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_2016_AlCu__SM_566399258279_001 ==== 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 12:25:57 -66.544049 0.291086 BFGS: 1 12:25:57 -66.557453 0.288363 BFGS: 2 12:25:57 -66.632278 0.254302 BFGS: 3 12:25:57 -66.638605 0.248905 BFGS: 4 12:25:57 -66.678163 0.213490 BFGS: 5 12:25:58 -66.706487 0.180460 BFGS: 6 12:25:58 -66.721495 0.180271 BFGS: 7 12:25:58 -66.725985 0.173651 BFGS: 8 12:25:58 -66.733289 0.129677 BFGS: 9 12:25:58 -66.740077 0.129591 BFGS: 10 12:25:58 -66.745124 0.131202 BFGS: 11 12:25:58 -66.748016 0.128237 BFGS: 12 12:25:58 -66.751307 0.123902 BFGS: 13 12:25:58 -66.757051 0.152327 BFGS: 14 12:25:58 -66.765640 0.145752 BFGS: 15 12:25:58 -66.773028 0.112771 BFGS: 16 12:25:58 -66.776564 0.113925 BFGS: 17 12:25:58 -66.777819 0.113625 BFGS: 18 12:25:58 -66.779020 0.111940 BFGS: 19 12:25:58 -66.781155 0.106452 BFGS: 20 12:25:58 -66.783690 0.096589 BFGS: 21 12:25:58 -66.785767 0.085061 BFGS: 22 12:25:59 -66.787450 0.080413 BFGS: 23 12:25:59 -66.789330 0.076208 BFGS: 24 12:25:59 -66.792346 0.067629 BFGS: 25 12:25:59 -66.795655 0.058269 BFGS: 26 12:25:59 -66.797834 0.051205 BFGS: 27 12:25:59 -66.798482 0.046821 BFGS: 28 12:25:59 -66.798772 0.044558 BFGS: 29 12:25:59 -66.799235 0.041843 BFGS: 30 12:25:59 -66.799974 0.039288 BFGS: 31 12:25:59 -66.800811 0.044972 BFGS: 32 12:25:59 -66.801470 0.044218 BFGS: 33 12:25:59 -66.801992 0.038568 BFGS: 34 12:25:59 -66.802571 0.037178 BFGS: 35 12:25:59 -66.803233 0.039447 BFGS: 36 12:25:59 -66.803759 0.038142 BFGS: 37 12:25:59 -66.804056 0.037341 BFGS: 38 12:25:59 -66.804393 0.033493 BFGS: 39 12:25:59 -66.805079 0.041540 BFGS: 40 12:25:59 -66.806402 0.055387 BFGS: 41 12:26:00 -66.808288 0.061846 BFGS: 42 12:26:00 -66.809922 0.053890 BFGS: 43 12:26:00 -66.811078 0.030561 BFGS: 44 12:26:00 -66.811286 0.016656 BFGS: 45 12:26:00 -66.811351 0.014728 BFGS: 46 12:26:00 -66.811420 0.015486 BFGS: 47 12:26:00 -66.811532 0.013591 BFGS: 48 12:26:00 -66.811643 0.010511 BFGS: 49 12:26:00 -66.811701 0.009063 BFGS: 50 12:26:00 -66.811720 0.008457 BFGS: 51 12:26:00 -66.811735 0.008099 BFGS: 52 12:26:00 -66.811767 0.007825 BFGS: 53 12:26:00 -66.811819 0.007581 BFGS: 54 12:26:00 -66.811873 0.005775 BFGS: 55 12:26:00 -66.811899 0.005582 BFGS: 56 12:26:00 -66.811905 0.004777 BFGS: 57 12:26:00 -66.811906 0.004604 BFGS: 58 12:26:00 -66.811909 0.004561 BFGS: 59 12:26:00 -66.811915 0.004441 BFGS: 60 12:26:00 -66.811930 0.004123 BFGS: 61 12:26:00 -66.811960 0.004720 BFGS: 62 12:26:00 -66.811997 0.004418 BFGS: 63 12:26:00 -66.812021 0.002203 BFGS: 64 12:26:00 -66.812026 0.000464 BFGS: 65 12:26:01 -66.812027 0.000045 BFGS: 66 12:26:01 -66.812027 0.000004 BFGS: 67 12:26:01 -66.812027 0.000001 BFGS: 68 12:26:01 -66.812027 0.000000 BFGS: 69 12:26:01 -66.812027 0.000000 BFGS: 70 12:26:01 -66.812027 0.000000 Minimization converged after 70 steps. Maximum force component: 4.993508111139851e-09 eV/Angstrom Maximum stress component: 1.405444217572481e-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 0.00000000e+00] [3.10822099e-01 1.61592547e-34 6.48156451e-01] [6.89177901e-01 0.00000000e+00 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 0.00000000e+00 2.45369210e-01] [1.24431946e-01 5.00000000e-01 7.54630790e-01] [8.75568054e-01 5.00000000e-01 2.45369210e-01] [3.55541612e-16 1.78906034e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.81459384e-01 0.00000000e+00 2.23256439e-01] [1.85406164e-02 4.03981367e-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 0.00000000e+00 7.26917200e-02] [3.27408252e-01 3.46269743e-35 9.27308280e-01] [1.72591748e-01 5.00000000e-01 7.26917200e-02] [8.27408252e-01 5.00000000e-01 9.27308280e-01]] cellpar = Cell([[12.490498869323977, -8.090466338879578e-19, 0.2976030747784469], [-3.6964625718374527e-19, 4.171451558905495, 3.063732069786096e-19], [-8.256891815542266, 8.917884514068488e-19, 5.405236063827102]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.99350811e-09 4.57974338e-28 1.99224560e-09] [ 4.99350811e-09 -4.57974338e-28 -1.99224560e-09] [-4.99350811e-09 4.57974338e-28 1.99224560e-09] [ 4.99350811e-09 -4.57974338e-28 -1.99224560e-09] [ 5.67451392e-10 -3.55226281e-29 3.28682875e-11] [-5.67451392e-10 3.55226281e-29 -3.28682875e-11] [ 5.67451392e-10 -3.55226281e-29 3.28682875e-11] [-5.67451392e-10 3.55226281e-29 -3.28682875e-11] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.53282971e-09 -1.17654128e-28 -2.51736374e-10] [-1.53282971e-09 1.17654128e-28 2.51736374e-10] [ 1.53282971e-09 -1.17654128e-28 -2.51736374e-10] [-1.53282971e-09 1.17654128e-28 2.51736374e-10] [-6.55604104e-10 6.73696397e-29 3.75209233e-10] [ 6.55604104e-10 -6.73696397e-29 -3.75209233e-10] [-6.55604104e-10 6.73696397e-29 3.75209233e-10] [ 6.55604104e-10 -6.73696397e-29 -3.75209233e-10]] stress = [ 2.39129647e-11 -1.40544422e-10 -7.24586668e-11 3.12102052e-26 1.77640265e-11 3.11603914e-30] energy per atom = -3.3406013289867658 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0