element(s): ['Al', 'Pt'] AFLOW prototype label: A3B2_hP10_164_abcd_2d Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1124', '2.6878951', '0.22831489', '0.33657854', '0.10567094', '0.59254441'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.22831489] [0.33333333 0.66666667 0.66342146] [0.33333333 0.66666667 0.89432906] [0.33333333 0.66666667 0.40745559]] spacegroup = 164 cell = [[4.1124, 0, 0], [-2.0562, 3.5614428705231, 0], [0, 0, 11.0537]] ========================================= Step Time Energy fmax BFGS: 0 17:02:00 -48.253459 0.9052 BFGS: 1 17:02:01 -48.290811 0.7671 BFGS: 2 17:02:01 -48.367151 0.2871 BFGS: 3 17:02:01 -48.376397 0.2554 BFGS: 4 17:02:01 -48.380841 0.2772 BFGS: 5 17:02:01 -48.387074 0.2820 BFGS: 6 17:02:01 -48.392593 0.2529 BFGS: 7 17:02:01 -48.396033 0.2066 BFGS: 8 17:02:01 -48.399130 0.2002 BFGS: 9 17:02:01 -48.404071 0.1978 BFGS: 10 17:02:01 -48.410788 0.2307 BFGS: 11 17:02:01 -48.416677 0.1983 BFGS: 12 17:02:01 -48.419696 0.1274 BFGS: 13 17:02:01 -48.421519 0.1209 BFGS: 14 17:02:01 -48.423675 0.1258 BFGS: 15 17:02:01 -48.426587 0.1080 BFGS: 16 17:02:01 -48.428886 0.0683 BFGS: 17 17:02:01 -48.429646 0.0309 BFGS: 18 17:02:01 -48.429788 0.0205 BFGS: 19 17:02:01 -48.429832 0.0176 BFGS: 20 17:02:01 -48.429890 0.0178 BFGS: 21 17:02:01 -48.429974 0.0167 BFGS: 22 17:02:01 -48.430034 0.0088 BFGS: 23 17:02:01 -48.430051 0.0023 BFGS: 24 17:02:01 -48.430053 0.0013 BFGS: 25 17:02:01 -48.430053 0.0014 BFGS: 26 17:02:01 -48.430053 0.0014 BFGS: 27 17:02:01 -48.430054 0.0010 BFGS: 28 17:02:01 -48.430054 0.0004 BFGS: 29 17:02:01 -48.430054 0.0001 BFGS: 30 17:02:01 -48.430054 0.0000 BFGS: 31 17:02:01 -48.430054 0.0000 BFGS: 32 17:02:01 -48.430054 0.0000 BFGS: 33 17:02:01 -48.430054 0.0000 Minimization converged after 33 steps. Maximum force component: 4.57807568421512e-09 eV/Angstrom Maximum stress component: 7.194636143987773e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.85283949e-52 5.00000000e-01] [8.79699182e-35 2.22738118e-35 2.40024031e-01] [2.05809278e-36 3.97405224e-35 7.59975969e-01] [3.33333333e-01 6.66666667e-01 6.64837141e-01] [6.66666667e-01 3.33333333e-01 3.35162859e-01] [3.33333333e-01 6.66666667e-01 9.05198402e-01] [6.66666667e-01 3.33333333e-01 9.48015979e-02] [3.33333333e-01 6.66666667e-01 4.04258730e-01] [6.66666667e-01 3.33333333e-01 5.95741270e-01]] cellpar = Cell([[4.1642069649579945, -6.035470167421911e-18, 9.32835127048358e-37], [-2.0821034824789972, 3.6063090182697195, 1.7229922633154423e-36], [3.454821897024163e-36, 1.1020242925905494e-35, 10.716890456933669]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.55463561e-33 1.48170635e-32 -4.99213436e-10] [ 1.60932270e-46 5.13344180e-46 4.99213436e-10] [-6.84370849e-32 -4.70756358e-45 -4.57807568e-09] [ 1.02655627e-31 -5.92682541e-32 4.57807568e-09] [ 5.53714064e-46 1.76624546e-45 1.71762630e-09] [ 1.28319534e-32 -2.22255953e-32 -1.71762630e-09] [-1.02655627e-31 -5.92682541e-32 -5.53368843e-10] [ 3.25076153e-31 -1.77804762e-31 5.53368843e-10]] stress = [-7.19463614e-11 -7.19463614e-11 -5.53782341e-11 3.18925122e-34 7.36526020e-34 5.09901343e-27] energy per atom = -4.843005395428792 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0