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 15:37:53 -39.905845 14.562871 BFGS: 1 15:37:53 -41.868522 13.163510 BFGS: 2 15:37:53 -43.451766 12.283727 BFGS: 3 15:37:53 -44.919637 11.279692 BFGS: 4 15:37:53 -46.347049 10.096998 BFGS: 5 15:37:53 -47.739548 8.711326 BFGS: 6 15:37:53 -49.086362 7.111337 BFGS: 7 15:37:53 -50.373605 5.316148 BFGS: 8 15:37:53 -51.544221 3.428172 BFGS: 9 15:37:53 -52.439281 2.205327 BFGS: 10 15:37:53 -52.912157 1.504123 BFGS: 11 15:37:53 -53.265372 1.211173 BFGS: 12 15:37:53 -53.535228 0.905351 BFGS: 13 15:37:53 -53.734610 0.701128 BFGS: 14 15:37:53 -53.868749 0.472690 BFGS: 15 15:37:53 -53.962131 0.504786 BFGS: 16 15:37:53 -54.031282 0.646996 BFGS: 17 15:37:53 -54.091422 0.758222 BFGS: 18 15:37:53 -54.153903 0.820881 BFGS: 19 15:37:53 -54.228944 0.834696 BFGS: 20 15:37:53 -54.290969 0.802431 BFGS: 21 15:37:53 -54.334504 0.733470 BFGS: 22 15:37:53 -54.357946 0.644349 BFGS: 23 15:37:53 -54.373982 0.591660 BFGS: 24 15:37:53 -54.414348 0.491138 BFGS: 25 15:37:53 -54.454984 0.410525 BFGS: 26 15:37:53 -54.493622 0.427563 BFGS: 27 15:37:53 -54.527234 0.516990 BFGS: 28 15:37:53 -54.553480 0.616106 BFGS: 29 15:37:53 -54.571923 0.716249 BFGS: 30 15:37:53 -54.578166 0.753767 BFGS: 31 15:37:53 -54.595136 0.675920 BFGS: 32 15:37:53 -54.625160 0.544767 BFGS: 33 15:37:53 -54.653660 0.416184 BFGS: 34 15:37:53 -54.678935 0.290906 BFGS: 35 15:37:53 -54.699438 0.190365 BFGS: 36 15:37:53 -54.714492 0.222399 BFGS: 37 15:37:53 -54.724275 0.263981 BFGS: 38 15:37:53 -54.735816 0.343299 BFGS: 39 15:37:53 -54.832950 0.565282 BFGS: 40 15:37:53 -55.093982 0.878259 BFGS: 41 15:37:53 -55.313108 0.599888 BFGS: 42 15:37:53 -55.356843 0.494477 BFGS: 43 15:37:53 -55.388872 0.415652 BFGS: 44 15:37:53 -55.416370 0.419887 BFGS: 45 15:37:53 -55.439430 0.385925 BFGS: 46 15:37:53 -55.457586 0.323767 BFGS: 47 15:37:53 -55.470313 0.242295 BFGS: 48 15:37:53 -55.475418 0.196204 BFGS: 49 15:37:53 -55.476921 0.110518 BFGS: 50 15:37:53 -55.476822 0.072476 BFGS: 51 15:37:53 -55.477759 0.029707 BFGS: 52 15:37:53 -55.477542 0.098055 BFGS: 53 15:37:53 -55.478009 0.020526 BFGS: 54 15:37:53 -55.478042 0.014014 BFGS: 55 15:37:53 -55.478063 0.010508 BFGS: 56 15:37:53 -55.478071 0.010882 BFGS: 57 15:37:53 -55.478116 0.011895 BFGS: 58 15:37:53 -55.478181 0.014068 BFGS: 59 15:37:53 -55.478263 0.012727 BFGS: 60 15:37:53 -55.478304 0.006227 BFGS: 61 15:37:53 -55.478311 0.001132 BFGS: 62 15:37:54 -55.478312 0.000171 BFGS: 63 15:37:54 -55.478312 0.000017 BFGS: 64 15:37:54 -55.478312 0.000001 BFGS: 65 15:37:54 -55.478312 0.000000 BFGS: 66 15:37:54 -55.478312 0.000000 BFGS: 67 15:37:54 -55.478312 0.000000 Minimization converged after 67 steps. Maximum force component: 2.2881205560672427e-09 eV/Angstrom Maximum stress component: 3.185691502957865e-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 2.41476158e-35 1.23424925e-35] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 1.06262649e-35] [7.50000000e-01 3.86107958e-36 5.00000000e-01] [2.50000000e-01 0.00000000e+00 0.