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 16:43:30 -35.684224 3.814495 BFGS: 1 16:43:30 -30.068814 39.223085 BFGS: 2 16:43:30 -35.841513 1.526439 BFGS: 3 16:43:30 -35.914289 1.044417 BFGS: 4 16:43:30 -36.083741 1.250021 BFGS: 5 16:43:30 -36.228793 1.803462 BFGS: 6 16:43:30 -36.364537 2.466616 BFGS: 7 16:43:30 -36.495558 2.906406 BFGS: 8 16:43:30 -36.623138 3.185047 BFGS: 9 16:43:30 -36.747401 3.343804 BFGS: 10 16:43:30 -36.868046 3.412520 BFGS: 11 16:43:30 -36.984650 3.414103 BFGS: 12 16:43:30 -37.096812 3.366678 BFGS: 13 16:43:30 -37.204217 3.284672 BFGS: 14 16:43:30 -37.306667 3.179462 BFGS: 15 16:43:30 -37.404075 3.059854 BFGS: 16 16:43:30 -37.496453 2.932507 BFGS: 17 16:43:30 -37.583892 2.802318 BFGS: 18 16:43:30 -37.666540 2.672773 BFGS: 19 16:43:30 -37.744582 2.546264 BFGS: 20 16:43:30 -37.818225 2.424344 BFGS: 21 16:43:30 -37.887689 2.307947 BFGS: 22 16:43:30 -37.953194 2.197554 BFGS: 23 16:43:30 -38.014960 2.093329 BFGS: 24 16:43:30 -38.073198 1.995212 BFGS: 25 16:43:30 -38.128111 1.903016 BFGS: 26 16:43:30 -38.179891 1.816467 BFGS: 27 16:43:30 -38.228720 1.735239 BFGS: 28 16:43:30 -38.274771 1.658988 BFGS: 29 16:43:30 -38.318204 1.587363 BFGS: 30 16:43:30 -38.359171 1.520025 BFGS: 31 16:43:30 -38.397815 1.456650 BFGS: 32 16:43:30 -38.434365 1.392590 BFGS: 33 16:43:30 -38.485652 1.155512 BFGS: 34 16:43:30 -38.638932 1.609936 BFGS: 35 16:43:30 -38.939581 1.989223 BFGS: 36 16:43:30 -39.029599 1.500394 BFGS: 37 16:43:30 -39.037301 0.758765 BFGS: 38 16:43:30 -39.039999 0.016398 BFGS: 39 16:43:30 -39.040000 0.000183 BFGS: 40 16:43:30 -39.040000 0.000000 BFGS: 41 16:43:30 -39.040000 0.000000 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, 1.0789439049315948e-36, 0.0], [-6.416040507241009e-36, 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