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: Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 ==== 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 15:16:50 -31.784704 3.042132 BFGS: 1 15:16:50 -30.141589 15.814737 BFGS: 2 15:16:50 -32.177753 2.098835 BFGS: 3 15:16:50 -32.430853 2.015771 BFGS: 4 15:16:50 -32.738564 1.925238 BFGS: 5 15:16:50 -33.032486 1.841360 BFGS: 6 15:16:50 -33.313078 1.761630 BFGS: 7 15:16:51 -33.580888 1.685331 BFGS: 8 15:16:51 -33.836471 1.612205 BFGS: 9 15:16:51 -34.080363 1.542103 BFGS: 10 15:16:51 -34.313080 1.474908 BFGS: 11 15:16:51 -34.535116 1.410511 BFGS: 12 15:16:51 -34.746946 1.348805 BFGS: 13 15:16:51 -34.949023 1.289689 BFGS: 14 15:16:51 -35.141782 1.233064 BFGS: 15 15:16:51 -35.325639 1.178834 BFGS: 16 15:16:51 -35.500994 1.126906 BFGS: 17 15:16:51 -35.668227 1.077190 BFGS: 18 15:16:51 -35.827704 1.029598 BFGS: 19 15:16:51 -35.979775 0.984047 BFGS: 20 15:16:51 -36.124775 0.940454 BFGS: 21 15:16:51 -36.263022 0.898741 BFGS: 22 15:16:51 -36.394825 0.858833 BFGS: 23 15:16:51 -36.520474 0.820655 BFGS: 24 15:16:51 -36.640252 0.784137 BFGS: 25 15:16:51 -36.754424 0.749211 BFGS: 26 15:16:51 -36.863249 0.715811 BFGS: 27 15:16:51 -36.966969 0.683874 BFGS: 28 15:16:51 -37.065820 0.653338 BFGS: 29 15:16:51 -37.160025 0.624145 BFGS: 30 15:16:51 -37.249798 0.596238 BFGS: 31 15:16:51 -37.335342 0.569564 BFGS: 32 15:16:51 -37.416854 0.544070 BFGS: 33 15:16:51 -37.494519 0.519705 BFGS: 34 15:16:51 -37.568516 0.496423 BFGS: 35 15:16:51 -37.639014 0.474175 BFGS: 36 15:16:51 -37.706176 0.452918 BFGS: 37 15:16:51 -37.770156 0.432609 BFGS: 38 15:16:51 -37.831104 0.413207 BFGS: 39 15:16:51 -37.889160 0.394672 BFGS: 40 15:16:51 -37.944459 0.376968 BFGS: 41 15:16:51 -37.997190 0.361476 BFGS: 42 15:16:51 -38.048168 0.354562 BFGS: 43 15:16:51 -38.099219 0.362956 BFGS: 44 15:16:51 -38.152974 0.390279 BFGS: 45 15:16:51 -38.212549 0.437889 BFGS: 46 15:16:51 -38.281151 0.505854 BFGS: 47 15:16:51 -38.361643 0.590610 BFGS: 48 15:16:51 -38.455905 0.683697 BFGS: 49 15:16:51 -38.564007 0.770276 BFGS: 50 15:16:51 -38.683153 0.827737 BFGS: 51 15:16:51 -38.806404 0.824412 BFGS: 52 15:16:51 -38.921217 0.718493 BFGS: 53 15:16:51 -39.008099 0.451987 BFGS: 54 15:16:51 -39.039842 0.157048 BFGS: 55 15:16:51 -39.039988 0.042780 BFGS: 56 15:16:51 -39.040000 0.000115 BFGS: 57 15:16:51 -39.040000 0.000000 BFGS: 58 15:16:51 -39.040000 0.000000 Minimization converged after 58 steps. Maximum force component: 6.905587213168477e-14 eV/Angstrom Maximum stress component: 3.6636708597525474e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.04058915 0.04058915 0.04058915] [0.45941085 0.95941085 0.54058915] [0.95941085 0.54058915 0.45941085] [0.54058915 0.45941085 0.95941085] [0.95941085 0.95941085 0.95941085] [0.54058915 0.04058915 0.45941085] [0.04058915 0.45941085 0.54058915] [0.45941085 0.54058915 0.04058915]] cellpar = Cell([[7.823337106731868, 1.469077549542726e-35, 0.0], [6.020369271407277e-36, 7.823337106731868, 0.0], [0.0, 0.0, 7.823337106731868]]) forces = [[-6.90558721e-14 -6.90558721e-14 -6.90558721e-14] [ 6.90558721e-14 6.90558721e-14 -6.90558721e-14] [ 6.90558721e-14 -6.90558721e-14 6.90558721e-14] [-6.90558721e-14 6.90558721e-14 6.90558721e-14] [ 6.90558721e-14 6.90558721e-14 6.90558721e-14] [-6.90558721e-14 -6.90558721e-14 6.90558721e-14] [-6.90558721e-14 6.90558721e-14 -6.90558721e-14] [ 6.90558721e-14 -6.90558721e-14 -6.90558721e-14]] stress = [ 3.66367086e-16 3.66367086e-16 3.66367086e-16 0.00000000e+00 0.00000000e+00 -2.53747537e-68] energy per atom = -4.879999994596929 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0