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_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 ==== 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 13:36:54 -66.561380 1.1428 BFGS: 1 13:36:54 -66.614420 1.0580 BFGS: 2 13:36:54 -66.750769 0.7800 BFGS: 3 13:36:54 -66.845755 0.4752 BFGS: 4 13:36:54 -66.897312 0.2882 BFGS: 5 13:36:54 -66.908093 0.2080 BFGS: 6 13:36:54 -66.910269 0.2035 BFGS: 7 13:36:54 -66.920896 0.1975 BFGS: 8 13:36:54 -66.924342 0.2009 BFGS: 9 13:36:54 -66.934167 0.1982 BFGS: 10 13:36:54 -66.942714 0.1726 BFGS: 11 13:36:54 -66.950281 0.1195 BFGS: 12 13:36:54 -66.953050 0.0834 BFGS: 13 13:36:54 -66.954011 0.0638 BFGS: 14 13:36:54 -66.954887 0.0537 BFGS: 15 13:36:54 -66.955827 0.0385 BFGS: 16 13:36:54 -66.956322 0.0275 BFGS: 17 13:36:54 -66.956474 0.0201 BFGS: 18 13:36:54 -66.956547 0.0166 BFGS: 19 13:36:54 -66.956672 0.0175 BFGS: 20 13:36:54 -66.956837 0.0177 BFGS: 21 13:36:54 -66.956972 0.0137 BFGS: 22 13:36:54 -66.957028 0.0106 BFGS: 23 13:36:54 -66.957045 0.0084 BFGS: 24 13:36:54 -66.957055 0.0053 BFGS: 25 13:36:54 -66.957061 0.0036 BFGS: 26 13:36:54 -66.957063 0.0019 BFGS: 27 13:36:54 -66.957064 0.0018 BFGS: 28 13:36:54 -66.957064 0.0016 BFGS: 29 13:36:54 -66.957065 0.0020 BFGS: 30 13:36:54 -66.957066 0.0018 BFGS: 31 13:36:54 -66.957066 0.0014 BFGS: 32 13:36:54 -66.957066 0.0012 BFGS: 33 13:36:54 -66.957066 0.0013 BFGS: 34 13:36:54 -66.957067 0.0012 BFGS: 35 13:36:54 -66.957068 0.0012 BFGS: 36 13:36:54 -66.957068 0.0008 BFGS: 37 13:36:54 -66.957068 0.0005 BFGS: 38 13:36:54 -66.957068 0.0004 BFGS: 39 13:36:54 -66.957068 0.0005 BFGS: 40 13:36:54 -66.957068 0.0004 BFGS: 41 13:36:54 -66.957068 0.0003 BFGS: 42 13:36:54 -66.957068 0.0001 BFGS: 43 13:36:54 -66.957068 0.0000 BFGS: 44 13:36:54 -66.957068 0.0000 BFGS: 45 13:36:54 -66.957068 0.0000 BFGS: 46 13:36:54 -66.957068 0.0000 Minimization converged after 46 steps. Maximum force component: 1.3718925602573429e-09 eV/Angstrom Maximum stress component: 2.3017775452313684e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.6915053 0.25 0.89380541] [0.8084947 0.75 0.39380541] [0.3084947 0.75 0.10619459] [0.1915053 0.25 0.60619459] [0.1756887 0.25 0.93524621] [0.3243113 0.75 0.43524621] [0.8243113 0.75 0.06475379] [0.6756887 0.25 0.56475379] [0.04436955 0.25 0.28092579] [0.45563045 0.75 0.78092579] [0.95563045 0.75 0.71907421] [0.54436955 0.25 0.21907421]] cellpar = Cell([[5.308397698945491, 2.2543468739284835e-37, 0.0], [8.356206894115647e-38, 4.059326874294009, 0.0], [0.0, 0.0, 7.6939933309498425]]) forces = [[-4.71571941e-10 4.00280534e-31 4.41269173e-10] [ 4.71571941e-10 -4.00280534e-31 4.41269173e-10] [ 4.71571941e-10 2.00265088e-47 -4.41269173e-10] [-4.71571941e-10 4.00280534e-31 -4.41269173e-10] [ 1.37189256e-09 5.82609269e-47 1.33040264e-09] [-1.37189256e-09 -4.00280534e-31 1.33040264e-09] [-1.37189256e-09 8.00561068e-31 -1.33040264e-09] [ 1.37189256e-09 4.00280534e-31 -1.33040264e-09] [ 1.47670067e-10 -2.00140267e-31 9.33505079e-10] [-1.47670067e-10 6.00420801e-31 9.33505079e-10] [-1.47670067e-10 6.00420801e-31 -9.33505079e-10] [ 1.47670067e-10 -4.00280534e-31 -9.33505079e-10]] stress = [-4.64254567e-11 -1.65350709e-10 -2.30177755e-10 0.00000000e+00 0.00000000e+00 4.57607328e-33] energy per atom = -5.579755679725878 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0