640090 BFGS: 6 09:40:37 -53.237110 0.631267 BFGS: 7 09:40:37 -53.318239 0.537492 BFGS: 8 09:40:37 -53.396795 0.380197 BFGS: 9 09:40:37 -53.455556 0.297473 BFGS: 10 09:40:37 -53.484678 0.207245 BFGS: 11 09:40:37 -53.497124 0.266943 BFGS: 12 09:40:37 -53.499117 0.268926 BFGS: 13 09:40:37 -53.510115 0.229374 BFGS: 14 09:40:38 -53.518740 0.146962 BFGS: 15 09:40:38 -53.525454 0.096688 BFGS: 16 09:40:38 -53.527874 0.102155 BFGS: 17 09:40:38 -53.528410 0.098929 BFGS: 18 09:40:38 -53.529321 0.082893 BFGS: 19 09:40:38 -53.530224 0.054175 BFGS: 20 09:40:38 -53.530744 0.026891 BFGS: 21 09:40:38 -53.530864 0.018166 BFGS: 22 09:40:38 -53.530897 0.020365 BFGS: 23 09:40:38 -53.530946 0.020865 BFGS: 24 09:40:38 -53.531040 0.018208 BFGS: 25 09:40:38 -53.531159 0.010338 BFGS: 26 09:40:38 -53.531236 0.003741 BFGS: 27 09:40:38 -53.531254 0.003099 BFGS: 28 09:40:38 -53.531256 0.003227 BFGS: 29 09:40:38 -53.531256 0.002950 BFGS: 30 09:40:38 -53.531257 0.002243 BFGS: 31 09:40:38 -53.531258 0.001163 BFGS: 32 09:40:38 -53.531259 0.000492 BFGS: 33 09:40:38 -53.531260 0.000215 BFGS: 34 09:40:38 -53.531260 0.000077 BFGS: 35 09:40:38 -53.531260 0.000008 BFGS: 36 09:40:38 -53.531260 0.000000 BFGS: 37 09:40:38 -53.531260 0.000000 BFGS: 38 09:40:38 -53.531260 0.000000 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 09:40:40 -47.861246 1.658742 BFGS: 1 09:40:40 -47.948286 1.748116 BFGS: 2 09:40:40 -48.084123 1.863288 BFGS: 3 09:40:40 -48.200205 1.933099 BFGS: 4 09:40:40 -48.309989 1.973294 BFGS: 5 09:40:40 -48.417411 1.990066 BFGS: 6 09:40:40 -48.523362 1.986055 BFGS: 7 09:40:40 -48.627633 1.962962 BFGS: 8 09:40:40 -48.729605 1.922516 BFGS: 9 09:40:40 -48.828582 1.866752 BFGS: 10 09:40:41 -48.923984 1.797968 BFGS: 11 09:40:41 -49.015442 1.718535 BFGS: 12 09:40:41 -49.102826 1.630679 BFGS: 13 09:40:41 -49.186213 1.536554 BFGS: 14 09:40:41 -49.265831 1.438164 BFGS: 15 09:40:41 -49.341962 1.336612 BFGS: 16 09:40:41 -49.414829 1.232089 BFGS: 17 09:40:41 -49.484561 1.124621 BFGS: 18 09:40:41 -49.551189 1.014197 BFGS: 19 09:40:41 -49.614639 0.900890 BFGS: 20 09:40:41 -49.674740 0.846197 BFGS: 21 09:40:41 -49.731253 0.868039 BFGS: 22 09:40:41 -49.783926 0.889183 BFGS: 23 09:40:41 -49.832589 0.910644 BFGS: 24 09:40:41 -49.877268 0.934306 BFGS: 25 09:40:41 -49.918307 0.963043 BFGS: 26 09:40:41 -49.956446 1.000683 BFGS: 27 09:40:41 -49.992790 1.051651 BFGS: 28 09:40:41 -50.028634 1.120181 BFGS: 29 09:40:41 -50.065171 1.209201 BFGS: 30 09:40:41 -50.099832 1.312025 BFGS: 31 09:40:41 -50.134638 1.433380 BFGS: 32 09:40:41 -50.171576 1.572413 BFGS: 33 09:40:41 -50.212696 1.728968 BFGS: 34 09:40:41 -50.260209 1.903446 BFGS: 35 09:40:41 -50.316626 2.096435 BFGS: 36 09:40:41 -50.384947 2.308133 BFGS: 37 09:40:41 -50.468859 2.537484 BFGS: 38 09:40:41 -50.572836 2.780834 BFGS: 39 09:40:41 -50.701950 3.029895 BFGS: 40 09:40:41 -50.860989 3.269267 BFGS: 41 09:40:41 -51.052453 3.475049 BFGS: 42 09:40:41 -51.273644 3.617759 BFGS: 43 09:40:41 -51.504329 3.671347 BFGS: 44 09:40:41 -51.731585 3.636031 BFGS: 45 09:40:41 -51.945300 3.522397 BFGS: 46 09:40:41 -52.138011 3.346480 BFGS: 47 09:40:41 -52.305871 3.123929 BFGS: 48 09:40:41 -52.447955 2.868520 BFGS: 49 09:40:41 -52.565638 2.594218 BFGS: 50 09:40:41 -52.662000 2.313832 BFGS: 51 09:40:41 -52.741024 2.037784 BFGS: 