element(s): ['Fe', 'O'] AFLOW prototype label: A3B4_hR14_166_acd_ch Parameter names: ['a', 'c/a', 'x2', 'x3', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0474855', '2.4682485', '0.62645831', '0.75524668', '0.75873255', '0.23286362'] model name: Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.62645831] [0.5 0. 0.5 ] [0. 0. 0.75524668] [0.50862298 0.49137702 0.25010957]] spacegroup = 166 cell = [[6.0475, 0, 0], [-3.02375, 5.2372886293864, 0], [0, 0, 14.9267]] ========================================= Step Time Energy fmax BFGS: 0 10:33:43 -196.427534 1.038354 BFGS: 1 10:33:43 -196.713835 0.873413 BFGS: 2 10:33:43 -197.347434 0.349805 BFGS: 3 10:33:44 -197.492047 0.077357 BFGS: 4 10:33:45 -197.493877 0.068547 BFGS: 5 10:33:45 -197.497325 0.049528 BFGS: 6 10:33:46 -197.499954 0.028803 BFGS: 7 10:33:46 -197.501091 0.030063 BFGS: 8 10:33:47 -197.501315 0.027211 BFGS: 9 10:33:47 -197.501421 0.022464 BFGS: 10 10:33:49 -197.501577 0.012217 BFGS: 11 10:33:49 -197.501702 0.010695 BFGS: 12 10:33:49 -197.501770 0.011174 BFGS: 13 10:33:51 -197.501806 0.011475 BFGS: 14 10:33:51 -197.501848 0.011585 BFGS: 15 10:33:52 -197.501900 0.011351 BFGS: 16 10:33:53 -197.501939 0.010786 BFGS: 17 10:33:54 -197.501961 0.010691 BFGS: 18 10:33:55 -197.501980 0.010978 BFGS: 19 10:33:56 -197.502020 0.011450 BFGS: 20 10:33:57 -197.502115 0.014822 BFGS: 21 10:33:58 -197.502328 0.018314 BFGS: 22 10:33:59 -197.502704 0.019154 BFGS: 23 10:33:59 -197.503127 0.017667 BFGS: 24 10:34:00 -197.503353 0.017736 BFGS: 25 10:34:00 -197.503403 0.016969 BFGS: 26 10:34:01 -197.503413 0.016524 BFGS: 27 10:34:01 -197.503429 0.015914 BFGS: 28 10:34:02 -197.503470 0.014563 BFGS: 29 10:34:03 -197.503562 0.011857 BFGS: 30 10:34:03 -197.503736 0.008442 BFGS: 31 10:34:04 -197.503954 0.007645 BFGS: 32 10:34:04 -197.504087 0.003662 BFGS: 33 10:34:04 -197.504117 0.000821 BFGS: 34 10:34:04 -197.504119 0.000129 BFGS: 35 10:34:04 -197.504119 0.000006 BFGS: 36 10:34:04 -197.504119 0.000000 BFGS: 37 10:34:05 -197.504119 0.000000 BFGS: 38 10:34:05 -197.504119 0.000000 BFGS: 39 10:34:05 -197.504119 0.000000 Minimization converged after 39 steps. Maximum force component: 1.82674778313278e-09 eV/Angstrom Maximum stress component: 2.728697094813903e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.10509794e-16 7.51139250e-32 6.25000000e-01] [6.02503902e-17 8.47937246e-17 3.75000000e-01] [6.66666667e-01 3.33333333e-01 9.58333333e-01] [6.66666667e-01 3.33333333e-01 7.08333333e-01] [3.33333333e-01 6.66666667e-01 2.91666667e-01] [3.33333333e-01 6.66666667e-01 4.16666667e-02] [5.00000000e-01 1.03281647e-31 5.00000000e-01] [6.95784062e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [1.10920844e-16 9.38924062e-32 7.61841230e-01] [3.59461954e-17 4.69462031e-32 2.38158770e-01] [6.66666667e-01 3.33333333e-01 9.51745628e-02] [6.66666667e-01 3.33333333e-01 5.71492104e-01] [3.33333333e-01 6.66666667e-01 4.28507896e-01] [3.33333333e-01 6.66666667e-01 9.04825437e-01] [5.15788306e-01 4.84211694e-01 2.46052924e-01] [5.15788306e-01 3.15766120e-02 2.46052924e-01] [9.68423388e-01 4.84211694e-01 2.46052924e-01] [4.84211694e-01 5.15788306e-01 7.53947076e-01] [3.15766120e-02 5.15788306e-01 7.53947076e-01] [4.84211694e-01 