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: SW_DingAndersen_1986_Ge__MO_775478537242_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 14:21:59 -32.472434 10.769540 BFGS: 1 14:21:59 -34.046047 9.957024 BFGS: 2 14:21:59 -35.511674 9.152475 BFGS: 3 14:21:59 -36.871675 8.356481 BFGS: 4 14:21:59 -38.128260 7.569766 BFGS: 5 14:21:59 -39.283449 6.793274 BFGS: 6 14:21:59 -40.338968 6.028292 BFGS: 7 14:21:59 -41.295689 5.276970 BFGS: 8 14:21:59 -42.155091 4.541247 BFGS: 9 14:21:59 -42.917226 3.824552 BFGS: 10 14:21:59 -43.581531 3.131576 BFGS: 11 14:22:00 -44.147493 2.468156 BFGS: 12 14:22:00 -44.615172 1.841578 BFGS: 13 14:22:00 -44.986388 1.260675 BFGS: 14 14:22:00 -45.266471 0.735924 BFGS: 15 14:22:00 -45.466754 0.866025 BFGS: 16 14:22:00 -45.608049 1.396590 BFGS: 17 14:22:00 -45.723522 1.840018 BFGS: 18 14:22:00 -45.846460 2.186365 BFGS: 19 14:22:00 -45.988705 2.442774 BFGS: 20 14:22:00 -46.146806 2.625890 BFGS: 21 14:22:00 -46.313747 2.755825 BFGS: 22 14:22:00 -46.474930 2.840711 BFGS: 23 14:22:00 -46.628079 2.882761 BFGS: 24 14:22:00 -46.778859 2.888738 BFGS: 25 14:22:00 -46.929211 2.869202 BFGS: 26 14:22:00 -47.078868 2.831206 BFGS: 27 14:22:00 -47.227222 2.778752 BFGS: 28 14:22:00 -47.373729 2.714697 BFGS: 29 14:22:00 -47.517847 2.641704 BFGS: 30 14:22:00 -47.658891 2.562425 BFGS: 31 14:22:00 -47.796038 2.479032 BFGS: 32 14:22:00 -47.928502 2.392503 BFGS: 33 14:22:00 -48.055776 2.302417 BFGS: 34 14:22:00 -48.177684 2.207851 BFGS: 35 14:22:00 -48.294220 2.108870 BFGS: 36 14:22:00 -48.405275 2.006950 BFGS: 37 14:22:00 -48.510510 1.904165 BFGS: 38 14:22:00 -48.609526 1.802350 BFGS: 39 14:22:00 -48.702158 1.702712 BFGS: 40 14:22:00 -48.788616 1.605668 BFGS: 41 14:22:00 -48.869406 1.510767 BFGS: 42 14:22:00 -48.945158 1.416701 BFGS: 43 14:22:00 -49.016450 1.321440 BFGS: 44 14:22:00 -49.083697 1.222514 BFGS: 45 14:22:00 -49.147100 1.117416 BFGS: 46 14:22:00 -49.206657 1.004099 BFGS: 47 14:22:00 -49.262216 0.881472 BFGS: 48 14:22:00 -49.313561 0.749838 BFGS: 49 14:22:00 -49.360541 0.611221 BFGS: 50 14:22:00 -49.403237 0.469569 BFGS: 51 14:22:00 -49.442171 0.394667 BFGS: 52 14:22:00 -49.478421 0.531922 BFGS: 53 14:22:00 -49.513402 0.664510 BFGS: 54 14:22:00 -49.548076 0.784225 BFGS: 55 14:22:00 -49.582001 0.883882 BFGS: 56 14:22:00 -49.613684 0.949046 BFGS: 57 14:22:00 -49.643124 0.899672 BFGS: 58 14:22:00 -49.677924 0.684258 BFGS: 59 14:22:00 -49.706654 0.418554 BFGS: 60 14:22:00 -49.726316 0.258418 BFGS: 61 14:22:00 -49.744425 0.239811 BFGS: 62 14:22:00 -49.762035 0.324218 BFGS: 63 14:22:00 -49.777677 0.366601 BFGS: 64 14:22:00 -49.788105 0.350454 BFGS: 65 14:22:00 -49.792310 0.307211 BFGS: 66 14:22:00 -49.797644 0.232958 BFGS: 67 14:22:00 -49.802853 0.247511 BFGS: 68 14:22:00 -49.809179 0.239442 BFGS: 69 14:22:00 -49.816640 0.179247 BFGS: 70 14:22:00 -49.825285 0.138253 BFGS: 71 14:22:00 -49.831756 0.080630 BFGS: 72 14:22:00 -49.835061 0.044286 BFGS: 73 14:22:00 -49.836525 0.026867 BFGS: 74 14:22:00 -49.836718 0.007419 BFGS: 75 14:22:00 -49.836729 0.001257 BFGS: 76 14:22:00 -49.836729 0.000276 BFGS: 77 14:22:00 -49.836729 0.000077 BFGS: 78 