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: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== 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 13:36:53 -41.537473 1.3079 BFGS: 1 13:36:53 -41.678375 1.2018 BFGS: 2 13:36:53 -42.012311 1.0425 BFGS: 3 13:36:53 -42.278430 0.9061 BFGS: 4 13:36:53 -42.485618 0.7814 BFGS: 5 13:36:53 -42.644657 0.6630 BFGS: 6 13:36:53 -42.765646 0.6160 BFGS: 7 13:36:53 -42.862134 0.6255 BFGS: 8 13:36:53 -42.941998 0.6072 BFGS: 9 13:36:53 -43.014149 0.5680 BFGS: 10 13:36:53 -43.084731 0.5514 BFGS: 11 13:36:53 -43.155255 0.5451 BFGS: 12 13:36:53 -43.226130 0.5148 BFGS: 13 13:36:53 -43.296185 0.4715 BFGS: 14 13:36:53 -43.364268 0.4263 BFGS: 15 13:36:53 -43.430602 0.4839 BFGS: 16 13:36:53 -43.490981 0.5332 BFGS: 17 13:36:53 -43.533547 0.5185 BFGS: 18 13:36:53 -43.571142 0.4618 BFGS: 19 13:36:53 -43.610041 0.3955 BFGS: 20 13:36:53 -43.652760 0.3042 BFGS: 21 13:36:53 -43.684931 0.2650 BFGS: 22 13:36:53 -43.706566 0.2507 BFGS: 23 13:36:53 -43.726178 0.2841 BFGS: 24 13:36:53 -43.752127 0.3088 BFGS: 25 13:36:53 -43.787260 0.3071 BFGS: 26 13:36:53 -43.815549 0.2867 BFGS: 27 13:36:53 -43.840384 0.2568 BFGS: 28 13:36:53 -43.861463 0.2218 BFGS: 29 13:36:53 -43.878732 0.2172 BFGS: 30 13:36:53 -43.892242 0.2711 BFGS: 31 13:36:53 -43.903258 0.3192 BFGS: 32 13:36:53 -43.914589 0.3448 BFGS: 33 13:36:53 -43.934442 0.3393 BFGS: 34 13:36:53 -43.960675 0.2714 BFGS: 35 13:36:53 -43.978133 0.1876 BFGS: 36 13:36:53 -43.988022 0.1554 BFGS: 37 13:36:53 -43.993357 0.1647 BFGS: 38 13:36:53 -44.001866 0.1761 BFGS: 39 13:36:53 -44.009981 0.1598 BFGS: 40 13:36:53 -44.015647 0.1232 BFGS: 41 13:36:53 -44.018218 0.0977 BFGS: 42 13:36:53 -44.020339 0.0823 BFGS: 43 13:36:53 -44.023188 0.0907 BFGS: 44 13:36:53 -44.026603 0.0887 BFGS: 45 13:36:53 -44.028861 0.0750 BFGS: 46 13:36:53 -44.029884 0.0610 BFGS: 47 13:36:53 -44.030543 0.0573 BFGS: 48 13:36:53 -44.031958 0.0632 BFGS: 49 13:36:53 -44.034904 0.0733 BFGS: 50 13:36:53 -44.039093 0.0761 BFGS: 51 13:36:53 -44.042753 0.0656 BFGS: 52 13:36:53 -44.045673 0.0438 BFGS: 53 13:36:53 -44.047028 0.0413 BFGS: 54 13:36:53 -44.047159 0.0426 BFGS: 55 13:36:53 -44.047274 0.0431 BFGS: 56 13:36:53 -44.047412 0.0425 BFGS: 57 13:36:53 -44.047796 0.0391 BFGS: 58 13:36:53 -44.048438 0.0301 BFGS: 59 13:36:53 -44.049238 0.0191 BFGS: 60 13:36:53 -44.049651 0.0079 BFGS: 61 13:36:53 -44.049705 0.0023 BFGS: 62 13:36:53 -44.049710 0.0003 BFGS: 63 13:36:53 -44.049710 0.0000 BFGS: 64 13:36:53 -44.049710 0.0000 BFGS: 65 13:36:53 -44.049710 0.0000 BFGS: 66 13:36:53 -44.049710 0.0000 BFGS: 67 13:36:53 -44.049710 0.0000 Minimization converged after 67 steps. Maximum force component: 5.597752934216244e-09 eV/Angstrom Maximum stress component: 1.249245320889918e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.61130719 0.25 0.92223422] [0.88869281 0.75 0.42223422] [0.38869281 0.75 0.07776578] [0.11130719 0.25 0.57776578] [0.10889553 0.25 0.91242454] [0.39110447 0.75 0.41242454] [0.89110447 0.75 0.08757546] [0.60889553 0.25 0.58757546] [0.14176713 0.25 0.24169689] [0.35823287 0.75 0.74169689] [0.85823287 0.75 0.75830311] [0.64176713 0.25 0.25830311]] cellpar = Cell([[5.63828950567053, -1.9054754024575862e-35, 0.0], [6.739347966359688e-36, 3.937776540741909, 0.0], [0.0, 0.0, 8.459045026354792]]) forces = [[-1.13606225e-09 5.15703959e-31 -6.50247726e-11] [ 1.13606225e-09 3.88294746e-31 -6.50247726e-11] [ 1.13606225e-09 1.94147373e-31 6.50247726e-11] [-1.13606225e-09 -3.88294746e-31 6.50247726e-11] [-5.15162686e-10 -3.88294746e-31 -5.59775293e-09] [ 5.15162686e-10 2.91221059e-31 -5.59775293e-09] [ 5.15162686e-10 2.42684216e-31 5.59775293e-09] [-5.15162686e-10 -3.88294746e-31 5.59775293e-09] [-2.30165649e-09 -1.94147373e-31 7.57726487e-10] [ 2.30165649e-09 -4.85368432e-31 7.57726487e-10] [ 2.30165649e-09 -7.77851123e-45 -7.57726487e-10] [-2.30165649e-09 5.82442119e-31 -7.57726487e-10]] stress = [-1.24924532e-10 5.61296775e-11 -1.81580873e-12 0.00000000e+00 0.00000000e+00 8.88263882e-33] energy per atom = -3.6708091674783763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0