element(s): ['Cu', 'Pt'] AFLOW prototype label: AB7_cF32_225_a_bd Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8365'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0. 0.25 0.25]] spacegroup = 225 cell = [[7.8365, 0, 0], [0, 7.8365, 0], [0, 0, 7.8365]] ========================================= Step Time Energy fmax BFGS: 0 16:19:10 -178.521488 0.927115 BFGS: 1 16:19:10 -178.557766 0.898961 BFGS: 2 16:19:10 -178.684549 0.791046 BFGS: 3 16:19:10 -178.794956 0.680650 BFGS: 4 16:19:11 -178.888627 0.567909 BFGS: 5 16:19:11 -178.965219 0.452961 BFGS: 6 16:19:12 -179.024412 0.335946 BFGS: 7 16:19:12 -179.065906 0.217009 BFGS: 8 16:19:12 -179.089425 0.096292 BFGS: 9 16:19:13 -179.095125 0.001180 BFGS: 10 16:19:13 -179.095126 0.000006 BFGS: 11 16:19:13 -179.095126 0.000000 Minimization converged after 11 steps. Maximum force component: 2.966619719994146e-30 eV/Angstrom Maximum stress component: 2.4176525884909536e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.53702261e-49 2.65276696e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [3.53702261e-49 0.00000000e+00 5.00000000e-01] [3.03166192e-37 2.50000000e-01 2.50000000e-01] [3.98575620e-38 7.50000000e-01 2.50000000e-01] [4.92116290e-37 2.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 4.97791678e-35] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 1.99116671e-34] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[7.7378953043836605, -3.830633490425593e-32, -3.864364161899883e-33], [-6.334714829973567e-33, 7.7378953043836605, -9.661586590210496e-18], [1.739640462761671e-32, -9.661586590210508e-18, 7.7378953043836605]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.58961539e-32 -6.04053848e-31 1.21704928e-30] [ 1.25872933e-63 5.52391348e-31 7.61028368e-31] [-9.26544717e-64 -8.98132695e-31 -7.39171156e-31] [-1.19221154e-32 2.56325481e-31 -1.45449808e-30] [ 8.74288464e-32 -1.72429861e-48 1.38097837e-30] [-9.53769233e-32 1.02217414e-48 -8.18651925e-31] [-1.45052404e-31 -6.45061349e-49 5.16625001e-31] [ 4.98741828e-31 -3.97403847e-33 -1.19221154e-30] [ 5.48417309e-31 -5.56365386e-32 6.94681453e-50] [-8.78262503e-31 3.97403847e-31 -4.96201038e-49] [ 1.12067885e-30 -1.58961539e-31 1.98480415e-49] [-1.05312020e-30 -3.77533655e-31 -3.97403847e-33] [ 4.53040386e-31 -3.97403847e-33 2.92489232e-30] [ 5.56365386e-32 3.08140845e-48 -2.46787789e-30] [-3.28354929e-31 -2.04434828e-48 1.63730385e-30] [-1.35117308e-31 3.70414075e-48 -2.96661972e-30] [-8.50444233e-31 -2.58312501e-31 -3.97403847e-33] [ 1.37104327e-30 -3.00039905e-31 3.74631784e-49] [-1.08093846e-30 1.74857693e-31 -2.18328457e-49] [ 5.69529389e-31 -8.74288464e-32 1.09164228e-49] [-1.19221154e-32 5.08676925e-31 1.86779808e-30] [-1.36432803e-63 1.25182212e-30 -1.51013462e-31] [-3.84251811e-64 -1.37501731e-30 -6.71612502e-31] [-1.58961539e-32 2.50581524e-48 -2.00688943e-30]] stress = [ 2.41765259e-11 2.41765259e-11 2.41765259e-11 -1.76651887e-27 3.08791986e-34 -2.12874888e-50] energy per atom = -5.596722697139573 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0