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 15:43:09 -545.813160 34.723130 BFGS: 1 15:43:09 -554.202000 32.538429 BFGS: 2 15:43:09 -559.699702 31.531129 BFGS: 3 15:43:09 -564.544821 30.136962 BFGS: 4 15:43:09 -569.142313 29.119979 BFGS: 5 15:43:09 -573.447795 28.103327 BFGS: 6 15:43:09 -577.574590 27.070398 BFGS: 7 15:43:09 -581.513502 26.102239 BFGS: 8 15:43:10 -585.274078 25.141293 BFGS: 9 15:43:10 -588.881310 24.205650 BFGS: 10 15:43:10 -592.342550 23.290743 BFGS: 11 15:43:10 -595.663115 22.400024 BFGS: 12 15:43:10 -598.847355 21.532400 BFGS: 13 15:43:10 -601.896116 20.679395 BFGS: 14 15:43:10 -604.817670 19.848042 BFGS: 15 15:43:10 -607.613999 19.034232 BFGS: 16 15:43:10 -610.289363 18.238261 BFGS: 17 15:43:10 -612.846519 17.462029 BFGS: 18 15:43:10 -615.288527 16.706212 BFGS: 19 15:43:10 -617.619664 15.964073 BFGS: 20 15:43:10 -619.841098 15.238853 BFGS: 21 15:43:10 -621.959265 14.529830 BFGS: 22 15:43:10 -623.972460 13.837299 BFGS: 23 15:43:10 -625.883269 13.160955 BFGS: 24 15:43:10 -627.694510 12.502780 BFGS: 25 15:43:11 -629.408388 11.858340 BFGS: 26 15:43:11 -631.027573 11.229677 BFGS: 27 15:43:11 -632.555084 10.617276 BFGS: 28 15:43:11 -633.992453 10.019308 BFGS: 29 15:43:11 -635.343225 9.437103 BFGS: 30 15:43:11 -636.608491 8.865985 BFGS: 31 15:43:11 -637.791511 8.308725 BFGS: 32 15:43:11 -638.894263 7.770437 BFGS: 33 15:43:11 -639.917663 7.240705 BFGS: 34 15:43:11 -640.865178 6.724859 BFGS: 35 15:43:11 -641.739400 6.222028 BFGS: 36 15:43:11 -642.542740 5.730697 BFGS: 37 15:43:11 -643.276131 5.251852 BFGS: 38 15:43:11 -643.941675 4.788953 BFGS: 39 15:43:11 -644.541456 4.335180 BFGS: 40 15:43:11 -645.077783 3.893156 BFGS: 41 15:43:11 -645.552366 3.463040 BFGS: 42 15:43:11 -645.967275 3.044752 BFGS: 43 15:43:12 -646.324589 2.638256 BFGS: 44 15:43:12 -646.626649 2.243845 BFGS: 45 15:43:12 -646.875510 1.860866 BFGS: 46 15:43:12 -647.073380 1.490463 BFGS: 47 15:43:12 -647.222679 1.131870 BFGS: 48 15:43:12 -647.326158 0.788839 BFGS: 49 15:43:12 -647.386749 0.459162 BFGS: 50 15:43:12 -647.408401 0.150912 BFGS: 51 15:43:12 -647.409834 0.136851 BFGS: 52 15:43:12 -647.416047 0.204804 BFGS: 53 15:43:12 -647.423801 0.220733 BFGS: 54 15:43:12 -647.433477 0.156416 BFGS: 55 15:43:12 -647.437079 0.068190 BFGS: 56 15:43:12 -647.437679 0.037270 BFGS: 57 15:43:12 -647.437848 0.041444 BFGS: 58 15:43:12 -647.438001 0.032875 BFGS: 59 15:43:12 -647.438070 0.017446 BFGS: 60 15:43:13 -647.438100 0.003773 BFGS: 61 15:43:13 -647.438103 0.001514 BFGS: 62 15:43:13 -647.438103 0.000517 BFGS: 63 15:43:13 -647.438103 0.000140 BFGS: 64 15:43:13 -647.438103 0.000050 BFGS: 65 15:43:13 -647.438103 0.000030 BFGS: 66 15:43:13 -647.438103 0.000011 BFGS: 67 15:43:13 -647.438103 0.000002 BFGS: 68 15:43:13 -647.438103 0.000001 BFGS: 69 15:43:13 -647.438103 0.000000 BFGS: 70 15:43:13 -647.438103 0.000000 BFGS: 71 