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: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_004 ==== 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 16:28:12 -39.905845 14.5629 BFGS: 1 16:28:12 -41.868522 13.1635 BFGS: 2 16:28:12 -43.451766 12.2837 BFGS: 3 16:28:12 -44.919637 11.2797 BFGS: 4 16:28:12 -46.347049 10.0970 BFGS: 5 16:28:12 -47.739548 8.7113 BFGS: 6 16:28:12 -49.086362 7.1113 BFGS: 7 16:28:12 -50.373605 5.3161 BFGS: 8 16:28:12 -51.544221 3.4282 BFGS: 9 16:28:12 -52.439281 2.2053 BFGS: 10 16:28:12 -52.912157 1.5041 BFGS: 11 16:28:12 -53.265372 1.2112 BFGS: 12 16:28:12 -53.535228 0.9054 BFGS: 13 16:28:12 -53.734610 0.7011 BFGS: 14 16:28:12 -53.868749 0.4727 BFGS: 15 16:28:12 -53.962131 0.5048 BFGS: 16 16:28:12 -54.031282 0.6470 BFGS: 17 16:28:12 -54.091422 0.7582 BFGS: 18 16:28:12 -54.153903 0.8209 BFGS: 19 16:28:12 -54.228944 0.8347 BFGS: 20 16:28:12 -54.290969 0.8024 BFGS: 21 16:28:12 -54.334504 0.7335 BFGS: 22 16:28:12 -54.357946 0.6443 BFGS: 23 16:28:12 -54.373982 0.5917 BFGS: 24 16:28:12 -54.414348 0.4911 BFGS: 25 16:28:12 -54.454984 0.4105 BFGS: 26 16:28:12 -54.493622 0.4276 BFGS: 27 16:28:12 -54.527234 0.5170 BFGS: 28 16:28:12 -54.553480 0.6161 BFGS: 29 16:28:12 -54.571923 0.7162 BFGS: 30 16:28:12 -54.578166 0.7538 BFGS: 31 16:28:12 -54.595136 0.6759 BFGS: 32 16:28:12 -54.625160 0.5448 BFGS: 33 16:28:12 -54.653660 0.4162 BFGS: 34 16:28:12 -54.678935 0.2909 BFGS: 35 16:28:12 -54.699438 0.1904 BFGS: 36 16:28:12 -54.714492 0.2224 BFGS: 37 16:28:12 -54.724275 0.2640 BFGS: 38 16:28:12 -54.735816 0.3433 BFGS: 39 16:28:12 -54.832950 0.5653 BFGS: 40 16:28:12 -55.093982 0.8783 BFGS: 41 16:28:12 -55.313108 0.5999 BFGS: 42 16:28:12 -55.356843 0.4945 BFGS: 43 16:28:12 -55.388872 0.4157 BFGS: 44 16:28:12 -55.416370 0.4199 BFGS: 45 16:28:12 -55.439430 0.3859 BFGS: 46 16:28:12 -55.457586 0.3238 BFGS: 47 16:28:12 -55.470313 0.2423 BFGS: 48 16:28:12 -55.475418 0.1962 BFGS: 49 16:28:12 -55.476921 0.1105 BFGS: 50 16:28:12 -55.476822 0.0725 BFGS: 51 16:28:12 -55.477759 0.0297 BFGS: 52 16:28:13 -55.477542 0.0981 BFGS: 53 16:28:13 -55.478009 0.0205 BFGS: 54 16:28:13 -55.478042 0.0140 BFGS: 55 16:28:13 -55.478063 0.0105 BFGS: 56 16:28:13 -55.478071 0.0109 BFGS: 57 16:28:13 -55.478116 0.0119 BFGS: 58 16:28:13 -55.478181 0.0141 BFGS: 59 16:28:13 -55.478263 0.0127 BFGS: 60 16:28:13 -55.478304 0.0062 BFGS: 61 16:28:13 -55.478311 0.0011 BFGS: 62 16:28:13 -55.478312 0.0002 BFGS: 63 16:28:13 -55.478312 0.0000 BFGS: 64 16:28:13 -55.478312 0.0000 BFGS: 65 16:28:13 -55.478312 0.0000 BFGS: 66 16:28:13 -55.478312 0.0000 BFGS: 67 16:28:13 -55.478312 0.0000 Minimization converged after 67 steps. Maximum force component: 2.2881208276025e-09 eV/Angstrom Maximum stress component: 3.1857204259187476e-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 = [[7.50000000e-01 0.00000000e+00 3.20205088e-35] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 2.81120104e-35] [7.50000000e-01 6.27072178e-34 