element(s): ['Pd', 'Ti'] AFLOW prototype label: A2B_oI6_71_e_a Parameter names: ['a', 'b/a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6976', '0.38747471', '0.36961921', '0.34142748'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Ti'] representative atom coordinates = [[0.34142748 0. 0. ] [0. 0. 0. ]] spacegroup = 71 cell = [[8.6976, 0, 0], [0, 3.2148, 0], [0, 0, 3.3701]] ========================================= Step Time Energy fmax BFGS: 0 15:52:12 -25.433490 1.142439 BFGS: 1 15:52:12 -25.514949 0.913778 BFGS: 2 15:52:13 -25.662953 0.337024 BFGS: 3 15:52:13 -25.684802 0.234985 BFGS: 4 15:52:13 -25.686041 0.209257 BFGS: 5 15:52:13 -25.687796 0.165092 BFGS: 6 15:52:14 -25.690351 0.122014 BFGS: 7 15:52:14 -25.692655 0.169318 BFGS: 8 15:52:14 -25.694318 0.183885 BFGS: 9 15:52:14 -25.695848 0.176331 BFGS: 10 15:52:14 -25.698501 0.151639 BFGS: 11 15:52:15 -25.703735 0.163375 BFGS: 12 15:52:15 -25.708918 0.166749 BFGS: 13 15:52:15 -25.713873 0.140452 BFGS: 14 15:52:15 -25.717831 0.092219 BFGS: 15 15:52:16 -25.719892 0.025242 BFGS: 16 15:52:16 -25.720012 0.005220 BFGS: 17 15:52:16 -25.720019 0.002783 BFGS: 18 15:52:16 -25.720020 0.001886 BFGS: 19 15:52:17 -25.720020 0.001951 BFGS: 20 15:52:17 -25.720021 0.002571 BFGS: 21 15:52:17 -25.720021 0.003215 BFGS: 22 15:52:17 -25.720024 0.004644 BFGS: 23 15:52:18 -25.720030 0.007190 BFGS: 24 15:52:18 -25.720053 0.013621 BFGS: 25 15:52:18 -25.720163 0.036224 BFGS: 26 15:52:18 -25.720264 0.059866 BFGS: 27 15:52:18 -25.721167 0.060327 BFGS: 28 15:52:19 -25.721265 0.119731 BFGS: 29 15:52:19 -25.723603 0.109516 BFGS: 30 15:52:19 -25.726049 0.108360 BFGS: 31 15:52:19 -25.728885 0.111605 BFGS: 32 15:52:19 -25.732243 0.117211 BFGS: 33 15:52:19 -25.736195 0.123813 BFGS: 34 15:52:19 -25.740762 0.130492 BFGS: 35 15:52:19 -25.745924 0.136574 BFGS: 36 15:52:19 -25.751608 0.141517 BFGS: 37 15:52:19 -25.757699 0.144860 BFGS: 38 15:52:19 -25.764039 0.146212 BFGS: 39 15:52:19 -25.770443 0.145260 BFGS: 40 15:52:20 -25.776708 0.141681 BFGS: 41 15:52:20 -25.782643 0.135008 BFGS: 42 15:52:20 -25.788054 0.124876 BFGS: 43 15:52:20 -25.792755 0.110937 BFGS: 44 15:52:20 -25.796566 0.092843 BFGS: 45 15:52:21 -25.799310 0.070218 BFGS: 46 15:52:21 -25.800811 0.042594 BFGS: 47 15:52:21 -25.801046 0.024010 BFGS: 48 15:52:21 -25.801065 0.024243 BFGS: 49 15:52:22 -25.801148 0.016498 BFGS: 50 15:52:22 -25.801176 0.007133 BFGS: 51 15:52:22 -25.801184 0.000784 BFGS: 52 15:52:22 -25.801184 0.000119 BFGS: 53 15:52:22 -25.801184 0.000013 BFGS: 54 15:52:22 -25.801184 0.000000 BFGS: 55 15:52:22 -25.801184 0.000000 Minimization converged after 55 steps. Maximum force component: 5.436069294810266e-09 eV/Angstrom Maximum stress component: 1.7724229659369025e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Ti', 'Ti'] basis = [[3.31852845e-01 0.00000000e+00 3.94728782e-31] [6.68147155e-01 3.84846911e-33 6.74018161e-17] [8.31852845e-01 5.00000000e-01 5.00000000e-01] [1.68147155e-01 5.00000000e-01 5.00000000e-01] [2.04235288e-16 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[8.494689417666637, -1.2278439752768631e-31, -5.60746141824659e-15], [0.0, 2.8328475670769113, 7.246094198470843e-17], [0.0, 7.563859302504944e-17, 3.9969768690756604]]) forces = [[ 5.43606929e-09 -7.85743257e-41 -3.58842417e-24] [-5.43606929e-09 7.85743257e-41 3.58842417e-24] [ 5.43606929e-09 -7.85743257e-41 -3.58842417e-24] [-5.43606929e-09 7.85743257e-41 3.58842417e-24] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-1.18904692e-10 -1.77242297e-10 -2.71240070e-11 -1.70092688e-35 0.00000000e+00 0.00000000e+00] energy per atom = -4.300197340283683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0