element(s): ['C', 'Fe'] AFLOW prototype label: AB4_mP10_11_e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9852', '0.4089933', '0.87735498', '102.649', '0.73977627', '0.13501917', '0.19064933', '0.12620311', '0.47972681', '0.8350018', '0.081032821', '0.67902396', '0.66972022', '0.5039733'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.86498083 0.25 0.73977627] [0.87379689 0.25 0.19064933] [0.1649982 0.25 0.47972681] [0.32097604 0.25 0.08103282] [0.4960267 0.25 0.66972022]] spacegroup = 11 cell = [[6.1285, 0, 0], [0, 2.8569, 0], [1.5296035650829, 0, 6.8156681237928]] ========================================= Step Time Energy fmax BFGS: 0 14:31:25 -42.527858 4.3221 BFGS: 1 14:31:25 -43.265596 3.9229 BFGS: 2 14:31:25 -43.758423 3.4857 BFGS: 3 14:31:25 -44.117440 3.1296 BFGS: 4 14:31:25 -44.414615 2.8444 BFGS: 5 14:31:25 -44.678978 2.6081 BFGS: 6 14:31:25 -44.922453 2.4042 BFGS: 7 14:31:25 -45.150015 2.2217 BFGS: 8 14:31:25 -45.363598 2.0540 BFGS: 9 14:31:25 -45.563687 1.8971 BFGS: 10 14:31:26 -45.750084 1.7479 BFGS: 11 14:31:26 -45.922379 1.6043 BFGS: 12 14:31:26 -46.080187 1.4642 BFGS: 13 14:31:26 -46.223244 1.3298 BFGS: 14 14:31:26 -46.350354 1.2223 BFGS: 15 14:31:26 -46.461285 1.1476 BFGS: 16 14:31:26 -46.562672 1.0489 BFGS: 17 14:31:26 -46.653046 1.0002 BFGS: 18 14:31:26 -46.731200 0.9391 BFGS: 19 14:31:26 -46.798424 0.8509 BFGS: 20 14:31:26 -46.856561 0.7401 BFGS: 21 14:31:26 -46.907999 0.6033 BFGS: 22 14:31:26 -46.955276 0.5764 BFGS: 23 14:31:26 -47.000880 0.6242 BFGS: 24 14:31:26 -47.046808 0.6310 BFGS: 25 14:31:26 -47.091879 0.5593 BFGS: 26 14:31:26 -47.116957 0.4506 BFGS: 27 14:31:26 -47.138915 0.3157 BFGS: 28 14:31:26 -47.147062 0.2353 BFGS: 29 14:31:26 -47.157400 0.2734 BFGS: 30 14:31:26 -47.170066 0.3401 BFGS: 31 14:31:26 -47.185342 0.3353 BFGS: 32 14:31:26 -47.196768 0.2979 BFGS: 33 14:31:26 -47.205588 0.2521 BFGS: 34 14:31:26 -47.211566 0.1703 BFGS: 35 14:31:26 -47.215665 0.1581 BFGS: 36 14:31:26 -47.219585 0.1526 BFGS: 37 14:31:26 -47.223785 0.1491 BFGS: 38 14:31:26 -47.227866 0.1192 BFGS: 39 14:31:26 -47.230669 0.0952 BFGS: 40 14:31:26 -47.232064 0.0873 BFGS: 41 14:31:26 -47.232808 0.0512 BFGS: 42 14:31:26 -47.233317 0.0428 BFGS: 43 14:31:26 -47.233567 0.0360 BFGS: 44 14:31:26 -47.233657 0.0270 BFGS: 45 14:31:26 -47.233708 0.0195 BFGS: 46 14:31:26 -47.233763 0.0175 BFGS: 47 14:31:26 -47.233811 0.0149 BFGS: 48 14:31:26 -47.233846 0.0137 BFGS: 49 14:31:26 -47.233876 0.0125 BFGS: 50 14:31:26 -47.233906 0.0137 BFGS: 51 14:31:26 -47.233928 0.0095 BFGS: 52 14:31:26 -47.233936 0.0054 BFGS: 53 14:31:26 -47.233938 0.0030 BFGS: 54 14:31:26 -47.233939 0.0015 BFGS: 55 14:31:26 -47.233939 0.0010 BFGS: 56 14:31:26 -47.233940 0.0008 BFGS: 57 14:31:26 -47.233940 0.0008 BFGS: 58 14:31:26 -47.233940 0.0007 BFGS: 59 14:31:26 -47.233940 0.0004 BFGS: 60 14:31:26 -47.233940 0.0002 BFGS: 61 14:31:26 -47.233940 0.0002 BFGS: 62 14:31:26 -47.233940 0.0001 BFGS: 63 14:31:26 -47.233940 0.0000 BFGS: 64 14:31:26 -47.233940 0.0000 BFGS: 65 14:31:26 -47.233940 0.0000 BFGS: 66 14:31:26 -47.233940 0.0000 BFGS: 67 14:31:26 -47.233940 0.0000 BFGS: 68 14:31:26 -47.233940 0.0000 BFGS: 69 14:31:26 -47.233940 0.0000 BFGS: 70 14:31:26 -47.233940 0.0000 BFGS: 71 14:31:26 -47.233940 0.0000 BFGS: 72 14:31:26 -47.233940 0.0000 BFGS: 73 14:31:26 -47.233940 0.0000 BFGS: 74 14:31:26 -47.233940 0.0000 Minimization converged after 74 steps. Maximum force component: 5.462069707553448e-09 eV/Angstrom Maximum stress component: 1.6518275648220538e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.86437844 0.25 0.73823417] [0.13562156 0.75 0.26176583] [0.86410885 0.25 0.18765445] [0.13589115 0.75 0.81234555] [0.16828559 0.25 0.49242934] [0.83171441 0.75 0.50757066] [0.34356929 0.25 0.08389416] [0.65643071 0.75 0.91610584] [0.50646582 0.25 0.6583091 ] [0.49353418 0.75 0.3416909 ]] cellpar = Cell([[5.545835745898619, 9.82215249554947e-18, -0.045617201342468265], [5.2039204874167785e-18, 2.8443473982618053, 5.226557991124216e-19], [1.3340389711244285, 2.4587065979392243e-18, 5.930780135062607]]) forces = [[ 1.37601397e-09 2.45848165e-27 1.31570486e-09] [-1.37601397e-09 -2.45844660e-27 -1.31570486e-09] [-1.44227581e-10 -2.22830175e-28 2.02797660e-09] [ 1.44227581e-10 2.22830175e-28 -2.02797660e-09] [-5.46206971e-09 -9.64192870e-27 2.01709718e-09] [ 5.46206971e-09 9.64192870e-27 -2.01709718e-09] [ 2.36290494e-09 4.16368340e-27 -1.36769456e-09] [-2.36290494e-09 -4.16368340e-27 1.36769456e-09] [ 1.30844130e-10 2.56206500e-28 1.51333144e-09] [-1.30844130e-10 -2.56206500e-28 -1.51333144e-09]] stress = [-1.44301095e-12 -4.51364888e-11 -1.65182756e-10 -6.47077714e-29 5.57273962e-11 -3.02156220e-29] energy per atom = -4.723393976065763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0