14:22:00 -49.836729 0.000009 BFGS: 79 14:22:00 -49.836729 0.000001 BFGS: 80 14:22:00 -49.836729 0.000000 BFGS: 81 14:22:00 -49.836729 0.000000 BFGS: 82 14:22:00 -49.836729 0.000000 Minimization converged after 82 steps. Maximum force component: 1.6979779754542487e-09 eV/Angstrom Maximum stress component: 9.540015199807158e-11 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 = [[7.97189030e-01 6.32514805e-35 1.67266462e-35] [2.02810970e-01 5.00000000e-01 5.00000000e-01] [2.97189030e-01 5.00000000e-01 1.57864243e-35] [7.02810970e-01 4.58200602e-35 5.00000000e-01] [2.02810970e-01 0.00000000e+00 0.00000000e+00] [7.97189030e-01 5.00000000e-01 5.00000000e-01] [7.02810970e-01 5.00000000e-01 0.00000000e+00] [2.97189030e-01 0.00000000e+00 5.00000000e-01] [2.87902243e-16 2.10319112e-01 5.00000000e-01] [2.87902243e-16 2.89680888e-01 1.00000000e+00] [2.87902243e-16 7.10319112e-01 2.12596607e-11] [2.87902243e-16 7.89680888e-01 5.00000000e-01] [5.00000000e-01 7.10319112e-01 5.00000000e-01] [5.00000000e-01 7.89680888e-01 1.00000000e+00] [5.00000000e-01 2.10319112e-01 2.12596607e-11] [5.00000000e-01 2.89680888e-01 5.00000000e-01]] cellpar = Cell([[10.497195714758504, 6.620069031266672e-37, 0.0], [6.719637278101303e-36, 6.041925495800046, 0.0], [0.0, 0.0, 5.17986527813235]]) forces = [[-1.69797798e-09 7.44724815e-32 1.27693538e-31] [ 1.69797798e-09 1.07083184e-46 0.00000000e+00] [-1.69797798e-09 7.44724815e-32 2.55387076e-31] [ 1.69797798e-09 1.07083184e-46 0.00000000e+00] [ 1.69797798e-09 7.44724815e-32 1.27693538e-31] [-1.69797798e-09 1.48944963e-31 -2.55387076e-31] [ 1.69797798e-09 7.44724815e-32 0.00000000e+00] [-1.69797798e-09 1.48944963e-31 -2.55387076e-31] [ 6.76864051e-46 6.08598649e-10 3.51654113e-10] [-6.76864051e-46 -6.08598649e-10 3.51654113e-10] [ 6.76864051e-46 6.08598649e-10 -3.51654113e-10] [-6.76864051e-46 -6.08598649e-10 -3.51654113e-10] [ 6.76864051e-46 6.08598649e-10 3.51654113e-10] [-6.76864051e-46 -6.08598649e-10 3.51654113e-10] [ 6.76864051e-46 6.08598649e-10 -3.51654113e-10] [-6.76864051e-46 -6.08598649e-10 -3.51654113e-10]] stress = [-1.36865372e-11 4.23538890e-12 9.54001520e-11 0.00000000e+00 0.00000000e+00 3.88688593e-34] energy per atom = -3.1147955722394336 =============================================== ==== 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 14:22:03 -43.514264 6.732840 BFGS: 1 14:22:03 -44.591786 6.101133 BFGS: 2 14:22:03 -45.608310 5.456796 BFGS: 3 14:22:03 -46.540616 4.802354 BFGS: 4 14:22:03 -47.363842 4.143673 BFGS: 5 14:22:03 -48.056431 3.490266 BFGS: 6 14:22:03 -48.605666 2.854620 BFGS: 7 14:22:03 -49.011671 2.250538 BFGS: 8 14:22:03 -49.288233 1.690962 BFGS: 9 14:22:03 -49.460271 1.223984 BFGS: 10 14:22:03 -49.559263 0.827426 BFGS: 11 14:22:03 -49.617450 0.600899 BFGS: 12 14:22:03 -49.661592 0.660968 BFGS: 13 14:22:03 -49.703819 0.656500 BFGS: 14 14:22:03 -49.739905 0.560617 BFGS: 15 14:22:03 -49.755320 0.455021 BFGS: 16 14:22:03 -49.765706 0.358150 BFGS: 17 14:22:03 -49.776041 0.276522 BFGS: 18 14:22:03 -49.793964 0.234235 BFGS: 19 14:22:03 -49.810460 0.220255 BFGS: 20 14:22:03 -49.824961 0.188138 BFGS: 21 