element(s): ['Al', 'Ni'] AFLOW prototype label: A3B_oP16_62_cd_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5475', '1.1260023', '0.73505918', '0.0069209499', '0.41270791', '0.36993921', '0.5595401', '0.8282189', '0.94590002', '0.13714974'] model name: MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0.00692095 0.25 0.41270791] [0.8282189 0.94590002 0.13714974] [0.36993921 0.25 0.5595401 ]] spacegroup = 62 cell = [[6.5475, 0, 0], [0, 7.3725, 0], [0, 0, 4.8128]] ========================================= Step Time Energy fmax BFGS: 0 03:32:08 -61.696542 0.5528 BFGS: 1 03:32:08 -61.729712 0.5065 BFGS: 2 03:32:08 -61.879521 0.2836 BFGS: 3 03:32:08 -61.952428 0.4027 BFGS: 4 03:32:08 -61.990022 0.4276 BFGS: 5 03:32:08 -62.064250 0.3547 BFGS: 6 03:32:08 -62.119047 0.3267 BFGS: 7 03:32:08 -62.143641 0.2315 BFGS: 8 03:32:08 -62.153745 0.1202 BFGS: 9 03:32:08 -62.157139 0.1186 BFGS: 10 03:32:08 -62.162136 0.0930 BFGS: 11 03:32:08 -62.164368 0.0955 BFGS: 12 03:32:08 -62.165323 0.0953 BFGS: 13 03:32:08 -62.166231 0.0915 BFGS: 14 03:32:08 -62.168273 0.0767 BFGS: 15 03:32:08 -62.171250 0.0807 BFGS: 16 03:32:08 -62.174049 0.0728 BFGS: 17 03:32:08 -62.175259 0.0805 BFGS: 18 03:32:08 -62.175644 0.0767 BFGS: 19 03:32:08 -62.175985 0.0719 BFGS: 20 03:32:08 -62.176755 0.0640 BFGS: 21 03:32:08 -62.178129 0.0551 BFGS: 22 03:32:08 -62.180220 0.0737 BFGS: 23 03:32:08 -62.182581 0.0821 BFGS: 24 03:32:08 -62.184403 0.0878 BFGS: 25 03:32:08 -62.186365 0.0774 BFGS: 26 03:32:08 -62.188011 0.0616 BFGS: 27 03:32:08 -62.189506 0.0656 BFGS: 28 03:32:08 -62.190530 0.0598 BFGS: 29 03:32:08 -62.191336 0.0479 BFGS: 30 03:32:08 -62.192131 0.0345 BFGS: 31 03:32:08 -62.192722 0.0365 BFGS: 32 03:32:08 -62.193013 0.0383 BFGS: 33 03:32:08 -62.193189 0.0391 BFGS: 34 03:32:08 -62.193465 0.0401 BFGS: 35 03:32:08 -62.194065 0.0421 BFGS: 36 03:32:08 -62.195138 0.0457 BFGS: 37 03:32:08 -62.196438 0.0501 BFGS: 38 03:32:08 -62.197388 0.0535 BFGS: 39 03:32:08 -62.197780 0.0547 BFGS: 40 03:32:08 -62.198016 0.0541 BFGS: 41 03:32:08 -62.198573 0.0503 BFGS: 42 03:32:08 -62.199643 0.0438 BFGS: 43 03:32:08 -62.201048 0.0448 BFGS: 44 03:32:08 -62.202165 0.0265 BFGS: 45 03:32:08 -62.202614 0.0060 BFGS: 46 03:32:08 -62.202644 0.0034 BFGS: 47 03:32:08 -62.202646 0.0034 BFGS: 48 03:32:08 -62.202646 0.0034 BFGS: 49 03:32:08 -62.202648 0.0034 BFGS: 50 03:32:08 -62.202657 0.0031 BFGS: 51 03:32:08 -62.202670 0.0032 BFGS: 52 03:32:08 -62.202686 0.0031 BFGS: 53 03:32:08 -62.202694 0.0015 BFGS: 54 03:32:08 -62.202695 0.0003 BFGS: 55 03:32:08 -62.202695 0.0000 BFGS: 56 03:32:08 -62.202695 0.0000 BFGS: 57 03:32:08 -62.202695 0.0000 BFGS: 58 03:32:08 -62.202695 0.0000 Minimization converged after 58 steps. Maximum force component: 7.257569287840056e-09 eV/Angstrom Maximum stress component: 3.646154595216518e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.035592 0.25 0.4066845 ] [0.464408 0.75 0.9066845 ] [0.964408 0.75 0.5933155 ] [0.535592 0.25 0.0933155 ] [0.8177211 0.94511189 0.10869978] [0.6822789 0.05488811 0.60869978] [0.1822789 0.44511189 0.89130022] [0.3177211 0.55488811 0.39130022] [0.1822789 0.05488811 0.89130022] [0.3177211 0.94511189 0.39130022] [0.8177211 0.55488811 0.10869978] [0.6822789 0.44511189 0.60869978] [0.39107051 0.25 0.58965696] [0.10892949 0.75 0.08965696] [0.60892949 0.75 0.41034304] [0.89107051 0.25 0.91034304]] cellpar = Cell([[6.771790498157226, -2.398178849250241e-36, 0.0], [3.916879552494875e-36, 7.446174183996527, 0.0], [0.0, 0.0, 4.7014636033664985]]) forces = [[ 2.33113442e-09 -8.25553781e-46 -7.25756929e-09] [-2.33113442e-09 8.25553781e-46 -7.25756929e-09] [-2.33113442e-09 7.34249463e-31 7.25756929e-09] [ 2.33113442e-09 -1.46849893e-30 7.25756929e-09] [-3.53546490e-09 -3.89038788e-09 4.82791812e-09] [ 3.53546490e-09 3.89038788e-09 4.82791812e-09] [ 3.53546490e-09 -3.89038788e-09 -4.82791812e-09] [-3.53546490e-09 3.89038788e-09 -4.82791812e-09] [ 3.53546490e-09 3.89038788e-09 -4.82791812e-09] [-3.53546490e-09 -3.89038788e-09 -4.82791812e-09] [-3.53546490e-09 3.89038788e-09 4.82791812e-09] [ 3.53546490e-09 -3.89038788e-09 4.82791812e-09] [-1.44083126e-09 1.46849893e-30 -4.26477891e-09] [ 1.44083126e-09 -1.46849893e-30 -4.26477891e-09] [ 1.44083126e-09 -5.10259591e-46 4.26477891e-09] [-1.44083126e-09 5.10259591e-46 4.26477891e-09]] stress = [-1.24920079e-10 -3.29356606e-10 3.64615460e-10 0.00000000e+00 0.00000000e+00 7.82228676e-33] energy per atom = -3.887668457673501 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0