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 14:29:49 -66.561352 1.142943 BFGS: 1 14:29:49 -66.614403 1.057931 BFGS: 2 14:29:49 -66.750753 0.780530 BFGS: 3 14:29:49 -66.845735 0.476096 BFGS: 4 14:29:49 -66.897318 0.288970 BFGS: 5 14:29:49 -66.908081 0.208528 BFGS: 6 14:29:49 -66.910255 0.203653 BFGS: 7 14:29:49 -66.920894 0.198859 BFGS: 8 14:29:49 -66.924370 0.201814 BFGS: 9 14:29:49 -66.933986 0.195978 BFGS: 10 14:29:49 -66.942570 0.175502 BFGS: 11 14:29:49 -66.950283 0.117370 BFGS: 12 14:29:50 -66.953065 0.082718 BFGS: 13 14:29:50 -66.954025 0.063770 BFGS: 14 14:29:50 -66.954874 0.053242 BFGS: 15 14:29:50 -66.955800 0.038655 BFGS: 16 14:29:50 -66.956299 0.027137 BFGS: 17 14:29:50 -66.956453 0.019937 BFGS: 18 14:29:50 -66.956525 0.016446 BFGS: 19 14:29:50 -66.956647 0.017386 BFGS: 20 14:29:50 -66.956810 0.017578 BFGS: 21 14:29:50 -66.956946 0.013531 BFGS: 22 14:29:50 -66.957002 0.010306 BFGS: 23 14:29:50 -66.957019 0.008229 BFGS: 24 14:29:50 -66.957029 0.005303 BFGS: 25 14:29:50 -66.957034 0.003477 BFGS: 26 14:29:50 -66.957036 0.001865 BFGS: 27 14:29:50 -66.957037 0.001768 BFGS: 28 14:29:50 -66.957037 0.001537 BFGS: 29 14:29:50 -66.957038 0.001968 BFGS: 30 14:29:50 -66.957039 0.001808 BFGS: 31 14:29:50 -66.957039 0.001414 BFGS: 32 14:29:50 -66.957039 0.001214 BFGS: 33 14:29:51 -66.957039 0.001328 BFGS: 34 14:29:51 -66.957040 0.001231 BFGS: 35 14:29:51 -66.957041 0.001222 BFGS: 36 14:29:51 -66.957041 0.000884 BFGS: 37 14:29:51 -66.957041 0.000576 BFGS: 38 14:29:51 -66.957041 0.000449 BFGS: 39 14:29:51 -66.957041 0.000509 BFGS: 40 14:29:51 -66.957041 0.000478 BFGS: 41 14:29:51 -66.957041 0.000290 BFGS: 42 14:29:51 -66.957041 0.000082 BFGS: 43 14:29:51 -66.957041 0.000020 BFGS: 44 14:29:51 -66.957041 0.000002 BFGS: 45 14:29:51 -66.957041 0.000000 BFGS: 46 14:29:51 -66.957041 0.000000 Minimization converged after 46 steps. Maximum force component: 1.523245143683756e-09 eV/Angstrom Maximum stress component: 2.1900277653392254e-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([[5.308372849167712, 2.753677669445388e-36, 0.0], [-2.0268080944280207e-36, 4.0593353220546975, 0.0], [0.0, 0.0, 7.693998638305061]]) forces = [[-5.85066626e-10 -3.03498821e-46 3.85936842e-10] [ 5.85066626e-10 -4.00281367e-31 3.85936842e-10] [ 5.85066626e-10 3.03498821e-46 -3.85936842e-10] [-5.85066626e-10 4.00281367e-31 -3.85936842e-10] [ 1.52324514e-09 1.60112547e-30 1.22532965e-09] [-1.52324514e-09 -2.40168820e-30 1.22532965e-09] [-1.52324514e-09 -7.90171726e-46 -1.22532965e-09] [ 1.52324514e-09 2.40168820e-30 -1.22532965e-09] [ 3.39752059e-11 -8.00562734e-31 1.18725858e-09] [-3.39752059e-11 -1.76243773e-47 1.18725858e-09] [-3.39752059e-11 -8.00562734e-31 -1.18725858e-09] [ 3.39752059e-11 1.76243773e-47 -1.18725858e-09]] stress = [-5.45150878e-11 -1.67828432e-10 -2.19002777e-10 0.00000000e+00 0.00000000e+00 2.17824584e-47] energy per atom = -5.544989691183514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0