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [7.50000000e-01 5.00000000e-01 1.28364041e-35] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [2.87902243e-16 2.50000000e-01 5.00000000e-01] [2.87902243e-16 2.50000000e-01 6.27907623e-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 6.27907743e-12] [5.00000000e-01 2.50000000e-01 1.00000000e+00] [5.00000000e-01 2.50000000e-01 5.00000000e-01]] cellpar = Cell([[9.70212959077545, -6.12560081389231e-36, 0.0], [5.4392998943855637e-36, 5.601527130947413, 0.0], [0.0, 0.0, 5.4000530005510985]]) forces = [[ 6.85284574e-10 -4.32665809e-46 0.00000000e+00] [-6.85284574e-10 4.32665809e-46 0.00000000e+00] [ 6.85284574e-10 8.63051907e-32 0.00000000e+00] [-6.85284574e-10 4.32665809e-46 0.00000000e+00] [-6.85284574e-10 4.32665809e-46 0.00000000e+00] [ 6.85284574e-10 1.38088305e-31 0.00000000e+00] [-6.85284574e-10 4.32665809e-46 0.00000000e+00] [ 6.85284574e-10 -4.32665809e-46 0.00000000e+00] [-2.22185372e-45 -2.28812056e-09 -1.04688522e-11] [ 2.22185372e-45 2.28812056e-09 -1.04688522e-11] [-2.22185372e-45 -2.28812056e-09 1.04688522e-11] [ 2.22185372e-45 2.28812056e-09 1.04688522e-11] [ 2.39175960e-31 -2.28812056e-09 -1.04688522e-11] [-2.39175960e-31 2.28812056e-09 -1.04688522e-11] [ 2.39175960e-31 -2.28812056e-09 1.04688522e-11] [-2.39175960e-31 2.28812056e-09 1.04688522e-11]] stress = [-3.18569150e-11 -3.12138240e-11 -1.75057997e-11 0.00000000e+00 0.00000000e+00 -1.81441627e-33] energy per atom = -3.4673944943020842 =============================================== ==== 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 15:37:55 -51.006186 4.513049 BFGS: 1 15:37:55 -51.307698 4.573612 BFGS: 2 15:37:55 -51.591876 4.625706 BFGS: 3 15:37:55 -51.865261 4.662719 BFGS: 4 15:37:55 -52.131475 4.678697 BFGS: 5 15:37:55 -52.392021 4.668871 BFGS: 6 15:37:55 -52.647142 4.629581 BFGS: 7 15:37:55 -52.896325 4.558204 BFGS: 8 15:37:55 -53.132801 4.154490 BFGS: 9 15:37:55 -53.335655 3.601489 BFGS: 10 15:37:55 -53.530304 3.220843 BFGS: 11 15:37:55 -53.714636 2.881087 BFGS: 12 15:37:55 -53.885233 2.548810 BFGS: 13 15:37:55 -54.039956 2.212780 BFGS: 14 15:37:55 -54.177457 1.869682 BFGS: 15 15:37:55 -54.296714 1.519304 BFGS: 16 15:37:55 -54.396775 1.162567 BFGS: 17 15:37:55 -54.476659 0.800681 BFGS: 18 15:37:55 -54.535363 0.554912 BFGS: 19 15:37:55 -54.572081 0.522845 BFGS: 20 15:37:55 -54.587112 0.479251 BFGS: 21 15:37:55 -54.593073 0.452474 BFGS: 22 15:37:55 -54.613453 0.356280 BFGS: 23 15:37:55 -54.631269 0.325264 BFGS: 24 15:37:55 -54.645272 0.266190 BFGS: 25 15:37:55 -54.654067 0.165557 BFGS: 26 15:37:55 -54.656816 0.137151 BFGS: 27 15:37:55 -54.658062 0.118419 BFGS: 28 15:37:55 -54.660875 0.066436 BFGS: 29 15:37:55 -54.662339 