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 15:31:43 -66.561380 1.142845 BFGS: 1 15:31:43 -66.614420 1.057956 BFGS: 2 15:31:43 -66.750769 0.779987 BFGS: 3 15:31:43 -66.845755 0.475164 BFGS: 4 15:31:43 -66.897312 0.288209 BFGS: 5 15:31:43 -66.908093 0.207995 BFGS: 6 15:31:43 -66.910269 0.203506 BFGS: 7 15:31:43 -66.920896 0.197488 BFGS: 8 15:31:43 -66.924342 0.200949 BFGS: 9 15:31:43 -66.934167 0.198160 BFGS: 10 15:31:43 -66.942714 0.172565 BFGS: 11 15:31:43 -66.950281 0.119481 BFGS: 12 15:31:43 -66.953050 0.083358 BFGS: 13 15:31:43 -66.954011 0.063831 BFGS: 14 15:31:43 -66.954887 0.053677 BFGS: 15 15:31:43 -66.955827 0.038470 BFGS: 16 15:31:43 -66.956322 0.027482 BFGS: 17 15:31:43 -66.956474 0.020119 BFGS: 18 15:31:43 -66.956547 0.016553 BFGS: 19 15:31:43 -66.956672 0.017495 BFGS: 20 15:31:43 -66.956837 0.017691 BFGS: 21 15:31:43 -66.956972 0.013708 BFGS: 22 15:31:43 -66.957028 0.010597 BFGS: 23 15:31:43 -66.957045 0.008370 BFGS: 24 15:31:43 -66.957055 0.005266 BFGS: 25 15:31:43 -66.957061 0.003575 BFGS: 26 15:31:43 -66.957063 0.001902 BFGS: 27 15:31:43 -66.957064 0.001757 BFGS: 28 15:31:43 -66.957064 0.001583 BFGS: 29 15:31:43 -66.957065 0.001990 BFGS: 30 15:31:43 -66.957066 0.001798 BFGS: 31 15:31:43 -66.957066 0.001393 BFGS: 32 15:31:43 -66.957066 0.001196 BFGS: 33 15:31:43 -66.957066 0.001305 BFGS: 34 15:31:43 -66.957067 0.001214 BFGS: 35 15:31:44 -66.957068 0.001206 BFGS: 36 15:31:44 -66.957068 0.000841 BFGS: 37 15:31:44 -66.957068 0.000527 BFGS: 38 15:31:44 -66.957068 0.000411 BFGS: 39 15:31:44 -66.957068 0.000459 BFGS: 40 15:31:44 -66.957068 0.000436 BFGS: 41 15:31:44 -66.957068 0.000270 BFGS: 42 15:31:44 -66.957068 0.000076 BFGS: 43 15:31:44 -66.957068 0.000019 BFGS: 44 15:31:44 -66.957068 0.000002 BFGS: 45 15:31:44 -66.957068 0.000000 BFGS: 46 15:31:44 -66.957068 0.000000 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