element(s): ['Pd', 'Y'] AFLOW prototype label: A2B3_hR15_148_f_acf Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8061468', '1.8702782', '0.79345582', '0.15663151', '0.95805234', '0.59174719', '0.34528888', '0.60768857', '0.82544916'] model name: MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Y', 'Y', 'Y'] representative atom coordinates = [[0.58782116 0.97706316 0.56881035] [0. 0. 0. ] [0. 0. 0.79345582] [0.75248001 0.76735971 0.59280887]] spacegroup = 148 cell = [[8.8061, 0, 0], [-4.40305, 7.6263063082661, 0], [0, 0, 16.4699]] ========================================= Step Time Energy fmax BFGS: 0 20:48:23 -224.170507 0.675182 BFGS: 1 20:48:23 -224.333269 0.609273 BFGS: 2 20:48:23 -224.903964 0.427724 BFGS: 3 20:48:23 -225.068078 0.393329 BFGS: 4 20:48:23 -225.095526 0.385181 BFGS: 5 20:48:23 -225.204318 0.351994 BFGS: 6 20:48:23 -225.265954 0.318548 BFGS: 7 20:48:23 -225.284159 0.305823 BFGS: 8 20:48:23 -225.299213 0.292442 BFGS: 9 20:48:23 -225.317270 0.270555 BFGS: 10 20:48:23 -225.337873 0.236584 BFGS: 11 20:48:23 -225.352217 0.206566 BFGS: 12 20:48:23 -225.362439 0.185000 BFGS: 13 20:48:23 -225.375008 0.159725 BFGS: 14 20:48:24 -225.391548 0.125753 BFGS: 15 20:48:24 -225.406541 0.122792 BFGS: 16 20:48:24 -225.418625 0.133675 BFGS: 17 20:48:24 -225.424454 0.132382 BFGS: 18 20:48:24 -225.429912 0.125120 BFGS: 19 20:48:24 -225.438025 0.111451 BFGS: 20 20:48:24 -225.445407 0.099106 BFGS: 21 20:48:24 -225.449248 0.095058 BFGS: 22 20:48:24 -225.450382 0.095935 BFGS: 23 20:48:24 -225.451061 0.095994 BFGS: 24 20:48:24 -225.452155 0.093273 BFGS: 25 20:48:24 -225.453375 0.086429 BFGS: 26 20:48:24 -225.454377 0.077677 BFGS: 27 20:48:24 -225.455122 0.070581 BFGS: 28 20:48:24 -225.456001 0.063827 BFGS: 29 20:48:24 -225.457335 0.055859 BFGS: 30 20:48:24 -225.458882 0.048672 BFGS: 31 20:48:24 -225.460012 0.045382 BFGS: 32 20:48:24 -225.460696 0.044640 BFGS: 33 20:48:24 -225.461385 0.042927 BFGS: 34 20:48:24 -225.462390 0.036776 BFGS: 35 20:48:24 -225.463450 0.024780 BFGS: 36 20:48:24 -225.464023 0.013587 BFGS: 37 20:48:24 -225.464171 0.009352 BFGS: 38 20:48:24 -225.464223 0.008297 BFGS: 39 20:48:24 -225.464312 0.008835 BFGS: 40 20:48:24 -225.464454 0.008619 BFGS: 41 20:48:24 -225.464598 0.005808 BFGS: 42 20:48:24 -225.464658 0.002105 BFGS: 43 20:48:24 -225.464667 0.000376 BFGS: 44 20:48:24 -225.464667 0.000027 BFGS: 45 20:48:24 -225.464667 0.000002 BFGS: 46 20:48:24 -225.464667 0.000000 BFGS: 47 20:48:24 -225.464667 0.000000 BFGS: 48 20:48:24 -225.464667 0.000000 Minimization converged after 48 steps. Maximum force component: 1.3448112902788477e-09 eV/Angstrom Maximum stress component: 1.4534568017286012e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y'] basis = [[5.86782921e-01 9.71759282e-01 5.66557795e-01] [2.82407182e-02 6.15023639e-01 5.66557795e-01] [3.84976361e-01 4.13217079e-01 5.66557795e-01] [2.53449588e-01 3.05092615e-01 8.99891128e-01] [6.94907385e-01 9.48356972e-01 8.99891128e-01] [5.16430275e-02 7.46550412e-01 8.99891128e-01] [9.20116254e-01 6.38425948e-01 2.33224461e-01] [3.61574052e-01 2.81690306e-01 2.33224461e-01] [7.18309694e-01 7.98837457e-02 2.33224461e-01] [4.13217079e-01 2.82407182e-02 4.33442205e-01] [9.71759282e-01 3.84976361e-01 4.33442205e-01] [6.15023639e-01 5.86782921e-01 4.33442205e-01] [7.98837457e-02 3.61574052e-01 7.66775539e-01] [6.38425948e-01 7.18309694e-01 7.66775539e-01] [2.81690306e-01 9.20116254e-01 7.66775539e-01] [7.46550412e-01 6.94907385e-01 1.00108872e-01] [3.05092615e-01 5.16430275e-02 1.00108872e-01] [9.48356972e-01 2.53449588e-01 1.00108872e-01] [1.00000000e+00 5.82312317e-17 1.61782115e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.00000000e+00 1.00000000e+00 