element(s): ['Al', 'Cu'] AFLOW prototype label: AB_mC20_12_a2i_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.30561113 0. 0.64931574] [0.61701724 0. 0.73779099] [0. 0. 0.5 ] [0.98226788 0. 0.22468053] [0.66335433 0. 0.05396339]] spacegroup = 12 cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]] ========================================= Step Time Energy fmax BFGS: 0 16:08:05 -66.544049 0.2911 BFGS: 1 16:08:05 -66.557453 0.2884 BFGS: 2 16:08:05 -66.632278 0.2543 BFGS: 3 16:08:05 -66.638605 0.2489 BFGS: 4 16:08:05 -66.678163 0.2135 BFGS: 5 16:08:05 -66.706487 0.1805 BFGS: 6 16:08:05 -66.721495 0.1803 BFGS: 7 16:08:05 -66.725985 0.1737 BFGS: 8 16:08:05 -66.733289 0.1297 BFGS: 9 16:08:05 -66.740077 0.1296 BFGS: 10 16:08:05 -66.745124 0.1312 BFGS: 11 16:08:05 -66.748016 0.1282 BFGS: 12 16:08:05 -66.751307 0.1239 BFGS: 13 16:08:05 -66.757051 0.1523 BFGS: 14 16:08:05 -66.765640 0.1458 BFGS: 15 16:08:05 -66.773028 0.1128 BFGS: 16 16:08:05 -66.776564 0.1139 BFGS: 17 16:08:05 -66.777819 0.1136 BFGS: 18 16:08:05 -66.779020 0.1119 BFGS: 19 16:08:05 -66.781155 0.1065 BFGS: 20 16:08:06 -66.783690 0.0966 BFGS: 21 16:08:06 -66.785767 0.0851 BFGS: 22 16:08:06 -66.787450 0.0804 BFGS: 23 16:08:06 -66.789330 0.0762 BFGS: 24 16:08:06 -66.792346 0.0676 BFGS: 25 16:08:06 -66.795655 0.0583 BFGS: 26 16:08:06 -66.797834 0.0512 BFGS: 27 16:08:06 -66.798482 0.0468 BFGS: 28 16:08:06 -66.798772 0.0446 BFGS: 29 16:08:06 -66.799235 0.0418 BFGS: 30 16:08:06 -66.799974 0.0393 BFGS: 31 16:08:06 -66.800811 0.0450 BFGS: 32 16:08:06 -66.801470 0.0442 BFGS: 33 16:08:06 -66.801992 0.0386 BFGS: 34 16:08:06 -66.802571 0.0372 BFGS: 35 16:08:06 -66.803233 0.0394 BFGS: 36 16:08:06 -66.803759 0.0381 BFGS: 37 16:08:06 -66.804056 0.0373 BFGS: 38 16:08:06 -66.804393 0.0335 BFGS: 39 16:08:06 -66.805079 0.0415 BFGS: 40 16:08:06 -66.806402 0.0554 BFGS: 41 16:08:06 -66.808288 0.0618 BFGS: 42 16:08:06 -66.809922 0.0539 BFGS: 43 16:08:06 -66.811078 0.0306 BFGS: 44 16:08:06 -66.811286 0.0167 BFGS: 45 16:08:07 -66.811351 0.0147 BFGS: 46 16:08:07 -66.811420 0.0155 BFGS: 47 16:08:07 -66.811532 0.0136 BFGS: 48 16:08:07 -66.811643 0.0105 BFGS: 49 16:08:07 -66.811701 0.0091 BFGS: 50 16:08:07 -66.811720 0.0085 BFGS: 51 16:08:07 -66.811735 0.0081 BFGS: 52 16:08:07 -66.811767 0.0078 BFGS: 53 16:08:07 -66.811819 0.0076 BFGS: 54 16:08:07 -66.811873 0.0058 BFGS: 55 16:08:07 -66.811899 0.0056 BFGS: 56 16:08:07 -66.811905 0.0048 BFGS: 57 16:08:07 -66.811906 0.0046 BFGS: 58 16:08:07 -66.811909 0.0046 BFGS: 59 16:08:07 -66.811915 0.0044 BFGS: 60 16:08:07 -66.811930 0.0041 BFGS: 61 16:08:07 -66.811960 0.0047 BFGS: 62 16:08:07 -66.811997 