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 11:29:43 -66.544049 0.291086 BFGS: 1 11:29:44 -66.557453 0.288363 BFGS: 2 11:29:44 -66.632278 0.254302 BFGS: 3 11:29:45 -66.638605 0.248905 BFGS: 4 11:29:45 -66.678163 0.213490 BFGS: 5 11:29:46 -66.706487 0.180460 BFGS: 6 11:29:46 -66.721495 0.180271 BFGS: 7 11:29:47 -66.725985 0.173651 BFGS: 8 11:29:48 -66.733289 0.129677 BFGS: 9 11:29:48 -66.740077 0.129591 BFGS: 10 11:29:48 -66.745124 0.131202 BFGS: 11 11:29:49 -66.748016 0.128237 BFGS: 12 11:29:49 -66.751307 0.123902 BFGS: 13 11:29:49 -66.757051 0.152327 BFGS: 14 11:29:50 -66.765640 0.145752 BFGS: 15 11:29:50 -66.773028 0.112771 BFGS: 16 11:29:50 -66.776564 0.113925 BFGS: 17 11:29:51 -66.777819 0.113625 BFGS: 18 11:29:51 -66.779020 0.111940 BFGS: 19 11:29:52 -66.781155 0.106452 BFGS: 20 11:29:52 -66.783690 0.096589 BFGS: 21 11:29:52 -66.785767 0.085061 BFGS: 22 11:29:53 -66.787450 0.080413 BFGS: 23 11:29:53 -66.789330 0.076208 BFGS: 24 11:29:53 -66.792346 0.067629 BFGS: 25 11:29:54 -66.795655 0.058269 BFGS: 26 11:29:55 -66.797834 0.051205 BFGS: 27 11:29:55 -66.798482 0.046821 BFGS: 28 11:29:55 -66.798772 0.044558 BFGS: 29 11:29:56 -66.799235 0.041843 BFGS: 30 11:29:56 -66.799974 0.039288 BFGS: 31 11:29:56 -66.800811 0.044972 BFGS: 32 11:29:56 -66.801470 0.044218 BFGS: 33 11:29:57 -66.801992 0.038568 BFGS: 34 11:29:57 -66.802571 0.037178 BFGS: 35 11:29:57 -66.803233 0.039447 BFGS: 36 11:29:58 -66.803759 0.038142 BFGS: 37 11:29:58 -66.804056 0.037341 BFGS: 38 11:29:58 -66.804393 0.033493 BFGS: 39 11:29:59 -66.805079 0.041540 BFGS: 40 11:29:59 -66.806402 0.055387 BFGS: 41 11:29:59 -66.808288 0.061846 BFGS: 42 11:30:00 -66.809922 0.053890 BFGS: 43 11:30:00 -66.811078 0.030561 BFGS: 44 11:30:00 -66.811286 0.016656 BFGS: 45 11:30:01 -66.811351 0.014728 BFGS: 46 11:30:01 -66.811420 0.015486 BFGS: 47 11:30:01 -66.811532 0.013591 BFGS: 48 11:30:02 -66.811643 0.010511 BFGS: 49 11:30:02 -66.811701 0.009063 BFGS: 50 11:30:03 -66.811720 0.008457 BFGS: 51 11:30:03 -66.811735 0.008099 BFGS: 52 11:30:03 -66.811767 0.007825 BFGS: 53 11:30:04 -66.811819 0.007581 BFGS: 54 11:30:04 -66.811873 0.005775 BFGS: 55 11:30:04 -66.811899 0.005582 BFGS: 56 11:30:05 -66.811905 0.004777 BFGS: 57 11:30:05 -66.811906 0.004604 BFGS: 58 11:30:05 -66.811909 0.004561 BFGS: 59 11:30:05 -66.811915 0.004441 BFGS: 60 11:30:05 -66.811930 0.004123 BFGS: 61 11:30:05 -66.811960 0.004720 BFGS: 62 11:30:05 -66.811997 0.004418 BFGS: 63 11:30:05 -66.812021 0.002203 BFGS: 64 11:30:05 -66.812026 0.000464 BFGS: 65 11:30:05 -66.812027 0.000045 BFGS: 66 11:30:06 -66.812027 0.000004 BFGS: 67 11:30:06 -66.812027 0.000001 BFGS: 68 11:30:06 -66.812027 0.000000 BFGS: 69 11:30:06 -66.812027 0.000000 BFGS: 70 11:30:06 -66.812027 0.000000 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