element(s): ['N'] AFLOW prototype label: A_cP8_205_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8863', '0.054565089'] model name: MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N'] representative atom coordinates = [[0.05456509 0.05456509 0.05456509]] spacegroup = 205 cell = [[5.8863, 0, 0], [0, 5.8863, 0], [0, 0, 5.8863]] ========================================= Step Time Energy fmax BFGS: 0 14:24:52 -35.684224 3.8145 BFGS: 1 14:24:52 -30.068814 39.2231 BFGS: 2 14:24:52 -35.841513 1.5264 BFGS: 3 14:24:52 -35.914289 1.0444 BFGS: 4 14:24:52 -36.083741 1.2500 BFGS: 5 14:24:52 -36.228793 1.8035 BFGS: 6 14:24:52 -36.364537 2.4666 BFGS: 7 14:24:52 -36.495558 2.9064 BFGS: 8 14:24:52 -36.623138 3.1850 BFGS: 9 14:24:52 -36.747401 3.3438 BFGS: 10 14:24:52 -36.868046 3.4125 BFGS: 11 14:24:52 -36.984650 3.4141 BFGS: 12 14:24:52 -37.096812 3.3667 BFGS: 13 14:24:52 -37.204217 3.2847 BFGS: 14 14:24:52 -37.306667 3.1795 BFGS: 15 14:24:52 -37.404075 3.0599 BFGS: 16 14:24:52 -37.496453 2.9325 BFGS: 17 14:24:52 -37.583892 2.8023 BFGS: 18 14:24:52 -37.666540 2.6728 BFGS: 19 14:24:52 -37.744582 2.5463 BFGS: 20 14:24:52 -37.818225 2.4243 BFGS: 21 14:24:52 -37.887689 2.3079 BFGS: 22 14:24:52 -37.953194 2.1976 BFGS: 23 14:24:52 -38.014960 2.0933 BFGS: 24 14:24:52 -38.073198 1.9952 BFGS: 25 14:24:52 -38.128111 1.9030 BFGS: 26 14:24:52 -38.179891 1.8165 BFGS: 27 14:24:52 -38.228720 1.7352 BFGS: 28 14:24:52 -38.274771 1.6590 BFGS: 29 14:24:52 -38.318204 1.5874 BFGS: 30 14:24:52 -38.359171 1.5200 BFGS: 31 14:24:52 -38.397815 1.4567 BFGS: 32 14:24:52 -38.434365 1.3926 BFGS: 33 14:24:52 -38.485652 1.1555 BFGS: 34 14:24:52 -38.638932 1.6099 BFGS: 35 14:24:52 -38.939581 1.9892 BFGS: 36 14:24:52 -39.029599 1.5004 BFGS: 37 14:24:52 -39.037301 0.7588 BFGS: 38 14:24:52 -39.039999 0.0164 BFGS: 39 14:24:52 -39.040000 0.0002 BFGS: 40 14:24:52 -39.040000 0.0000 BFGS: 41 14:24:52 -39.040000 0.0000 Minimization converged after 41 steps. Maximum force component: 3.330669073875475e-15 eV/Angstrom Maximum stress component: 2.3367735817573374e-17 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.04455192 0.04455192 0.04455192] [0.45544808 0.95544808 0.54455192] [0.95544808 0.54455192 0.45544808] [0.54455192 0.45544808 0.95544808] [0.95544808 0.95544808 0.95544808] [0.54455192 0.04455192 0.45544808] [0.04455192 0.45544808 0.54455192] [0.45544808 0.54455192 0.04455192]] cellpar = Cell([[7.127473945514614, 1.0271377998809174e-35, 0.0], [-1.9179942694850654e-35, 7.127473945514614, 0.0], [0.0, 0.0, 7.127473945514614]]) forces = [[-3.33066907e-15 -3.33066907e-15 -3.33066907e-15] [ 3.33066907e-15 3.33066907e-15 -3.33066907e-15] [ 3.33066907e-15 -3.33066907e-15 3.33066907e-15] [-3.33066907e-15 3.33066907e-15 3.33066907e-15] [ 3.33066907e-15 3.33066907e-15 3.33066907e-15] [-3.33066907e-15 -3.33066907e-15 3.33066907e-15] [-3.33066907e-15 3.33066907e-15 -3.33066907e-15] [ 3.33066907e-15 -3.33066907e-15 -3.33066907e-15]] stress = [ 2.33677358e-17 2.33677358e-17 2.33677358e-17 0.00000000e+00 0.00000000e+00 -2.07046500e-32] energy per atom = -4.880000013373637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0