52 09:40:41 -52.806813 1.773624 BFGS: 53 09:40:41 -52.862980 1.526221 BFGS: 54 09:40:41 -52.912344 1.298450 BFGS: 55 09:40:41 -52.956895 1.145363 BFGS: 56 09:40:41 -52.997967 1.054333 BFGS: 57 09:40:41 -53.036508 0.877159 BFGS: 58 09:40:41 -53.072958 0.695188 BFGS: 59 09:40:41 -53.098440 0.750277 BFGS: 60 09:40:41 -53.119214 0.783323 BFGS: 61 09:40:41 -53.131382 0.938114 BFGS: 62 09:40:41 -53.139863 1.084296 BFGS: 63 09:40:41 -53.147673 1.201147 BFGS: 64 09:40:41 -53.161883 1.343975 BFGS: 65 09:40:41 -53.179152 1.435019 BFGS: 66 09:40:41 -53.198044 1.483441 BFGS: 67 09:40:41 -53.218045 1.504021 BFGS: 68 09:40:41 -53.238432 1.504275 BFGS: 69 09:40:41 -53.258491 1.488723 BFGS: 70 09:40:41 -53.277574 1.460398 BFGS: 71 09:40:41 -53.295129 1.421381 BFGS: 72 09:40:41 -53.310713 1.373003 BFGS: 73 09:40:41 -53.323993 1.315908 BFGS: 74 09:40:41 -53.334759 1.249971 BFGS: 75 09:40:41 -53.342978 1.173820 BFGS: 76 09:40:41 -53.349082 1.082663 BFGS: 77 09:40:41 -53.352980 1.037022 BFGS: 78 09:40:41 -53.361118 0.969360 BFGS: 79 09:40:41 -53.367008 0.958097 BFGS: 80 09:40:41 -53.371854 0.984409 BFGS: 81 09:40:41 -53.375622 1.016615 BFGS: 82 09:40:41 -53.379611 1.035379 BFGS: 83 09:40:41 -53.382779 1.016862 BFGS: 84 09:40:41 -53.384537 0.971465 BFGS: 85 09:40:41 -53.385271 0.933451 BFGS: 86 09:40:41 -53.385632 0.906105 BFGS: 87 09:40:41 -53.385792 0.888576 BFGS: 88 09:40:41 -53.385859 0.878721 BFGS: 89 09:40:41 -53.385887 0.872694 BFGS: 90 09:40:41 -53.385898 0.870172 BFGS: 91 09:40:41 -53.385902 0.868109 BFGS: 92 09:40:41 -53.385903 0.868145 BFGS: 93 09:40:41 -53.385906 0.868896 BFGS: 94 09:40:41 -53.385910 0.869546 BFGS: 95 09:40:41 -53.385926 0.871220 BFGS: 96 09:40:41 -53.385962 0.873599 BFGS: 97 09:40:41 -53.386060 0.877629 BFGS: 98 09:40:41 -53.386313 0.883854 BFGS: 99 09:40:41 -53.386978 0.893547 BFGS: 100 09:40:41 -53.388706 0.907935 BFGS: 101 09:40:41 -53.393185 0.927864 BFGS: 102 09:40:41 -53.403593 0.948329 BFGS: 103 09:40:41 -53.421423 0.956975 BFGS: 104 09:40:41 -53.450806 0.949392 BFGS: 105 09:40:41 -53.497809 0.918136 BFGS: 106 09:40:41 -53.575681 0.843786 BFGS: 107 09:40:41 -53.693114 0.695141 BFGS: 108 09:40:41 -53.783963 0.577624 BFGS: 109 09:40:41 -53.856538 0.505758 BFGS: 110 09:40:41 -53.900794 0.442169 BFGS: 111 09:40:41 -53.934765 0.376361 BFGS: 112 09:40:41 -53.962455 0.306166 BFGS: 113 09:40:41 -53.985260 0.231305 BFGS: 114 09:40:41 -54.004423 0.154335 BFGS: 115 09:40:41 -54.024476 0.120727 BFGS: 116 09:40:41 -54.051820 0.145177 BFGS: 117 09:40:41 -54.103098 0.203575 BFGS: 118 09:40:42 -54.110515 0.323087 BFGS: 119 09:40:42 -54.125241 0.173809 BFGS: 120 09:40:42 -54.147499 0.177018 BFGS: 121 09:40:42 -54.158921 0.341896 BFGS: 122 09:40:42 -54.191209 0.387754 BFGS: 123 09:40:42 -54.209522 0.248289 BFGS: 124 09:40:42 -54.222256 0.129023 BFGS: 125 09:40:42 -54.227333 0.078620 BFGS: 126 09:40:42 -54.232110 0.028032 BFGS: 127 09:40:42 -54.232460 0.008858 BFGS: 128 09:40:42 -54.232510 0.003528 BFGS: 129 09:40:42 -54.232511 0.000951 BFGS: 130 09:40:42 -54.232511 0.000053 BFGS: 131 09:40:42 -54.232511 0.000012 BFGS: 132 09:40:42 -54.232511 0.000004 BFGS: 133 09:40:42 -54.232511 0.000001 BFGS: 134 09:40:42 -54.232511 0.000000 BFGS: 135 09:40:42 -54.232511 0.000000 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.