element(s): ['Al', 'Sm'] AFLOW prototype label: AB_oP16_57_cd_2d Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9065', '2.0020317', '0.96588504', '0.92349194', '0.3432795', '0.8975176', '0.84347164', '0.98911595', '0.596241', '0.66495928'] model name: EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Sm', 'Sm'] representative atom coordinates = [[0.92349194 0.25 0. ] [0.3432795 0.8975176 0.25 ] [0.84347164 0.98911595 0.25 ] [0.596241 0.66495928 0.25 ]] spacegroup = 57 cell = [[5.9065, 0, 0], [0, 11.825, 0], [0, 0, 5.705]] ========================================= Step Time Energy fmax BFGS: 0 11:00:46 -74.787729 0.469697 BFGS: 1 11:00:46 -74.818018 0.425960 BFGS: 2 11:00:46 -74.933108 0.214441 BFGS: 3 11:00:46 -74.938375 0.205801 BFGS: 4 11:00:46 -74.951565 0.178676 BFGS: 5 11:00:46 -74.968156 0.153736 BFGS: 6 11:00:46 -74.980589 0.151007 BFGS: 7 11:00:46 -74.985572 0.120259 BFGS: 8 11:00:46 -74.988372 0.111353 BFGS: 9 11:00:47 -74.992550 0.126661 BFGS: 10 11:00:47 -74.998202 0.113764 BFGS: 11 11:00:47 -75.002800 0.071744 BFGS: 12 11:00:47 -75.005099 0.077710 BFGS: 13 11:00:47 -75.006562 0.073711 BFGS: 14 11:00:47 -75.008275 0.060763 BFGS: 15 11:00:47 -75.010047 0.042331 BFGS: 16 11:00:47 -75.011007 0.037378 BFGS: 17 11:00:47 -75.011271 0.035809 BFGS: 18 11:00:47 -75.011378 0.034599 BFGS: 19 11:00:47 -75.011544 0.031592 BFGS: 20 11:00:47 -75.011779 0.025613 BFGS: 21 11:00:47 -75.012000 0.021848 BFGS: 22 11:00:47 -75.012129 0.019022 BFGS: 23 11:00:47 -75.012211 0.015101 BFGS: 24 11:00:47 -75.012298 0.014311 BFGS: 25 11:00:47 -75.012385 0.011162 BFGS: 26 11:00:47 -75.012436 0.009164 BFGS: 27 11:00:47 -75.012459 0.008615 BFGS: 28 11:00:47 -75.012477 0.007912 BFGS: 29 11:00:47 -75.012509 0.007102 BFGS: 30 11:00:47 -75.012550 0.006518 BFGS: 31 11:00:47 -75.012579 0.004944 BFGS: 32 11:00:47 -75.012588 0.004377 BFGS: 33 11:00:47 -75.012590 0.004112 BFGS: 34 11:00:47 -75.012592 0.003747 BFGS: 35 11:00:47 -75.012596 0.003130 BFGS: 36 11:00:47 -75.012603 0.003032 BFGS: 37 11:00:47 -75.012608 0.001818 BFGS: 38 11:00:47 -75.012610 0.001498 BFGS: 39 11:00:47 -75.012611 0.001367 BFGS: 40 11:00:47 -75.012611 0.001204 BFGS: 41 11:00:47 -75.012611 0.000958 BFGS: 42 11:00:47 -75.012612 0.000738 BFGS: 43 11:00:47 -75.012612 0.000550 BFGS: 44 11:00:47 -75.012612 0.000597 BFGS: 45 11:00:47 -75.012612 0.000510 BFGS: 46 11:00:47 -75.012612 0.000460 BFGS: 47 11:00:47 -75.012612 0.000381 BFGS: 48 11:00:47 -75.012612 0.000314 BFGS: 49 11:00:47 -75.012613 0.000341 BFGS: 50 11:00:47 -75.012613 0.000248 BFGS: 51 11:00:47 -75.012613 0.000089 BFGS: 52 11:00:47 -75.012613 0.000024 BFGS: 53 11:00:47 -75.012613 0.000002 BFGS: 54 11:00:47 -75.012613 0.000000 BFGS: 55 11:00:47 -75.012613 0.000000 Minimization converged after 55 steps. Maximum force component: 2.939898318528698e-09 eV/Angstrom Maximum stress component: 1.9301262761445425e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[9.10098126e-01 2.50000000e-01 0.00000000e+00] [8.99018743e-02 7.50000000e-01 5.00000000e-01] [8.99018743e-02 7.50000000e-01 1.09395017e-36] [9.10098126e-01 2.50000000e-01 5.00000000e-01] [3.46469445e-01 9.01841531e-01 2.50000000e-01] [6.53530555e-01 9.81584686e-02 7.50000000e-01] [6.53530555e-01 4.01841531e-01 2.50000000e-01] [3.46469445e-01 5.98158469e-01 7.50000000e-01] [8.32448415e-01 9.86548853e-01 2.50000000e-01] [1.67551585e-01 1.34511474e-02 7.50000000e-01] [1.67551585e-01 4.86548853e-01 2.50000000e-01] [8.32448415e-01 5.13451147e-01 7.50000000e-01] [6.17324060e-01 6.66975306e-01 2.50000000e-01] [3.82675940e-01 3.33024694e-01 7.50000000e-01] [3.82675940e-01 1.66975306e-01 2.50000000e-01] [6.17324060e-01 8.33024694e-01 7.50000000e-01]] cellpar = Cell([[5.950581397222727, -1.9299999334787338e-36, 0.0], [4.15062999586831e-36, 11.647932308981684, 0.0], [0.0, 0.0, 5.757528299468042]]) forces = [[ 1.21127638e-09 -1.43571850e-31 -2.83868062e-31] [-1.21127638e-09 8.07591658e-32 -1.41934031e-31] [-1.21127638e-09 7.17859252e-32 0.00000000e+00] [ 1.21127638e-09 -3.92863013e-46 -3.90318585e-31] [ 7.63537474e-10 2.75461655e-09 0.00000000e+00] [-7.63537474e-10 -2.75461655e-09 0.00000000e+00] [-7.63537474e-10 2.75461655e-09 0.00000000e+00] [ 7.63537474e-10 -2.75461655e-09 0.00000000e+00] [ 1.68741577e-09 -2.93989832e-09 0.00000000e+00] [-1.68741577e-09 2.93989832e-09 0.00000000e+00] [-1.68741577e-09 -2.93989832e-09 0.00000000e+00] [ 1.68741577e-09 2.93989832e-09 0.00000000e+00] [ 1.83886093e-09 -7.47174138e-10 2.83868062e-31] [-1.83886093e-09 7.47174138e-10 -2.83868062e-31] [-1.83886093e-09 -7.47174138e-10 0.00000000e+00] [ 1.83886093e-09 7.47174138e-10 0.00000000e+00]] stress = [1.39199508e-10 1.93012628e-10 1.28727761e-10 0.00000000e+00 0.00000000e+00 2.84532712e-33] energy per atom = -4.68828829083699 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0