9.68423388e-01 7.53947076e-01] [1.82454973e-01 8.17545027e-01 5.79386257e-01] [1.82454973e-01 3.64909945e-01 5.79386257e-01] [6.35090055e-01 8.17545027e-01 5.79386257e-01] [1.50878361e-01 8.49121639e-01 8.72804098e-02] [6.98243279e-01 8.49121639e-01 8.72804098e-02] [1.50878361e-01 3.01756721e-01 8.72804098e-02] [8.49121639e-01 1.50878361e-01 9.12719590e-01] [8.49121639e-01 6.98243279e-01 9.12719590e-01] [3.01756721e-01 1.50878361e-01 9.12719590e-01] [8.17545027e-01 1.82454973e-01 4.20613743e-01] [3.64909945e-01 1.82454973e-01 4.20613743e-01] [8.17545027e-01 6.35090055e-01 4.20613743e-01]] cellpar = Cell([[6.063443711901879, -2.8684404182244494e-18, -8.161519238228118e-17], [-3.03172185595094, 5.251096288924042, -1.6560637552327997e-16], [-1.0918475678280536e-15, -5.8795965565439745e-16, 14.852343179273511]]) forces = [[ 4.78508812e-47 2.57676881e-47 -6.50912938e-31] [-1.66083809e-32 2.87665595e-32 3.25456469e-31] [ 4.78508812e-47 2.57676881e-47 -6.50912938e-31] [-1.34290138e-25 -7.23154866e-26 1.82674778e-09] [ 1.34290404e-25 7.23156880e-26 -1.82674778e-09] [-1.34290205e-25 -7.23154579e-26 1.82674778e-09] [ 1.34290337e-25 7.23158031e-26 -1.82674778e-09] [-1.34290470e-25 -7.23154579e-26 1.82674778e-09] [ 1.34290420e-25 7.23158031e-26 -1.82674778e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.98251427e-31 1.72599357e-31 -1.62728235e-31] [ 3.73688570e-31 -7.19163988e-32 4.88184704e-31] [ 2.49125713e-31 -3.45198714e-31 -6.10230879e-31] [-3.73688570e-31 2.01365917e-31 -2.03410293e-31] [-2.65734094e-31 2.30132476e-31 2.44092352e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.65034665e-31 1.15066238e-31 -1.62728235e-31] [ 4.65034665e-31 -1.15066238e-31 4.88184704e-31] [ 1.06178861e-25 5.71774504e-26 -1.44434675e-09] [-1.06178637e-25 -5.71773497e-26 1.44434675e-09] [ 1.06178870e-25 5.71774648e-26 -1.44434675e-09] [-1.06178770e-25 -5.71773785e-26 1.44434675e-09] [ 1.06178704e-25 5.71775798e-26 -1.44434675e-09] [-1.06178704e-25 -5.71774072e-26 1.44434675e-09] [-3.06318882e-11 1.76853289e-11 -1.52270193e-10] [ 2.47180683e-26 -3.53706578e-11 -1.52270193e-10] [ 3.06318882e-11 1.76853289e-11 -1.52270193e-10] [ 3.06318882e-11 -1.76853289e-11 1.52270193e-10] [-3.06318882e-11 -1.76853289e-11 1.52270193e-10] [-1.82557197e-26 3.53706578e-11 1.52270193e-10] [-3.06318882e-11 1.76853289e-11 -1.52270193e-10] [ 1.01265346e-26 -3.53706578e-11 -1.52270193e-10] [ 3.06318882e-11 1.76853289e-11 -1.52270193e-10] [ 3.06318882e-11 -1.76853289e-11 1.52270193e-10] [-3.06318882e-11 -1.76853289e-11 1.52270193e-10] [-1.98200574e-26 3.53706578e-11 1.52270193e-10] [-3.06318882e-11 1.76853289e-11 -1.52270193e-10] [ 8.45969808e-27 -3.53706578e-11 -1.52270193e-10] [ 3.06318882e-11 1.76853289e-11 -1.52270193e-10] [ 3.06318882e-11 -1.76853289e-11 1.52270193e-10] [-3.06318882e-11 -1.76853289e-11 1.52270193e-10] [-8.45969808e-27 3.53706578e-11 1.52270193e-10]] stress = [-2.72869709e-11 -2.72869709e-11 8.58000010e-12 7.19621436e-26 2.32953079e-26 1.06143658e-26] energy per atom = -4.702479014171825 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B4_hR14_166_acd_ch, while relaxed is A3B4_cF56_227_ad_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.