element(s): ['Al', 'Ti'] AFLOW prototype label: AB_tP2_123_a_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.8557', '1.4735792'] Parameter values for parameter set 1: ['3.1966', '1.0295314'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[2.8557, 0, 0], [0, 2.8557, 0], [0, 0, 4.2081]] ========================================= Step Time Energy fmax BFGS: 0 14:52:23 -8.511016 1.608016 BFGS: 1 14:52:23 -8.573372 1.335081 BFGS: 2 14:52:23 -8.658925 0.652849 BFGS: 3 14:52:23 -8.674792 0.187665 BFGS: 4 14:52:23 -8.675810 0.101884 BFGS: 5 14:52:23 -8.676244 0.083149 BFGS: 6 14:52:23 -8.676542 0.018383 BFGS: 7 14:52:23 -8.676553 0.002556 BFGS: 8 14:52:23 -8.676554 0.000152 BFGS: 9 14:52:23 -8.676554 0.000006 BFGS: 10 14:52:23 -8.676554 0.000000 BFGS: 11 14:52:23 -8.676554 0.000000 Minimization converged after 11 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.009369485537372e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.772444788024661, -1.6070549912315892e-34, -3.1685062453820714e-35], [7.368868414448308e-35, 2.7724447880246617, 2.969390837887457e-17], [2.1978902740444516e-33, 4.336578652573524e-17, 3.964916605025586]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.95353181e-11 -3.95353181e-11 -4.00936949e-11 -9.66253698e-27 -1.22642660e-34 -3.89451104e-50] energy per atom = -4.338276926030435 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[3.1966, 0, 0], [0, 3.1966, 0], [0, 0, 3.291]] ========================================= Step Time Energy fmax BFGS: 0 14:52:24 -8.097416 1.282673 BFGS: 1 14:52:24 -8.153834 1.068077 BFGS: 2 14:52:24 -8.243305 0.325182 BFGS: 3 14:52:24 -8.248283 0.098978 BFGS: 4 14:52:24 -8.248661 0.060093 BFGS: 5 14:52:24 -8.248754 0.063507 BFGS: 6 14:52:24 -8.249803 0.058127 BFGS: 7 14:52:24 -8.249989 0.025916 BFGS: 8 14:52:24 -8.250028 0.002525 BFGS: 9 14:52:24 -8.250029 0.000187 BFGS: 10 14:52:24 -8.250029 0.000012 BFGS: 11 14:52:24 -8.250029 0.000000 BFGS: 12 14:52:24 -8.250029 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.108783353436417e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.104608199992011, 1.9161883860983427e-35, 4.3077963151756607e-32], [1.1901154182475328e-35, 3.104608199992011, -4.798737343098171e-18], [-3.969429614571392e-33, -4.920277201129242e-18, 3.104608201037051]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-3.10878335e-10 -3.10878335e-10 -2.27913227e-10 -3.71423992e-26 7.99257786e-35 2.59896545e-50] energy per atom = -4.125014274489677 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_tP2_123_a_d, while relaxed is AB_cP2_221_a_b. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.