element(s): ['Pd', 'Y'] AFLOW prototype label: A4B3_hR14_148_abf_f Parameter names: ['a', 'c/a', '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: ['13.252151', '0.43431088', '0.062787469', '0.5496939', '0.22837139', '0.025421296', '0.27585984', '0.40526807'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Y'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.6147538 0.55083012 0.61361759] [0.16975167 0.21009511 0.2355164 ]] spacegroup = 148 cell = [[13.2522, 0, 0], [-6.6261, 11.476741856032, 0], [0, 0, 5.7556]] ========================================= Step Time Energy fmax BFGS: 0 18:27:40 -545.813160 34.7231 BFGS: 1 18:27:40 -554.202000 32.5384 BFGS: 2 18:27:40 -559.699702 31.5311 BFGS: 3 18:27:40 -564.544821 30.1370 BFGS: 4 18:27:40 -569.142313 29.1200 BFGS: 5 18:27:40 -573.447795 28.1033 BFGS: 6 18:27:40 -577.574590 27.0704 BFGS: 7 18:27:40 -581.513502 26.1022 BFGS: 8 18:27:40 -585.274078 25.1413 BFGS: 9 18:27:40 -588.881310 24.2056 BFGS: 10 18:27:40 -592.342550 23.2907 BFGS: 11 18:27:40 -595.663115 22.4000 BFGS: 12 18:27:40 -598.847355 21.5324 BFGS: 13 18:27:40 -601.896116 20.6794 BFGS: 14 18:27:40 -604.817670 19.8480 BFGS: 15 18:27:40 -607.613999 19.0342 BFGS: 16 18:27:40 -610.289363 18.2383 BFGS: 17 18:27:40 -612.846519 17.4620 BFGS: 18 18:27:40 -615.288527 16.7062 BFGS: 19 18:27:40 -617.619664 15.9641 BFGS: 20 18:27:40 -619.841098 15.2389 BFGS: 21 18:27:40 -621.959265 14.5298 BFGS: 22 18:27:40 -623.972460 13.8373 BFGS: 23 18:27:40 -625.883269 13.1610 BFGS: 24 18:27:40 -627.694510 12.5028 BFGS: 25 18:27:40 -629.408388 11.8583 BFGS: 26 18:27:40 -631.027573 11.2297 BFGS: 27 18:27:41 -632.555084 10.6173 BFGS: 28 18:27:41 -633.992453 10.0193 BFGS: 29 18:27:41 -635.343225 9.4371 BFGS: 30 18:27:41 -636.608491 8.8660 BFGS: 31 18:27:41 -637.791511 8.3087 BFGS: 32 18:27:41 -638.894263 7.7704 BFGS: 33 18:27:41 -639.917663 7.2407 BFGS: 34 18:27:41 -640.865178 6.7249 BFGS: 35 18:27:41 -641.739400 6.2220 BFGS: 36 18:27:41 -642.542740 5.7307 BFGS: 37 18:27:41 -643.276131 5.2519 BFGS: 38 18:27:41 -643.941675 4.7890 BFGS: 39 18:27:41 -644.541456 4.3352 BFGS: 40 18:27:41 -645.077783 3.8932 BFGS: 41 18:27:41 -645.552366 3.4630 BFGS: 42 18:27:41 -645.967275 3.0448 BFGS: 43 18:27:41 -646.324589 2.6383 BFGS: 44 18:27:41 -646.626649 2.2438 BFGS: 45 18:27:41 -646.875510 1.8609 BFGS: 46 18:27:41 -647.073380 1.4905 BFGS: 47 18:27:41 -647.222679 1.1319 BFGS: 48 18:27:41 -647.326158 0.7888 BFGS: 49 18:27:41 -647.386749 0.4592 BFGS: 50 18:27:41 -647.408401 0.1509 BFGS: 51 18:27:41 -647.409834 0.1369 BFGS: 52 18:27:41 -647.416047 0.2048 BFGS: 53 18:27:41 -647.423801 0.2207 BFGS: 54 18:27:41 -647.433477 0.1564 BFGS: 55 18:27:41 -647.437079 0.0682 BFGS: 56 18:27:41 -647.437679 0.0373 BFGS: 57 18:27:41 -647.437848 0.0414 BFGS: 58 18:27:41 -647.438001 0.0329 BFGS: 59 18:27:41 -647.438070 0.0174 BFGS: 60 18:27:41 -647.438100 0.0038 BFGS: 61 18:27:41 -647.438103 0.0015 BFGS: 62 18:27:41 -647.438103 0.0005 BFGS: 63 18:27:41 -647.438103 0.0001 BFGS: 64 18:27:41 -647.438103 0.0001 BFGS: 65 18:27:41 -647.438103 0.0000 BFGS: 66 18:27:41 -647.438103 0.0000 BFGS: 67 18:27:41 -647.438103 0.0000 BFGS: 68 18:27:41 -647.438103 0.0000 BFGS: 69 18:27:41 -647.438103 0.0000 BFGS: 70 18:27:41 -647.438103 0.0000 BFGS: 71 18:27:41 -647.438103 0.0000 BFGS: 72 18:27:41 -647.438103 0.0000 Minimization converged after 72 steps. Maximum force component: 8.26575892845529e-09 eV/Angstrom Maximum stress component: 3.1410879411618064e-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', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y'] basis = [[5.82058828e-33 0.00000000e+00 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.18410829e-18 7.73894221e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [6.10051334e-01 5.44106201e-01 6.19904329e-01] [4.55893799e-01 6.59451334e-02 6.19904329e-01] [9.34054867e-01 3.89948666e-01 6.19904329e-01] [2.76718001e-01 8.77439534e-01 9.53237662e-01] [1.22560466e-01 3.99278467e-01 