15:43:13 -647.438103 0.000000 BFGS: 72 15:43:13 -647.438103 0.000000 Minimization converged after 72 steps. Maximum force component: 8.265788187280232e-09 eV/Angstrom Maximum stress component: 3.1411961168798895e-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 = [[3.16708480e-33 0.00000000e+00 6.07690801e-33] [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([[13.918089550959856, -6.915242154254518e-14, -1.1162448923380485e-16], [-6.959044775479862, 12.053419123278017, 2.006563597796528e-16], [8.847180713426331e-16, -1.7936065620883623e-15, 6.117733556246278]]) forces = [[-6.20372888e-46 1.25769431e-45 -4.28981407e-30] [ 3.10186444e-46 -6.28847154e-46 2.14490704e-30] [-6.20372888e-46 1.25769431e-45 -4.28981407e-30] [ 3.04984353e-31 -5.28248396e-31 -1.07245352e-30] [-3.04984353e-31 1.35811160e-45 5.36226759e-31] [-1.55093222e-46 3.14423577e-46 -1.07245352e-30] [ 9.65548415e-10 -5.69844269e-09 3.46366242e-09] [ 4.45222192e-09 3.68541080e-09 3.46366242e-09] [-5.41777034e-09 2.01303189e-09 3.46366242e-09] [ 9.65548415e-10 -5.69844269e-09 3.46366242e-09] [ 4.45222192e-09 3.68541080e-09 3.46366242e-09] [-5.41777034e-09 2.01303189e-09 3.46366242e-09] [ 9.65548415e-10 -5.69844269e-09 3.46366242e-09] [ 4.45222192e-09 3.68541080e-09 3.46366242e-09] [-5.41777034e-09 2.01303189e-09 3.46366242e-09] [-9.65548415e-10 5.69844269e-09 -3.46366242e-09] [-4.45222192e-09 -3.68541080e-09 -3.46366242e-09] [ 5.41777034e-09 -2.01303189e-09 -3.46366242e-09] [-9.65548415e-10 5.69844269e-09 -3.46366242e-09] [-4.45222192e-09 -3.68541080e-09 -3.46366242e-09] [ 5.41777034e-09 -2.01303189e-09 -3.46366242e-09] [-9.65548415e-10 5.69844269e-09 -3.46366242e-09] [-4.45222192e-09 -3.68541080e-09 -3.46366242e-09] [ 5.41777034e-09 -2.01303189e-09 -3.46366242e-09] [-2.84656179e-10 1.33228623e-09 8.26578819e-09] [-1.01146563e-09 -9.12662597e-10 8.26578819e-09] [ 1.29612181e-09 -4.19623632e-10 8.26578819e-09] [-2.84656179e-10 1.33228623e-09 8.26578819e-09] [-1.01146563e-09 -9.12662597e-10 8.26578819e-09] [ 1.29612181e-09 -4.19623632e-10 8.26578819e-09] [-2.84656179e-10 1.33228623e-09 8.26578819e-09] [-1.01146563e-09 -9.12662597e-10 8.26578819e-09] [ 1.29612181e-09 -4.19623632e-10 8.26578819e-09] [ 2.84656179e-10 -1.33228623e-09 -8.26578819e-09] [ 1.01146563e-09 9.12662597e-10 -8.26578819e-09] [-1.29612181e-09 4.19623632e-10 -8.26578819e-09] [ 2.84656179e-10 -1.33228623e-09 -8.26578819e-09] [ 1.01146563e-09 9.12662597e-10 -8.26578819e-09] [-1.29612181e-09 4.19623632e-10 -8.26578819e-09] [ 2.84656179e-10 -1.33228623e-09 -8.26578819e-09] [ 1.01146563e-09 9.12662597e-10 -8.26578819e-09] [-1.29612181e-09 4.19623632e-10 -8.26578819e-09]] stress = [-3.14119612e-11 -3.14119612e-11 -4.63559433e-12 -8.93886473e-27 4.57982920e-27 1.54950146e-26] energy per atom = -15.415192933931426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0