14:22:03 -49.834191 0.124540 BFGS: 22 14:22:03 -49.835672 0.057922 BFGS: 23 14:22:03 -49.835891 0.026634 BFGS: 24 14:22:03 -49.835921 0.028473 BFGS: 25 14:22:03 -49.836211 0.035145 BFGS: 26 14:22:03 -49.836384 0.027891 BFGS: 27 14:22:03 -49.836486 0.013470 BFGS: 28 14:22:03 -49.836511 0.010018 BFGS: 29 14:22:03 -49.836532 0.014131 BFGS: 30 14:22:03 -49.836566 0.017154 BFGS: 31 14:22:03 -49.836621 0.016580 BFGS: 32 14:22:03 -49.836682 0.013468 BFGS: 33 14:22:03 -49.836718 0.008398 BFGS: 34 14:22:03 -49.836728 0.002667 BFGS: 35 14:22:03 -49.836729 0.000840 BFGS: 36 14:22:03 -49.836729 0.000258 BFGS: 37 14:22:03 -49.836729 0.000034 BFGS: 38 14:22:03 -49.836729 0.000003 BFGS: 39 14:22:03 -49.836729 0.000001 BFGS: 40 14:22:03 -49.836729 0.000000 BFGS: 41 14:22:03 -49.836729 0.000000 Minimization converged after 41 steps. Maximum force component: 9.40163153925755e-10 eV/Angstrom Maximum stress component: 9.070820788669472e-12 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 = [[2.02810970e-01 6.62268143e-36 0.00000000e+00] [7.97189030e-01 5.00000000e-01 5.00000000e-01] [7.02810970e-01 5.00000000e-01 0.00000000e+00] [2.97189030e-01 4.55140391e-35 5.00000000e-01] [7.97189030e-01 0.00000000e+00 0.00000000e+00] [2.02810970e-01 5.00000000e-01 5.00000000e-01] [2.97189030e-01 5.00000000e-01 0.00000000e+00] [7.02810970e-01 0.00000000e+00 5.00000000e-01] [2.82442194e-33 1.00000000e+00 7.10319112e-01] [0.00000000e+00 5.00000000e-01 2.10319112e-01] [3.26341672e-33 5.00000000e-01 7.89680888e-01] [0.00000000e+00 1.91497523e-12 2.89680888e-01] [5.00000000e-01 5.00000000e-01 7.10319112e-01] [5.00000000e-01 1.91498999e-12 2.10319112e-01] [5.00000000e-01 1.00000000e+00 7.89680888e-01] [5.00000000e-01 5.00000000e-01 2.89680888e-01]] cellpar = Cell([[10.497195715252708, -1.623094913472998e-36, 0.0], [-6.224484382754188e-37, 5.179865277859083, 0.0], [0.0, 0.0, 6.041925495662278]]) forces = [[-2.81217642e-10 -1.59616922e-32 -1.86181204e-32] [ 2.81217642e-10 -4.34823677e-47 0.00000000e+00] [-2.81217642e-10 -7.98084612e-33 0.00000000e+00] [ 2.81217642e-10 -4.34823677e-47 -9.30906019e-33] [ 2.81217642e-10 -4.34823677e-47 9.30906019e-33] [-2.81217642e-10 -1.59616922e-32 0.00000000e+00] [ 2.81217642e-10 -4.34823677e-47 9.30906019e-33] [-2.81217642e-10 -1.59616922e-32 0.00000000e+00] [-3.85504545e-48 3.20807554e-11 9.40163154e-10] [ 3.85504545e-48 -3.20807554e-11 9.40163154e-10] [-3.85504545e-48 3.20807554e-11 -9.40163154e-10] [ 3.85504545e-48 -3.20807554e-11 -9.40163154e-10] [-3.85504545e-48 3.20807554e-11 9.40163154e-10] [ 3.85504545e-48 -3.20807554e-11 9.40163154e-10] [-3.85504545e-48 3.20807554e-11 -9.40163154e-10] [ 3.85504545e-48 -3.20807554e-11 -9.40163154e-10]] stress = [-9.07082079e-12 -1.63258780e-13 5.57575762e-12 0.00000000e+00 0.00000000e+00 5.66720222e-35] energy per atom = -3.1147955722394576 =============================================== Parameter sets [0, 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_oF16_69_gh. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC16_64_df, while relaxed is A_oF16_69_gh. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.