5.00000000e-01] [2.50000000e-01 2.54391836e-33 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [2.87902243e-16 2.50000000e-01 5.00000000e-01] [2.87902243e-16 2.50000000e-01 6.28282649e-12] [2.87902243e-16 7.50000000e-01 1.00000000e+00] [2.87902243e-16 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 5.00000000e-01] [5.00000000e-01 7.50000000e-01 6.28282786e-12] [5.00000000e-01 2.50000000e-01 1.00000000e+00] [5.00000000e-01 2.50000000e-01 5.00000000e-01]] cellpar = Cell([[9.70212959077545, 3.03150997349606e-36, 0.0], [2.9678492942431748e-36, 5.601527130947413, 0.0], [0.0, 0.0, 5.400053000551104]]) forces = [[ 6.85276570e-10 2.14120285e-46 0.00000000e+00] [-6.85276570e-10 -2.14120285e-46 -1.66401980e-32] [ 6.85276570e-10 2.14120285e-46 0.00000000e+00] [-6.85276570e-10 -2.14120285e-46 -1.66401980e-32] [-6.85276570e-10 -2.14120285e-46 0.00000000e+00] [ 6.85276570e-10 2.14120285e-46 0.00000000e+00] [-6.85276570e-10 -2.14120285e-46 0.00000000e+00] [ 6.85276570e-10 2.14120285e-46 0.00000000e+00] [-1.21231186e-45 -2.28812083e-09 -1.04776204e-11] [ 1.21231186e-45 2.28812083e-09 -1.04776204e-11] [-1.21231186e-45 -2.28812083e-09 1.04776204e-11] [ 1.21231186e-45 2.28812083e-09 1.04776204e-11] [-1.21231186e-45 -2.28812083e-09 -1.04776204e-11] [ 1.21231186e-45 2.28812083e-09 -1.04776204e-11] [-1.21231186e-45 -2.28812083e-09 1.04776204e-11] [ 1.21231186e-45 2.28812083e-09 1.04776204e-11]] stress = [-3.18572043e-11 -3.12140941e-11 -1.75043513e-11 0.00000000e+00 0.00000000e+00 2.26802034e-34] energy per atom = -3.467394494302087 =============================================== ==== 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 16:28:14 -51.006186 4.5130 BFGS: 1 16:28:14 -51.307698 4.5736 BFGS: 2 16:28:14 -51.591876 4.6257 BFGS: 3 16:28:14 -51.865261 4.6627 BFGS: 4 16:28:14 -52.131475 4.6787 BFGS: 5 16:28:14 -52.392021 4.6689 BFGS: 6 16:28:14 -52.647142 4.6296 BFGS: 7 16:28:14 -52.896325 4.5582 BFGS: 8 16:28:14 -53.132801 4.1545 BFGS: 9 16:28:14 -53.335655 3.6015 BFGS: 10 16:28:14 -53.530304 3.2208 BFGS: 11 16:28:14 -53.714636 2.8811 BFGS: 12 16:28:14 -53.885233 2.5488 BFGS: 13 16:28:14 -54.039956 2.2128 BFGS: 14 16:28:14 -54.177457 1.8697 BFGS: 15 16:28:14 -54.296714 1.5193 BFGS: 16 16:28:14 -54.396775 1.1626 BFGS: 17 16:28:14 -54.476659 0.8007 BFGS: 18 16:28:14 -54.535363 0.5549 BFGS: 19 16:28:14 -54.572081 0.5228 BFGS: 20 16:28:14 -54.587112 0.4793 BFGS: 21 16:28:14 -54.593073 0.4525 BFGS: 22 16:28:14 -54.613453 0.3563 BFGS: 23 16:28:14 -54.631269 0.3253 BFGS: 24 16:28:14 -54.645272 0.2662 BFGS: 25 16:28:14 -54.654067 0.1656 BFGS: 26 16:28:14 -54.656816 0.1372 BFGS: 27 16:28:14 -54.658062 0.1184 BFGS: 28 16:28:14 -54.660875 0.0664 BFGS: 29 16:28:14 -54.662339 0.0785 BFGS: 30 16:28:14 -54.663165 0.0758 BFGS: 31 16:28:14 -54.663458 0.0790 BFGS: 32 16:28:14 -54.663746 0.0784 BFGS: 33 16:28:14 -54.664306 0.0722 BFGS: 34 16:28:14 -54.665351 0.0824 BFGS: 35 16:28:14 -54.666675 0.0828 BFGS: 