0.0044 BFGS: 63 16:08:07 -66.812021 0.0022 BFGS: 64 16:08:07 -66.812026 0.0005 BFGS: 65 16:08:07 -66.812027 0.0000 BFGS: 66 16:08:07 -66.812027 0.0000 BFGS: 67 16:08:07 -66.812027 0.0000 BFGS: 68 16:08:07 -66.812027 0.0000 BFGS: 69 16:08:08 -66.812027 0.0000 BFGS: 70 16:08:08 -66.812027 0.0000 Minimization converged after 70 steps. Maximum force component: 4.993524974968714e-09 eV/Angstrom Maximum stress component: 1.4054398585279667e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 9.90922371e-18] [3.10822099e-01 9.23385981e-35 6.48156451e-01] [6.89177901e-01 3.69354392e-34 3.51843549e-01] [8.10822099e-01 5.00000000e-01 6.48156451e-01] [1.89177901e-01 5.00000000e-01 3.51843549e-01] [6.24431946e-01 1.10806318e-33 7.54630790e-01] [3.75568054e-01 1.38507897e-34 2.45369210e-01] [1.24431946e-01 5.00000000e-01 7.54630790e-01] [8.75568054e-01 5.00000000e-01 2.45369210e-01] [2.84433289e-16 9.23385981e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.81459384e-01 5.07862289e-34 2.23256439e-01] [1.85406164e-02 9.23385981e-34 7.76743561e-01] [4.81459384e-01 5.00000000e-01 2.23256439e-01] [5.18540616e-01 5.00000000e-01 7.76743561e-01] [6.72591748e-01 1.15423248e-35 7.26917200e-02] [3.27408252e-01 1.66209477e-33 9.27308280e-01] [1.72591748e-01 5.00000000e-01 7.26917200e-02] [8.27408252e-01 5.00000000e-01 9.27308280e-01]] cellpar = Cell([[12.490498869323972, -2.209318053581992e-18, 0.2976030747785641], [-8.513051616293815e-19, 4.1714515589054955, 3.759416100823029e-18], [-8.256891815542318, 6.431240580519492e-18, 5.405236063827023]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.99352497e-09 2.75659179e-27 1.99224327e-09] [ 4.99352497e-09 -2.75659179e-27 -1.99224327e-09] [-4.99352497e-09 2.75659179e-27 1.99224327e-09] [ 4.99352497e-09 -2.75659179e-27 -1.99224327e-09] [ 5.67468948e-10 -8.32149663e-29 3.28584914e-11] [-5.67468948e-10 8.32149663e-29 -3.28584914e-11] [ 5.67468948e-10 -8.32149663e-29 3.28584914e-11] [-5.67468948e-10 8.32149663e-29 -3.28584914e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.53282050e-09 -5.26899893e-28 -2.51732444e-10] [-1.53282050e-09 5.26899893e-28 2.51732444e-10] [ 1.53282050e-09 -5.26899893e-28 -2.51732444e-10] [-1.53282050e-09 5.26899893e-28 2.51732444e-10] [-6.55615774e-10 4.62773590e-28 3.75226376e-10] [ 6.55615774e-10 -4.62773590e-28 -3.75226376e-10] [-6.55615774e-10 4.62773590e-28 3.75226376e-10] [ 6.55615774e-10 -4.62773590e-28 -3.75226376e-10]] stress = [ 2.39128263e-11 -1.40543986e-10 -7.24589107e-11 7.08078578e-30 1.77640030e-11 7.17628508e-30] energy per atom = -3.340601328986768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0