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 14:24:21 -31.784704 3.0421 BFGS: 1 14:24:21 -30.141589 15.8147 BFGS: 2 14:24:21 -32.177753 2.0988 BFGS: 3 14:24:21 -32.430853 2.0158 BFGS: 4 14:24:21 -32.738564 1.9252 BFGS: 5 14:24:21 -33.032486 1.8414 BFGS: 6 14:24:21 -33.313078 1.7616 BFGS: 7 14:24:21 -33.580888 1.6853 BFGS: 8 14:24:21 -33.836471 1.6122 BFGS: 9 14:24:21 -34.080363 1.5421 BFGS: 10 14:24:21 -34.313080 1.4749 BFGS: 11 14:24:21 -34.535116 1.4105 BFGS: 12 14:24:21 -34.746946 1.3488 BFGS: 13 14:24:21 -34.949023 1.2897 BFGS: 14 14:24:22 -35.141782 1.2331 BFGS: 15 14:24:22 -35.325639 1.1788 BFGS: 16 14:24:22 -35.500994 1.1269 BFGS: 17 14:24:22 -35.668227 1.0772 BFGS: 18 14:24:22 -35.827704 1.0296 BFGS: 19 14:24:22 -35.979775 0.9840 BFGS: 20 14:24:22 -36.124775 0.9405 BFGS: 21 14:24:22 -36.263022 0.8987 BFGS: 22 14:24:22 -36.394825 0.8588 BFGS: 23 14:24:22 -36.520474 0.8207 BFGS: 24 14:24:22 -36.640252 0.7841 BFGS: 25 14:24:22 -36.754424 0.7492 BFGS: 26 14:24:22 -36.863249 0.7158 BFGS: 27 14:24:22 -36.966969 0.6839 BFGS: 28 14:24:22 -37.065820 0.6533 BFGS: 29 14:24:22 -37.160025 0.6241 BFGS: 30 14:24:22 -37.249798 0.5962 BFGS: 31 14:24:22 -37.335342 0.5696 BFGS: 32 14:24:22 -37.416854 0.5441 BFGS: 33 14:24:22 -37.494519 0.5197 BFGS: 34 14:24:22 -37.568516 0.4964 BFGS: 35 14:24:22 -37.639014 0.4742 BFGS: 36 14:24:22 -37.706176 0.4529 BFGS: 37 14:24:22 -37.770156 0.4326 BFGS: 38 14:24:22 -37.831104 0.4132 BFGS: 39 14:24:22 -37.889160 0.3947 BFGS: 40 14:24:22 -37.944459 0.3770 BFGS: 41 14:24:22 -37.997190 0.3615 BFGS: 42 14:24:22 -38.048168 0.3546 BFGS: 43 14:24:22 -38.099219 0.3630 BFGS: 44 14:24:22 -38.152974 0.3903 BFGS: 45 14:24:22 -38.212549 0.4379 BFGS: 46 14:24:22 -38.281151 0.5059 BFGS: 47 14:24:22 -38.361643 0.5906 BFGS: 48 14:24:22 -38.455905 0.6837 BFGS: 49 14:24:22 -38.564007 0.7703 BFGS: 50 14:24:22 -38.683153 0.8277 BFGS: 51 14:24:22 -38.806404 0.8244 BFGS: 52 14:24:22 -38.921217 0.7185 BFGS: 53 14:24:22 -39.008099 0.4520 BFGS: 54 14:24:22 -39.039842 0.1570 BFGS: 55 14:24:22 -39.039988 0.0428 BFGS: 56 14:24:22 -39.040000 0.0001 BFGS: 57 14:24:22 -39.040000 0.0000 BFGS: 58 14:24:22 -39.040000 0.0000 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