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 13:23:20 -66.544049 0.291086 BFGS: 1 13:23:20 -66.557453 0.288363 BFGS: 2 13:23:21 -66.632278 0.254302 BFGS: 3 13:23:22 -66.638605 0.248905 BFGS: 4 13:23:23 -66.678163 0.213490 BFGS: 5 13:23:24 -66.706487 0.180460 BFGS: 6 13:23:24 -66.721495 0.180271 BFGS: 7 13:23:25 -66.725985 0.173651 BFGS: 8 13:23:26 -66.733289 0.129677 BFGS: 9 13:23:26 -66.740077 0.129591 BFGS: 10 13:23:27 -66.745124 0.131202 BFGS: 11 13:23:27 -66.748016 0.128237 BFGS: 12 13:23:28 -66.751307 0.123902 BFGS: 13 13:23:28 -66.757051 0.152327 BFGS: 14 13:23:28 -66.765640 0.145752 BFGS: 15 13:23:29 -66.773028 0.112771 BFGS: 16 13:23:29 -66.776564 0.113925 BFGS: 17 13:23:30 -66.777819 0.113625 BFGS: 18 13:23:30 -66.779020 0.111940 BFGS: 19 13:23:30 -66.781155 0.106452 BFGS: 20 13:23:31 -66.783690 0.096589 BFGS: 21 13:23:31 -66.785767 0.085061 BFGS: 22 13:23:31 -66.787450 0.080413 BFGS: 23 13:23:32 -66.789330 0.076208 BFGS: 24 13:23:32 -66.792346 0.067629 BFGS: 25 13:23:33 -66.795655 0.058269 BFGS: 26 13:23:33 -66.797834 0.051205 BFGS: 27 13:23:34 -66.798482 0.046821 BFGS: 28 13:23:34 -66.798772 0.044558 BFGS: 29 13:23:34 -66.799235 0.041843 BFGS: 30 13:23:35 -66.799974 0.039288 BFGS: 31 13:23:35 -66.800811 0.044972 BFGS: 32 13:23:36 -66.801470 0.044218 BFGS: 33 13:23:37 -66.801992 0.038568 BFGS: 34 13:23:37 -66.802571 0.037178 BFGS: 35 13:23:38 -66.803233 0.039447 BFGS: 36 13:23:38 -66.803759 0.038142 BFGS: 37 13:23:39 -66.804056 0.037341 BFGS: 38 13:23:39 -66.804393 0.033493 BFGS: 39 13:23:40 -66.805079 0.041540 BFGS: 40 13:23:41 -66.806402 0.055387 BFGS: 41 13:23:41 -66.808288 0.061846 BFGS: 42 13:23:42 -66.809922 0.053890 BFGS: 43 13:23:43 -66.811078 0.030561 BFGS: 44 13:23:43 -66.811286 0.016656 BFGS: 45 13:23:43 -66.811351 0.014728 BFGS: 46 13:23:44 -66.811420 0.015486 BFGS: 47 13:23:44 -66.811532 0.013591 BFGS: 48 13:23:45 -66.811643 0.010511 BFGS: 49 13:23:46 -66.811701 0.009063 BFGS: 50 13:23:46 -66.811720 0.008457 BFGS: 51 13:23:47 -66.811735 0.008099 BFGS: 52 13:23:47 -66.811767 0.007825 BFGS: 53 13:23:48 -66.811819 0.007581 BFGS: 54 13:23:48 -66.811873 0.005775 BFGS: 55 13:23:49 -66.811899 0.005582 BFGS: 56 13:23:49 -66.811905 0.004777 BFGS: 57 13:23:50 -66.811906 0.004604 BFGS: 58 13:23:51 -66.811909 0.004561 BFGS: 59 13:23:51 -66.811915 0.004441 BFGS: 60 13:23:52 -66.811930 0.004123 BFGS: 61 13:23:52 -66.811960 0.004720 BFGS: 62 13:23:53 -66.811997 0.004418 BFGS: 63 13:23:53 -66.812021 0.002203 BFGS: 64 13:23:54 -66.812026 0.000464 BFGS: 65 13:23:54 -66.812027 0.000045 BFGS: 66 13:23:55 -66.812027 0.000004 BFGS: 67 13:23:55 -66.812027 0.000001 BFGS: 68 13:23:56 -66.812027 0.000000 BFGS: 69 13:23:56 -66.812027 0.000000 BFGS: 70 13:23:56 -66.812027 0.000000 Minimization converged after 70 steps. Maximum force component: 4.993542301327585e-09 eV/Angstrom Maximum stress component: 1.405443023219676e-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 1.48638356e-17] [3.10822099e-01 0.00000000e+00 6.48156451e-01] [6.89177901e-01 4.15523691e-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 0.00000000e+00 7.54630790e-01] [3.75568054e-01 3.00100444e-34 2.45369210e-01] [1.24431946e-01 5.00000000e-01 7.54630790e-01] [8.75568054e-01 5.00000000e-01 2.45369210e-01] [1.42216645e-16 2.77015794e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.81459384e-01 6.92539486e-34 2.23256439e-01] [1.85406164e-02 8.31047383e-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 2.25075333e-34 7.26917200e-02] [3.27408252e-01 4.61692990e-34 9.27308280e-01] [1.72591748e-01 5.00000000e-01 7.26917200e-02] [8.27408252e-01 5.00000000e-01 9.27308280e-01]] cellpar = Cell([[12.490498869323963, 5.174472738958724e-18, 0.29760307477890596], [1.8683892203036893e-18, 4.171451558905495, 1.951822476168342e-18], [-8.256891815542462, -7.181646451009888e-19, 5.405236063826796]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.99354230e-09 -1.05021749e-27 1.99224339e-09] [ 4.99354230e-09 1.05021588e-27 -1.99224339e-09] [-4.99354230e-09 -1.05021588e-27 1.99224339e-09] [ 4.99354230e-09 1.05021588e-27 -1.99224339e-09] [ 5.67491603e-10 2.44420672e-28 3.28500612e-11] [-5.67491603e-10 -2.44420672e-28 -3.28500612e-11] [ 5.67491603e-10 2.44420672e-28 3.28500612e-11] [-5.67491603e-10 -2.44423886e-28 -3.28500612e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.53280642e-09 4.95951059e-28 -2.51733803e-10] [-1.53280642e-09 -4.95943026e-28 2.51733803e-10] [ 1.53280642e-09 4.95949453e-28 -2.51733803e-10] [-1.53280642e-09 -4.95943026e-28 2.51733803e-10] [-6.55631107e-10 -8.30552642e-29 3.75241159e-10] [ 6.55631107e-10 8.30544608e-29 -3.75241159e-10] [-6.55631107e-10 -8.30544608e-29 3.75241159e-10] [ 6.55631107e-10 8.30528540e-29 -3.75241159e-10]] stress = [ 2.39120513e-11 -1.40544302e-10 -7.24593532e-11 -1.55406126e-29 1.77643070e-11 -1.57496977e-29] 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