7.96083351e-01] [6.66666667e-01 3.33333333e-01 1.29416684e-01] [3.33333333e-01 6.66666667e-01 4.62750017e-01] [1.00000000e+00 9.24078194e-17 2.03916649e-01] [6.66666667e-01 3.33333333e-01 5.37249983e-01] [3.33333333e-01 6.66666667e-01 8.70583316e-01] [7.52553260e-01 7.52134809e-01 5.95537242e-01] [2.47865191e-01 4.18451106e-04 5.95537242e-01] [9.99581549e-01 2.47446740e-01 5.95537242e-01] [4.19219926e-01 8.54681418e-02 9.28870575e-01] [9.14531858e-01 3.33751784e-01 9.28870575e-01] [6.66248216e-01 5.80780074e-01 9.28870575e-01] [8.58865929e-02 4.18801475e-01 2.62203909e-01] [5.81198525e-01 6.67085118e-01 2.62203909e-01] [3.32914882e-01 9.14113407e-01 2.62203909e-01] [2.47446740e-01 2.47865191e-01 4.04462758e-01] [7.52134809e-01 9.99581549e-01 4.04462758e-01] [4.18451106e-04 7.52553260e-01 4.04462758e-01] [9.14113407e-01 5.81198525e-01 7.37796091e-01] [4.18801475e-01 3.32914882e-01 7.37796091e-01] [6.67085118e-01 8.58865929e-02 7.37796091e-01] [5.80780074e-01 9.14531858e-01 7.11294247e-02] [8.54681418e-02 6.66248216e-01 7.11294247e-02] [3.33751784e-01 4.19219926e-01 7.11294247e-02]] cellpar = Cell([[8.66367534418263, 1.3645940205709948e-14, 3.660161921283547e-18], [-4.331837672091326, 7.502962938203027, 1.3985789157158286e-17], [7.083648731381358e-18, 9.085414212808554e-16, 16.530745890382395]]) forces = [[-5.15993353e-10 5.93888025e-10 -7.51062587e-10] [-2.56325440e-10 -7.43807365e-10 -7.51062587e-10] [ 7.72318794e-10 1.49919340e-10 -7.51062587e-10] [-5.15993353e-10 5.93888025e-10 -7.51062587e-10] [-2.56325440e-10 -7.43807365e-10 -7.51062587e-10] [ 7.72318794e-10 1.49919340e-10 -7.51062587e-10] [-5.15993353e-10 5.93888025e-10 -7.51062587e-10] [-2.56325440e-10 -7.43807365e-10 -7.51062587e-10] [ 7.72318794e-10 1.49919340e-10 -7.51062587e-10] [ 5.15993353e-10 -5.93888025e-10 7.51062587e-10] [ 2.56325440e-10 7.43807365e-10 7.51062587e-10] [-7.72318794e-10 -1.49919340e-10 7.51062587e-10] [ 5.15993353e-10 -5.93888025e-10 7.51062587e-10] [ 2.56325440e-10 7.43807365e-10 7.51062587e-10] [-7.72318794e-10 -1.49919340e-10 7.51062587e-10] [ 5.15993353e-10 -5.93888025e-10 7.51062587e-10] [ 2.56325440e-10 7.43807365e-10 7.51062587e-10] [-7.72318794e-10 -1.49919340e-10 7.51062587e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.37306763e-32 4.11027371e-32 7.66169604e-50] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.70443630e-28 4.75370642e-26 8.64928236e-10] [ 3.70397652e-28 4.75371438e-26 8.64928236e-10] [ 3.70586014e-28 4.75371464e-26 8.64928236e-10] [-3.70491091e-28 -4.75369820e-26 -8.64928236e-10] [-3.70728398e-28 -4.75370642e-26 -8.64928236e-10] [-3.70633475e-28 -4.75370231e-26 -8.64928236e-10] [ 1.34481129e-09 -4.90902743e-11 1.15511748e-09] [-6.29892221e-10 1.18918588e-09 1.15511748e-09] [-7.14919070e-10 -1.14009560e-09 1.15511748e-09] [ 1.34481129e-09 -4.90902743e-11 1.15511748e-09] [-6.29892221e-10 1.18918588e-09 1.15511748e-09] [-7.14919070e-10 -1.14009560e-09 1.15511748e-09] [ 1.34481129e-09 -4.90902743e-11 1.15511748e-09] [-6.29892221e-10 1.18918588e-09 1.15511748e-09] [-7.14919070e-10 -1.14009560e-09 1.15511748e-09] [-1.34481129e-09 4.90902743e-11 -1.15511748e-09] [ 6.29892221e-10 -1.18918588e-09 -1.15511748e-09] [ 7.14919070e-10 1.14009560e-09 -1.15511748e-09] [-1.34481129e-09 4.90902743e-11 -1.15511748e-09] [ 6.29892221e-10 -1.18918588e-09 -1.15511748e-09] [ 7.14919070e-10 1.14009560e-09 -1.15511748e-09] [-1.34481129e-09 4.90902743e-11 -1.15511748e-09] [ 6.29892221e-10 -1.18918588e-09 -1.15511748e-09] [ 7.14919070e-10 1.14009560e-09 -1.15511748e-09]] stress = [-4.27953491e-12 -4.27953491e-12 1.45345680e-11 4.89547584e-27 1.62067149e-27 9.46610192e-28] energy per atom = -5.010325943509899 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0