36 16:28:14 -54.667497 0.0423 BFGS: 37 16:28:14 -54.667682 0.0093 BFGS: 38 16:28:14 -54.667700 0.0070 BFGS: 39 16:28:14 -54.667705 0.0060 BFGS: 40 16:28:14 -54.667722 0.0057 BFGS: 41 16:28:14 -54.667756 0.0097 BFGS: 42 16:28:14 -54.667832 0.0158 BFGS: 43 16:28:14 -54.667946 0.0199 BFGS: 44 16:28:15 -54.668050 0.0165 BFGS: 45 16:28:15 -54.668091 0.0060 BFGS: 46 16:28:15 -54.668095 0.0003 BFGS: 47 16:28:15 -54.668095 0.0002 BFGS: 48 16:28:15 -54.668095 0.0001 BFGS: 49 16:28:15 -54.668095 0.0000 BFGS: 50 16:28:15 -54.668095 0.0000 BFGS: 51 16:28:15 -54.668095 0.0000 BFGS: 52 16:28:15 -54.668095 0.0000 Minimization converged after 52 steps. Maximum force component: 1.7267793727022977e-09 eV/Angstrom Maximum stress component: 1.9023445501320864e-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 = [[2.13726663e-01 0.00000000e+00 3.11995144e-35] [7.86273337e-01 5.00000000e-01 5.00000000e-01] [7.13726663e-01 5.00000000e-01 3.01933603e-35] [2.86273337e-01 0.00000000e+00 5.00000000e-01] [7.86273337e-01 6.35524710e-35 0.00000000e+00] [2.13726663e-01 5.00000000e-01 5.00000000e-01] [2.86273337e-01 5.00000000e-01 0.00000000e+00] [7.13726663e-01 1.29536880e-34 5.00000000e-01] [0.00000000e+00 3.27982086e-11 7.18057664e-01] [0.00000000e+00 5.00000000e-01 2.18057664e-01] [6.06112495e-38 5.00000000e-01 7.81942336e-01] [0.00000000e+00 1.00000000e+00 2.81942336e-01] [5.00000000e-01 5.00000000e-01 7.18057664e-01] [5.00000000e-01 1.00000000e+00 2.18057664e-01] [5.00000000e-01 3.27982086e-11 7.81942336e-01] [5.00000000e-01 5.00000000e-01 2.81942336e-01]] cellpar = Cell([[10.16325753403375, -1.5435377390490868e-36, 0.0], [1.5924024035077763e-36, 5.101117452805184, 0.0], [0.0, 0.0, 5.45233431502147]]) forces = [[-1.49499088e-09 2.27050710e-46 1.34410418e-31] [ 1.49499088e-09 -1.57190318e-32 -9.45073253e-33] [-1.49499088e-09 2.27050710e-46 1.00807814e-31] [ 1.49499088e-09 -3.14380635e-32 0.00000000e+00] [ 1.49499088e-09 -3.14380635e-32 5.88045580e-32] [-1.49499088e-09 5.89463691e-33 -1.34410418e-31] [ 1.49499088e-09 -3.14380635e-32 3.36026046e-32] [-1.49499088e-09 2.27050710e-46 -1.34410418e-31] [-2.50543642e-31 -5.31599472e-11 -1.72677937e-09] [ 2.50543642e-31 5.31599472e-11 -1.72677937e-09] [-1.65948008e-47 -5.31599472e-11 1.72677937e-09] [ 1.65948008e-47 5.31599472e-11 1.72677937e-09] [-2.50543642e-31 -5.31599472e-11 -1.72677937e-09] [ 2.50543642e-31 5.31599472e-11 -1.72677937e-09] [-1.65948008e-47 -5.31599472e-11 1.72677937e-09] [ 1.65948008e-47 5.31599472e-11 1.72677937e-09]] stress = [ 1.53511904e-11 -1.90234455e-10 8.84892985e-11 0.00000000e+00 0.00000000e+00 -1.97524807e-47] energy per atom = -3.41675596377951 =============================================== Parameter sets [0] 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_hP1_191_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. 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_oF16_69_gh. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.