element(s): ['Al', 'Pd'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4893', '0.74322773', '1.4206001', '0.6990628', '0.89428418', '0.16466362', '0.93266666', '0.040548312', '0.29194873'] model name: EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd'] representative atom coordinates = [[0.6990628 0.25 0.89428418] [0.16466362 0.25 0.93266666] [0.04054831 0.25 0.29194873]] spacegroup = 62 cell = [[5.4893, 0, 0], [0, 4.0798, 0], [0, 0, 7.7981]] ========================================= Step Time Energy fmax BFGS: 0 13:37:06 -66.561352 1.1429 BFGS: 1 13:37:06 -66.614403 1.0579 BFGS: 2 13:37:06 -66.750753 0.7805 BFGS: 3 13:37:06 -66.845735 0.4761 BFGS: 4 13:37:06 -66.897318 0.2890 BFGS: 5 13:37:06 -66.908081 0.2085 BFGS: 6 13:37:06 -66.910255 0.2037 BFGS: 7 13:37:06 -66.920894 0.1989 BFGS: 8 13:37:06 -66.924370 0.2018 BFGS: 9 13:37:06 -66.933986 0.1960 BFGS: 10 13:37:06 -66.942570 0.1755 BFGS: 11 13:37:06 -66.950283 0.1174 BFGS: 12 13:37:06 -66.953065 0.0827 BFGS: 13 13:37:06 -66.954025 0.0638 BFGS: 14 13:37:06 -66.954874 0.0532 BFGS: 15 13:37:06 -66.955800 0.0387 BFGS: 16 13:37:06 -66.956299 0.0271 BFGS: 17 13:37:06 -66.956453 0.0199 BFGS: 18 13:37:06 -66.956525 0.0164 BFGS: 19 13:37:06 -66.956647 0.0174 BFGS: 20 13:37:06 -66.956810 0.0176 BFGS: 21 13:37:06 -66.956946 0.0135 BFGS: 22 13:37:06 -66.957002 0.0103 BFGS: 23 13:37:06 -66.957019 0.0082 BFGS: 24 13:37:06 -66.957029 0.0053 BFGS: 25 13:37:06 -66.957034 0.0035 BFGS: 26 13:37:06 -66.957036 0.0019 BFGS: 27 13:37:06 -66.957037 0.0018 BFGS: 28 13:37:06 -66.957037 0.0015 BFGS: 29 13:37:06 -66.957038 0.0020 BFGS: 30 13:37:06 -66.957039 0.0018 BFGS: 31 13:37:06 -66.957039 0.0014 BFGS: 32 13:37:06 -66.957039 0.0012 BFGS: 33 13:37:06 -66.957039 0.0013 BFGS: 34 13:37:06 -66.957040 0.0012 BFGS: 35 13:37:06 -66.957041 0.0012 BFGS: 36 13:37:06 -66.957041 0.0009 BFGS: 37 13:37:06 -66.957041 0.0006 BFGS: 38 13:37:06 -66.957041 0.0004 BFGS: 39 13:37:06 -66.957041 0.0005 BFGS: 40 13:37:06 -66.957041 0.0005 BFGS: 41 13:37:06 -66.957041 0.0003 BFGS: 42 13:37:06 -66.957041 0.0001 BFGS: 43 13:37:06 -66.957041 0.0000 BFGS: 44 13:37:06 -66.957041 0.0000 BFGS: 45 13:37:06 -66.957041 0.0000 BFGS: 46 13:37:06 -66.957041 0.0000 Minimization converged after 46 steps. Maximum force component: 1.5232558574710716e-09 eV/Angstrom Maximum stress component: 2.1900368188801568e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.69150467 0.25 0.89380429] [0.80849533 0.75 0.39380429] [0.30849533 0.75 0.10619571] [0.19150467 0.25 0.60619571] [0.17569013 0.25 0.93524671] [0.32430987 0.75 0.43524671] [0.82430987 0.75 0.06475329] [0.67569013 0.25 0.56475329] [0.04436648 0.25 0.28092532] [0.45563352 0.75 0.78092532] [0.95563352 0.75 0.71907468] [0.54436648 0.25 0.21907468]] cellpar = Cell([[5.30837284916771, 2.454253111221821e-36, 0.0], [-2.8540244833207733e-36, 4.0593353220546975, 0.0], [0.0, 0.0, 7.69399863830506]]) forces = [[-5.85065242e-10 -2.70496861e-46 3.85946353e-10] [ 5.85065242e-10 2.00140684e-31 3.85946353e-10] [ 5.85065242e-10 2.70496861e-46 -3.85946353e-10] [-5.85065242e-10 -2.00140684e-31 -3.85946353e-10] [ 1.52325586e-09 -4.00281367e-31 1.22533681e-09] [-1.52325586e-09 -4.00281367e-31 1.22533681e-09] [-1.52325586e-09 -4.00281367e-31 -1.22533681e-09] [ 1.52325586e-09 -4.00281367e-31 -1.22533681e-09] [ 3.39813062e-11 2.00140684e-31 1.18726274e-09] [-3.39813062e-11 8.00562734e-31 1.18726274e-09] [-3.39813062e-11 -4.00281367e-31 -1.18726274e-09] [ 3.39813062e-11 -2.00140684e-31 -1.18726274e-09]] stress = [-5.45160360e-11 -1.67829043e-10 -2.19003682e-10 0.00000000e+00 0.00000000e+00 3.06722809e-47] energy per atom = -5.544989691183524 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0