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 16:36:43 -545.813160 34.723130 BFGS: 1 16:36:44 -554.202000 32.538429 BFGS: 2 16:36:45 -559.699702 31.531129 BFGS: 3 16:36:45 -564.544821 30.136962 BFGS: 4 16:36:46 -569.142313 29.119979 BFGS: 5 16:36:46 -573.447795 28.103327 BFGS: 6 16:36:47 -577.574590 27.070398 BFGS: 7 16:36:47 -581.513502 26.102239 BFGS: 8 16:36:48 -585.274078 25.141293 BFGS: 9 16:36:48 -588.881310 24.205650 BFGS: 10 16:36:49 -592.342550 23.290743 BFGS: 11 16:36:49 -595.663115 22.400024 BFGS: 12 16:36:50 -598.847355 21.532400 BFGS: 13 16:36:50 -601.896116 20.679395 BFGS: 14 16:36:51 -604.817670 19.848042 BFGS: 15 16:36:51 -607.613999 19.034232 BFGS: 16 16:36:52 -610.289363 18.238261 BFGS: 17 16:36:52 -612.846519 17.462029 BFGS: 18 16:36:52 -615.288527 16.706212 BFGS: 19 16:36:53 -617.619664 15.964073 BFGS: 20 16:36:53 -619.841098 15.238853 BFGS: 21 16:36:54 -621.959265 14.529830 BFGS: 22 16:36:54 -623.972460 13.837299 BFGS: 23 16:36:55 -625.883269 13.160955 BFGS: 24 16:36:55 -627.694510 12.502780 BFGS: 25 16:36:56 -629.408388 11.858340 BFGS: 26 16:36:56 -631.027573 11.229677 BFGS: 27 16:36:57 -632.555084 10.617276 BFGS: 28 16:36:57 -633.992453 10.019308 BFGS: 29 16:36:58 -635.343225 9.437103 BFGS: 30 16:36:58 -636.608491 8.865985 BFGS: 31 16:36:59 -637.791511 8.308725 BFGS: 32 16:36:59 -638.894263 7.770437 BFGS: 33 16:37:00 -639.917663 7.240705 BFGS: 34 16:37:00 -640.865178 6.724859 BFGS: 35 16:37:01 -641.739400 6.222028 BFGS: 36 16:37:01 -642.542740 5.730697 BFGS: 37 16:37:02 -643.276131 5.251852 BFGS: 38 16:37:02 -643.941675 4.788953 BFGS: 39 16:37:02 -644.541456 4.335180 BFGS: 40 16:37:03 -645.077783 3.893156 BFGS: 41 16:37:03 -645.552366 3.463040 BFGS: 42 16:37:04 -645.967275 3.044752 BFGS: 43 16:37:04 -646.324589 2.638256 BFGS: 44 16:37:05 -646.626649 2.243845 BFGS: 45 16:37:05 -646.875510 1.860866 BFGS: 46 16:37:06 -647.073380 1.490463 BFGS: 47 16:37:06 -647.222679 1.131870 BFGS: 48 16:37:07 -647.326158 0.788839 BFGS: 49 16:37:07 -647.386749 0.459162 BFGS: 50 16:37:08 -647.408401 0.150912 BFGS: 51 16:37:08 -647.409834 0.136851 BFGS: 52 16:37:09 -647.416047 0.204804 BFGS: 53 16:37:09 -647.423801 0.220733 BFGS: 54 16:37:09 -647.433477 0.156416 BFGS: 55 16:37:10 -647.437079 0.068190 BFGS: 56 16:37:10 -647.437679 0.037270 BFGS: 57 16:37:11 -647.437848 0.041444 BFGS: 58 16:37:11 -647.438001 0.032875 BFGS: 59 16:37:11 -647.438070 0.017446 BFGS: 60 16:37:12 -647.438100 0.003773 BFGS: 61 16:37:12 -647.438103 0.001514 BFGS: 62 16:37:13 -647.438103 0.000517 BFGS: 63 16:37:13 -647.438103 0.000140 BFGS: 64 16:37:13 -647.438103 0.000050 BFGS: 65 16:37:14 -647.438103 0.000030 BFGS: 66 16:37:14 -647.438103 0.000011 BFGS: 67 16:37:15 -647.438103 0.000002 BFGS: 68 16:37:15 -647.438103 0.000001 BFGS: 69 16:37:15 -647.438103 0.000000 BFGS: 70 16:37:16 -647.438103 0.000000 BFGS: 71 16:37:16 -647.438103 0.000000 BFGS: 72 16:37:17 -647.438103 0.000000 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