9.53237662e-01] [6.00721533e-01 7.23281999e-01 9.53237662e-01] [9.43384667e-01 2.10772867e-01 2.86570996e-01] [7.89227133e-01 7.32611800e-01 2.86570996e-01] [2.67388200e-01 5.66153326e-02 2.86570996e-01] [3.89948666e-01 4.55893799e-01 3.80095671e-01] [5.44106201e-01 9.34054867e-01 3.80095671e-01] [6.59451334e-02 6.10051334e-01 3.80095671e-01] [5.66153326e-02 7.89227133e-01 7.13429004e-01] [2.10772867e-01 2.67388200e-01 7.13429004e-01] [7.32611800e-01 9.43384667e-01 7.13429004e-01] [7.23281999e-01 1.22560466e-01 4.67623378e-02] [8.77439534e-01 6.00721533e-01 4.67623378e-02] [3.99278467e-01 2.76718001e-01 4.67623378e-02] [1.70369641e-01 2.16607748e-01 2.21037594e-01] [7.83392252e-01 9.53761893e-01 2.21037594e-01] [4.62381072e-02 8.29630359e-01 2.21037594e-01] [8.37036308e-01 5.49941082e-01 5.54370927e-01] [4.50058918e-01 2.87095226e-01 5.54370927e-01] [7.12904774e-01 1.62963692e-01 5.54370927e-01] [5.03702975e-01 8.83274415e-01 8.87704261e-01] [1.16725585e-01 6.20428559e-01 8.87704261e-01] [3.79571441e-01 4.96297025e-01 8.87704261e-01] [8.29630359e-01 7.83392252e-01 7.78962406e-01] [2.16607748e-01 4.62381072e-02 7.78962406e-01] [9.53761893e-01 1.70369641e-01 7.78962406e-01] [4.96297025e-01 1.16725585e-01 1.12295739e-01] [8.83274415e-01 3.79571441e-01 1.12295739e-01] [6.20428559e-01 5.03702975e-01 1.12295739e-01] [1.62963692e-01 4.50058918e-01 4.45629073e-01] [5.49941082e-01 7.12904774e-01 4.45629073e-01] [2.87095226e-01 8.37036308e-01 4.45629073e-01]] cellpar = Cell([[13.918089550959852, -1.751868367468639e-14, -1.1162448923378863e-16], [-6.959044775479913, 12.053419123277997, 2.0065635977964995e-16], [8.847180713426323e-16, -1.7936065620883596e-15, 6.117733556246277]]) forces = [[-4.87974965e-30 4.22598716e-30 -1.60868028e-30] [-3.65981224e-30 6.33898075e-30 -3.75358731e-30] [-4.87974965e-30 8.45197433e-30 -2.14490704e-30] [-3.04984353e-31 5.28248396e-31 8.79388653e-48] [-3.04984353e-31 5.28248396e-31 8.79388653e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.65543876e-10 -5.69845904e-09 3.46365477e-09] [ 4.45223836e-09 3.68541505e-09 3.46365477e-09] [-5.41778223e-09 2.01304400e-09 3.46365477e-09] [ 9.65543876e-10 -5.69845904e-09 3.46365477e-09] [ 4.45223836e-09 3.68541505e-09 3.46365477e-09] [-5.41778223e-09 2.01304400e-09 3.46365477e-09] [ 9.65543876e-10 -5.69845904e-09 3.46365477e-09] [ 4.45223836e-09 3.68541505e-09 3.46365477e-09] [-5.41778223e-09 2.01304400e-09 3.46365477e-09] [-9.65543876e-10 5.69845904e-09 -3.46365477e-09] [-4.45223836e-09 -3.68541505e-09 -3.46365477e-09] [ 5.41778223e-09 -2.01304400e-09 -3.46365477e-09] [-9.65543876e-10 5.69845904e-09 -3.46365477e-09] [-4.45223836e-09 -3.68541505e-09 -3.46365477e-09] [ 5.41778223e-09 -2.01304400e-09 -3.46365477e-09] [-9.65543876e-10 5.69845904e-09 -3.46365477e-09] [-4.45223836e-09 -3.68541505e-09 -3.46365477e-09] [ 5.41778223e-09 -2.01304400e-09 -3.46365477e-09] [-2.84633820e-10 1.33220820e-09 8.26575893e-09] [-1.01140924e-09 -9.12604221e-10 8.26575893e-09] [ 1.29604306e-09 -4.19603983e-10 8.26575893e-09] [-2.84633820e-10 1.33220820e-09 8.26575893e-09] [-1.01140924e-09 -9.12604221e-10 8.26575893e-09] [ 1.29604306e-09 -4.19603983e-10 8.26575893e-09] [-2.84633820e-10 1.33220820e-09 8.26575893e-09] [-1.01140924e-09 -9.12604221e-10 8.26575893e-09] [ 1.29604306e-09 -4.19603983e-10 8.26575893e-09] [ 2.84633820e-10 -1.33220820e-09 -8.26575893e-09] [ 1.01140924e-09 9.12604221e-10 -8.26575893e-09] [-1.29604306e-09 4.19603983e-10 -8.26575893e-09] [ 2.84633820e-10 -1.33220820e-09 -8.26575893e-09] [ 1.01140924e-09 9.12604221e-10 -8.26575893e-09] [-1.29604306e-09 4.19603983e-10 -8.26575893e-09] [ 2.84633820e-10 -1.33220820e-09 -8.26575893e-09] [ 1.01140924e-09 9.12604221e-10 -8.26575893e-09] [-1.29604306e-09 4.19603983e-10 -8.26575893e-09]] stress = [-3.14108794e-11 -3.14108794e-11 -4.63576742e-12 -8.93848993e-27 4.57975650e-27 -2.35201953e-27] energy per atom = -15.41519293393144 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0