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 16:06:29 -196.427534 1.0384 BFGS: 1 16:06:29 -196.713835 0.8734 BFGS: 2 16:06:29 -197.347434 0.3498 BFGS: 3 16:06:30 -197.492047 0.0774 BFGS: 4 16:06:30 -197.493877 0.0685 BFGS: 5 16:06:30 -197.497325 0.0495 BFGS: 6 16:06:30 -197.499954 0.0288 BFGS: 7 16:06:30 -197.501091 0.0301 BFGS: 8 16:06:30 -197.501315 0.0272 BFGS: 9 16:06:30 -197.501421 0.0225 BFGS: 10 16:06:30 -197.501577 0.0122 BFGS: 11 16:06:30 -197.501702 0.0107 BFGS: 12 16:06:30 -197.501770 0.0112 BFGS: 13 16:06:30 -197.501806 0.0115 BFGS: 14 16:06:30 -197.501848 0.0116 BFGS: 15 16:06:30 -197.501900 0.0114 BFGS: 16 16:06:30 -197.501939 0.0108 BFGS: 17 16:06:30 -197.501961 0.0107 BFGS: 18 16:06:30 -197.501980 0.0110 BFGS: 19 16:06:30 -197.502020 0.0114 BFGS: 20 16:06:30 -197.502115 0.0148 BFGS: 21 16:06:30 -197.502328 0.0183 BFGS: 22 16:06:30 -197.502704 0.0192 BFGS: 23 16:06:30 -197.503127 0.0177 BFGS: 24 16:06:30 -197.503353 0.0177 BFGS: 25 16:06:30 -197.503403 0.0170 BFGS: 26 16:06:30 -197.503413 0.0165 BFGS: 27 16:06:30 -197.503429 0.0159 BFGS: 28 16:06:31 -197.503470 0.0146 BFGS: 29 16:06:31 -197.503562 0.0119 BFGS: 30 16:06:31 -197.503736 0.0084 BFGS: 31 16:06:31 -197.503954 0.0076 BFGS: 32 16:06:31 -197.504087 0.0037 BFGS: 33 16:06:32 -197.504117 0.0008 BFGS: 34 16:06:33 -197.504119 0.0001 BFGS: 35 16:06:33 -197.504119 0.0000 BFGS: 36 16:06:34 -197.504119 0.0000 BFGS: 37 16:06:35 -197.504119 0.0000 BFGS: 38 16:06:35 -197.504119 0.0000 BFGS: 39 16:06:36 -197.504119 0.0000 Minimization converged after 39 steps. Maximum force component: 1.8267427547476642e-09 eV/Angstrom Maximum stress component: 2.7286814003193537e-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 1.06510114e-32 3.76626300e-33] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.10509794e-16 6.57246843e-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 1.12670887e-31 5.00000000e-01] [7.69024489e-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 1.50227850e-31 7.61841230e-01] [3.59461954e-17 3.28623422e-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([[6.063443711901878, 4.3326866016182435e-18, -8.161519238227925e-17], [-3.0317218559509396, 5.2510962889240425, -1.6560637552328216e-16], [-1.0918475678280587e-15, -5.879596556544109e-16, 14.852343179273515]]) forces = [[ 1.66083809e-32 4.02738804e-47 -1.01705147e-30] [ 2.39254406e-47 1.28838441e-47 -3.25456469e-31] [ 7.17763217e-47 3.86515322e-47 -9.76369407e-31] [-1.34290599e-25 -7.23150862e-26 1.82674275e-09] [ 1.34290300e-25 7.23151438e-26 -1.82674275e-09] [-1.34290599e-25 -7.23150862e-26 1.82674275e-09] [ 1.34290466e-25 7.23149712e-26 -1.82674275e-09] [-1.34290433e-25 -7.23153739e-26 1.82674275e-09] [ 1.34290466e-25 7.23149712e-26 -1.82674275e-09] [ 3.07255046e-31 -6.90397429e-31 2.03410293e-31] [ 3.32167618e-31 -1.15066238e-31 -2.03410293e-32] [-1.66083809e-31 -1.72599357e-31 -3.25456469e-31] [-4.31817903e-31 1.30192126e-48 -4.06820586e-32] [ 3.32167618e-31 7.48451555e-48 -1.83069264e-31] [-6.97551997e-31 2.87665595e-31 1.01705147e-31] [ 3.32167618e-31 -6.90397429e-31 1.62728235e-31] [ 3.32167618e-31 -1.15066238e-31 5.20646172e-50] [-1.66083809e-31 -1.72599357e-31 -3.25456469e-31] [ 1.06177914e-25 5.71770263e-26 -1.44433563e-09] [-1.06178052e-25 -5.71769670e-26 1.44433563e-09] [ 1.06177898e-25 5.71770245e-26 -1.44433563e-09] [-1.06178052e-25 -5.71769670e-26 1.44433563e-09] [ 1.06177952e-25 5.71770245e-26 -1.44433563e-09] [-1.06178052e-25 -5.71769670e-26 1.44433563e-09] [-3.06294701e-11 1.76839328e-11 -1.52271242e-10] [ 2.40978324e-26 -3.53678657e-11 -1.52271242e-10] [ 3.06294701e-11 1.76839328e-11 -1.52271242e-10] [ 3.06294701e-11 -1.76839328e-11 1.52271242e-10] [-3.06294701e-11 -1.76839328e-11 1.52271242e-10] [-1.91998216e-26 3.53678657e-11 1.52271242e-10] [-3.06294701e-11 1.76839328e-11 -1.52271242e-10] [ 1.91998216e-26 -3.53678657e-11 -1.52271242e-10] [ 3.06294701e-11 1.76839328e-11 -1.52271242e-10] [ 3.06294701e-11 -1.76839328e-11 1.52271242e-10] [-3.06294701e-11 -1.76839328e-11 1.52271242e-10] [-1.27374731e-26 3.53678657e-11 1.52271242e-10] [-3.06294701e-11 1.76839328e-11 -1.52271242e-10] [ 1.91998216e-26 -3.53678657e-11 -1.52271242e-10] [ 3.06294701e-11 1.76839328e-11 -1.52271242e-10] [ 3.06294701e-11 -1.76839328e-11 1.52271242e-10] [-3.06294701e-11 -1.76839328e-11 1.52271242e-10] [-1.91998216e-26 3.53678657e-11 1.52271242e-10]] stress = [-2.72868140e-11 -2.72868140e-11 8.58015036e-12 7.19634289e-26 2.32957626e-26 1.28646184e-26] energy per atom = -4.7024790141718205 =============================================== 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.