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 10:18:40 -224.170507 0.6752 BFGS: 1 10:18:40 -224.333269 0.6093 BFGS: 2 10:18:40 -224.903964 0.4277 BFGS: 3 10:18:40 -225.068078 0.3933 BFGS: 4 10:18:40 -225.095526 0.3852 BFGS: 5 10:18:40 -225.204318 0.3520 BFGS: 6 10:18:40 -225.265954 0.3185 BFGS: 7 10:18:40 -225.284159 0.3058 BFGS: 8 10:18:40 -225.299213 0.2924 BFGS: 9 10:18:40 -225.317270 0.2706 BFGS: 10 10:18:40 -225.337873 0.2366 BFGS: 11 10:18:40 -225.352217 0.2066 BFGS: 12 10:18:40 -225.362439 0.1850 BFGS: 13 10:18:40 -225.375008 0.1597 BFGS: 14 10:18:40 -225.391548 0.1258 BFGS: 15 10:18:40 -225.406541 0.1228 BFGS: 16 10:18:40 -225.418625 0.1337 BFGS: 17 10:18:40 -225.424454 0.1324 BFGS: 18 10:18:40 -225.429912 0.1251 BFGS: 19 10:18:40 -225.438025 0.1115 BFGS: 20 10:18:40 -225.445407 0.0991 BFGS: 21 10:18:40 -225.449248 0.0951 BFGS: 22 10:18:41 -225.450382 0.0959 BFGS: 23 10:18:41 -225.451061 0.0960 BFGS: 24 10:18:41 -225.452155 0.0933 BFGS: 25 10:18:41 -225.453375 0.0864 BFGS: 26 10:18:41 -225.454377 0.0777 BFGS: 27 10:18:41 -225.455122 0.0706 BFGS: 28 10:18:41 -225.456001 0.0638 BFGS: 29 10:18:41 -225.457335 0.0559 BFGS: 30 10:18:41 -225.458882 0.0487 BFGS: 31 10:18:41 -225.460012 0.0454 BFGS: 32 10:18:41 -225.460696 0.0446 BFGS: 33 10:18:41 -225.461385 0.0429 BFGS: 34 10:18:41 -225.462390 0.0368 BFGS: 35 10:18:41 -225.463450 0.0248 BFGS: 36 10:18:41 -225.464023 0.0136 BFGS: 37 10:18:41 -225.464171 0.0094 BFGS: 38 10:18:41 -225.464223 0.0083 BFGS: 39 10:18:41 -225.464312 0.0088 BFGS: 40 10:18:41 -225.464454 0.0086 BFGS: 41 10:18:41 -225.464598 0.0058 BFGS: 42 10:18:41 -225.464658 0.0021 BFGS: 43 10:18:41 -225.464667 0.0004 BFGS: 44 10:18:41 -225.464667 0.0000 BFGS: 45 10:18:41 -225.464667 0.0000 BFGS: 46 10:18:41 -225.464667 0.0000 BFGS: 47 10:18:41 -225.464667 0.0000 BFGS: 48 10:18:41 -225.464667 0.0000 Minimization converged after 48 steps. Maximum force component: 1.344809336416375e-09 eV/Angstrom Maximum stress component: 1.4535096187194264e-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([[8.663675344182634, 6.444204766840884e-14, 3.660161921281174e-18], [-4.331837672091374, 7.502962938203003, 1.3985789157160305e-17], [7.08364873138214e-18, 9.085414212808582e-16, 16.5307458903824]]) forces = [[-5.15990524e-10 5.93890304e-10 -7.51067608e-10] [-2.56328829e-10 -7.43806054e-10 -7.51067608e-10] [ 7.72319353e-10 1.49915750e-10 -7.51067608e-10] [-5.15990524e-10 5.93890304e-10 -7.51067608e-10] [-2.56328829e-10 -7.43806054e-10 -7.51067608e-10] [ 7.72319353e-10 1.49915750e-10 -7.51067608e-10] [-5.15990524e-10 5.93890304e-10 -7.51067608e-10] [-2.56328829e-10 -7.43806054e-10 -7.51067608e-10] [ 7.72319353e-10 1.49915750e-10 -7.51067608e-10] [ 5.15990524e-10 -5.93890304e-10 7.51067608e-10] [ 2.56328829e-10 7.43806054e-10 7.51067608e-10] [-7.72319353e-10 -1.49915750e-10 7.51067608e-10] [ 5.15990524e-10 -5.93890304e-10 7.51067608e-10] [ 2.56328829e-10 7.43806054e-10 7.51067608e-10] [-7.72319353e-10 -1.49915750e-10 7.51067608e-10] [ 5.15990524e-10 -5.93890304e-10 7.51067608e-10] [ 2.56328829e-10 7.43806054e-10 7.51067608e-10] [-7.72319353e-10 -1.49915750e-10 7.51067608e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.88056497e-50 4.97717228e-48 9.05587442e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.71522270e-28 4.75370252e-26 8.64925656e-10] [ 3.71439213e-28 4.75368402e-26 8.64925656e-10] [ 3.71771442e-28 4.75369224e-26 8.64925656e-10] [-3.71154445e-28 -4.75366758e-26 -8.64925656e-10] [-3.71012061e-28 -4.75362648e-26 -8.64925656e-10] [-3.70917138e-28 -4.75364292e-26 -8.64925656e-10] [ 1.34480934e-09 -4.90941430e-11 1.15511339e-09] [-6.29887893e-10 1.18918612e-09 1.15511339e-09] [-7.14921443e-10 -1.14009198e-09 1.15511339e-09] [ 1.34480934e-09 -4.90941430e-11 1.15511339e-09] [-6.29887893e-10 1.18918612e-09 1.15511339e-09] [-7.14921443e-10 -1.14009198e-09 1.15511339e-09] [ 1.34480934e-09 -4.90941430e-11 1.15511339e-09] [-6.29887893e-10 1.18918612e-09 1.15511339e-09] [-7.14921443e-10 -1.14009198e-09 1.15511339e-09] [-1.34480934e-09 4.90941430e-11 -1.15511339e-09] [ 6.29887893e-10 -1.18918612e-09 -1.15511339e-09] [ 7.14921443e-10 1.14009198e-09 -1.15511339e-09] [-1.34480934e-09 4.90941430e-11 -1.15511339e-09] [ 6.29887893e-10 -1.18918612e-09 -1.15511339e-09] [ 7.14921443e-10 1.14009198e-09 -1.15511339e-09] [-1.34480934e-09 4.90941430e-11 -1.15511339e-09] [ 6.29887893e-10 -1.18918612e-09 -1.15511339e-09] [ 7.14921443e-10 1.14009198e-09 -1.15511339e-09]] stress = [-4.27895663e-12 -4.27895663e-12 1.45350962e-11 4.89561341e-27 1.62073007e-27 -1.84567785e-27] energy per atom = -5.010325943509902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0