element(s): ['Al', 'U'] AFLOW prototype label: A4B_oI20_74_aeh_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4357', '1.4448452', '3.1495593', '0.61439661', '0.38647055', '0.9610302', '0.19764694'] model name: Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'U'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.61439661] [0. 0.9610302 0.19764694] [0. 0.25 0.38647055]] spacegroup = 74 cell = [[4.4357, 0, 0], [0, 6.4089, 0], [0, 0, 13.9705]] ========================================= Step Time Energy fmax BFGS: 0 15:38:03 -78.114370 0.839303 BFGS: 1 15:38:03 -78.169076 0.832281 BFGS: 2 15:38:03 -78.293565 0.786337 BFGS: 3 15:38:03 -78.324886 0.721163 BFGS: 4 15:38:03 -78.359302 0.689777 BFGS: 5 15:38:03 -78.418281 0.627044 BFGS: 6 15:38:03 -78.467305 0.562134 BFGS: 7 15:38:03 -78.507151 0.494886 BFGS: 8 15:38:03 -78.538499 0.425226 BFGS: 9 15:38:03 -78.561766 0.353294 BFGS: 10 15:38:03 -78.577317 0.279493 BFGS: 11 15:38:03 -78.586043 0.242181 BFGS: 12 15:38:03 -78.590141 0.276297 BFGS: 13 15:38:03 -78.595765 0.297849 BFGS: 14 15:38:03 -78.605050 0.300415 BFGS: 15 15:38:03 -78.613067 0.268904 BFGS: 16 15:38:03 -78.620046 0.219140 BFGS: 17 15:38:03 -78.628192 0.179936 BFGS: 18 15:38:03 -78.637902 0.181090 BFGS: 19 15:38:03 -78.648053 0.150777 BFGS: 20 15:38:03 -78.657023 0.129985 BFGS: 21 15:38:03 -78.662812 0.139838 BFGS: 22 15:38:03 -78.665754 0.122850 BFGS: 23 15:38:04 -78.668178 0.095918 BFGS: 24 15:38:04 -78.673393 0.102057 BFGS: 25 15:38:04 -78.679686 0.104631 BFGS: 26 15:38:04 -78.685890 0.067483 BFGS: 27 15:38:04 -78.688080 0.027464 BFGS: 28 15:38:04 -78.688348 0.013426 BFGS: 29 15:38:04 -78.688378 0.012584 BFGS: 30 15:38:04 -78.688387 0.011130 BFGS: 31 15:38:04 -78.688394 0.009679 BFGS: 32 15:38:04 -78.688400 0.008643 BFGS: 33 15:38:04 -78.688409 0.007485 BFGS: 34 15:38:04 -78.688428 0.007035 BFGS: 35 15:38:04 -78.688460 0.007654 BFGS: 36 15:38:04 -78.688496 0.005681 BFGS: 37 15:38:04 -78.688515 0.002116 BFGS: 38 15:38:04 -78.688519 0.000381 BFGS: 39 15:38:04 -78.688519 0.000037 BFGS: 40 15:38:04 -78.688519 0.000007 BFGS: 41 15:38:04 -78.688519 0.000001 BFGS: 42 15:38:04 -78.688519 0.000000 BFGS: 43 15:38:04 -78.688519 0.000000 BFGS: 44 15:38:04 -78.688519 0.000000 Minimization converged after 44 steps. Maximum force component: 3.2058818362577096e-09 eV/Angstrom Maximum stress component: 8.82955968983098e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'U', 'U', 'U', 'U'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.45314817e-52 5.00000000e-01 1.22453632e-81] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.17549435e-36 2.50000000e-01 6.20315769e-01] [8.47090617e-37 7.50000000e-01 3.79684231e-01] [5.00000000e-01 7.50000000e-01 1.20315769e-01] [5.00000000e-01 2.50000000e-01 8.79684231e-01] [0.00000000e+00 9.70455369e-01 1.96908691e-01] [2.39879948e-36 5.29544631e-01 1.96908691e-01] [9.76809690e-37 4.70455369e-01 8.03091309e-01] [0.00000000e+00 2.95446306e-02 8.03091309e-01] [5.00000000e-01 4.70455369e-01 6.96908691e-01] [5.00000000e-01 2.95446306e-02 6.96908691e-01] [5.00000000e-01 9.70455369e-01 3.03091309e-01] [5.00000000e-01 5.29544631e-01 3.03091309e-01] [0.00000000e+00 2.50000000e-01 3.94972245e-01] [0.00000000e+00 7.50000000e-01 6.05027755e-01] [5.00000000e-01 7.50000000e-01 8.94972245e-01] [5.00000000e-01 2.50000000e-01 1.05027755e-01]] cellpar = Cell([[4.501475036673678, 1.6340851366104054e-36, -9.109985154785055e-100], [-4.601847388355979e-36, 6.1089889346349535, -4.572556763173468e-65], [-2.6659898163924952e-114, 7.336065369985542e-63, 13.774615240391057]]) forces = [[ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [-6.01019457e-124 1.65383903e-072 3.10534261e-009] [ 6.01019457e-124 -1.65383903e-072 -3.10534261e-009] [-6.01019457e-124 1.65383903e-072 3.10534261e-009] [ 6.01019457e-124 -1.65383903e-072 -3.10534261e-009] [ 6.23059148e-046 -8.27115964e-010 3.00351612e-009] [-6.23059148e-046 8.27115964e-010 3.00351612e-009] [ 6.23059148e-046 -8.27115964e-010 -3.00351612e-009] [-6.23059148e-046 8.27115964e-010 -3.00351612e-009] [ 6.23059148e-046 -8.27115964e-010 3.00351612e-009] [-6.23059148e-046 8.27115964e-010 3.00351612e-009] [ 6.23059148e-046 -8.27115964e-010 -3.00351612e-009] [-6.23059148e-046 8.27115964e-010 -3.00351612e-009] [-9.07554374e-067 1.20478564e-030 -3.20588184e-009] [ 9.07554374e-067 -1.20478564e-030 3.20588184e-009] [ 1.36133156e-066 -1.80717845e-030 -3.20588184e-009] [-1.36133156e-066 1.80717845e-030 3.20588184e-009]] stress = [-8.82857008e-011 -6.78296246e-011 -8.82955969e-011 -2.70544554e-073 -1.46990909e-110 2.75998524e-047] energy per atom = -3.934425946780627 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0