0.078518 BFGS: 30 15:37:55 -54.663165 0.075798 BFGS: 31 15:37:55 -54.663458 0.078976 BFGS: 32 15:37:55 -54.663746 0.078394 BFGS: 33 15:37:55 -54.664306 0.072224 BFGS: 34 15:37:55 -54.665351 0.082431 BFGS: 35 15:37:55 -54.666675 0.082831 BFGS: 36 15:37:55 -54.667497 0.042256 BFGS: 37 15:37:55 -54.667682 0.009324 BFGS: 38 15:37:55 -54.667700 0.006988 BFGS: 39 15:37:55 -54.667705 0.005999 BFGS: 40 15:37:56 -54.667722 0.005687 BFGS: 41 15:37:56 -54.667756 0.009725 BFGS: 42 15:37:56 -54.667832 0.015821 BFGS: 43 15:37:56 -54.667946 0.019914 BFGS: 44 15:37:56 -54.668050 0.016540 BFGS: 45 15:37:56 -54.668091 0.005950 BFGS: 46 15:37:56 -54.668095 0.000283 BFGS: 47 15:37:56 -54.668095 0.000177 BFGS: 48 15:37:56 -54.668095 0.000063 BFGS: 49 15:37:56 -54.668095 0.000010 BFGS: 50 15:37:56 -54.668095 0.000000 BFGS: 51 15:37:56 -54.668095 0.000000 BFGS: 52 15:37:56 -54.668095 0.000000 Minimization converged after 52 steps. Maximum force component: 1.7267521359174212e-09 eV/Angstrom Maximum stress component: 1.9023408895899423e-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 6.43050726e-36] [7.86273337e-01 5.00000000e-01 5.00000000e-01] [7.13726663e-01 5.00000000e-01 6.04232472e-36] [2.86273337e-01 0.00000000e+00 5.00000000e-01] [7.86273337e-01 1.78256077e-35 8.26519465e-38] [2.13726663e-01 5.00000000e-01 5.00000000e-01] [2.86273337e-01 5.00000000e-01 3.67341985e-40] [7.13726663e-01 1.48229838e-35 5.00000000e-01] [2.88821136e-33 3.27984306e-11 7.18057664e-01] [0.00000000e+00 5.00000000e-01 2.18057664e-01] [1.77508208e-33 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 3.27984306e-11 7.81942336e-01] [5.00000000e-01 5.00000000e-01 2.81942336e-01]] cellpar = Cell([[10.163257534033752, 2.5279384665662686e-36, 0.0], [6.400035412983888e-37, 5.101117452805184, 0.0], [0.0, 0.0, 5.452334315021469]]) forces = [[-1.49500339e-09 -3.14380635e-32 0.00000000e+00] [ 1.49500339e-09 3.71856815e-46 1.07528335e-30] [-1.49500339e-09 -3.71856815e-46 0.00000000e+00] [ 1.49500339e-09 3.71856815e-46 1.07528335e-30] [ 1.49500339e-09 3.71856815e-46 -5.37641673e-31] [-1.49500339e-09 -3.71856815e-46 0.00000000e+00] [ 1.49500339e-09 3.71856815e-46 -5.37641673e-31] [-1.49500339e-09 -3.14380635e-32 0.00000000e+00] [-6.66960094e-48 -5.31597336e-11 -1.72675214e-09] [ 6.26359105e-32 5.31597336e-11 -1.72675214e-09] [-6.66960094e-48 -5.31597336e-11 1.72675214e-09] [ 6.66960094e-48 5.31597336e-11 1.72675214e-09] [-1.25271821e-31 -5.31597336e-11 -1.72675214e-09] [ 6.66960094e-48 5.31597336e-11 -1.72675214e-09] [-6.66960094e-48 -5.31597336e-11 1.72675214e-09] [ 6.66960094e-48 5.31597336e-11 1.72675214e-09]] stress = [ 1.53515538e-11 -1.90234089e-10 8.84883621e-11 0.00000000e+00 0.00000000e+00 2.37750920e-34] energy per atom = -3.4167559637795133 =============================================== 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.