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 17:47:50 -42.527858 4.322051 BFGS: 1 17:47:50 -43.265596 3.922922 BFGS: 2 17:47:50 -43.758423 3.485675 BFGS: 3 17:47:51 -44.117440 3.129634 BFGS: 4 17:47:51 -44.414615 2.844435 BFGS: 5 17:47:51 -44.678978 2.608141 BFGS: 6 17:47:51 -44.922453 2.404207 BFGS: 7 17:47:51 -45.150015 2.221685 BFGS: 8 17:47:51 -45.363598 2.054046 BFGS: 9 17:47:51 -45.563687 1.897132 BFGS: 10 17:47:51 -45.750084 1.747943 BFGS: 11 17:47:51 -45.922379 1.604349 BFGS: 12 17:47:51 -46.080187 1.464222 BFGS: 13 17:47:51 -46.223244 1.329819 BFGS: 14 17:47:51 -46.350354 1.222327 BFGS: 15 17:47:52 -46.461285 1.147550 BFGS: 16 17:47:52 -46.562672 1.048916 BFGS: 17 17:47:52 -46.653046 1.000188 BFGS: 18 17:47:52 -46.731200 0.939138 BFGS: 19 17:47:52 -46.798424 0.850857 BFGS: 20 17:47:52 -46.856561 0.740090 BFGS: 21 17:47:52 -46.907999 0.603285 BFGS: 22 17:47:52 -46.955276 0.576416 BFGS: 23 17:47:52 -47.000880 0.624190 BFGS: 24 17:47:52 -47.046808 0.631044 BFGS: 25 17:47:52 -47.091879 0.559330 BFGS: 26 17:47:52 -47.116957 0.450558 BFGS: 27 17:47:52 -47.138915 0.315695 BFGS: 28 17:47:52 -47.147062 0.235347 BFGS: 29 17:47:52 -47.157400 0.273408 BFGS: 30 17:47:52 -47.170066 0.340125 BFGS: 31 17:47:52 -47.185342 0.335341 BFGS: 32 17:47:53 -47.196768 0.297899 BFGS: 33 17:47:53 -47.205588 0.252077 BFGS: 34 17:47:53 -47.211566 0.170254 BFGS: 35 17:47:53 -47.215665 0.158107 BFGS: 36 17:47:53 -47.219585 0.152648 BFGS: 37 17:47:53 -47.223785 0.149086 BFGS: 38 17:47:53 -47.227866 0.119194 BFGS: 39 17:47:53 -47.230669 0.095232 BFGS: 40 17:47:53 -47.232064 0.087258 BFGS: 41 17:47:53 -47.232808 0.051168 BFGS: 42 17:47:53 -47.233317 0.042816 BFGS: 43 17:47:53 -47.233567 0.035961 BFGS: 44 17:47:53 -47.233657 0.026966 BFGS: 45 17:47:53 -47.233708 0.019527 BFGS: 46 17:47:53 -47.233763 0.017519 BFGS: 47 17:47:53 -47.233811 0.014905 BFGS: 48 17:47:53 -47.233846 0.013724 BFGS: 49 17:47:54 -47.233876 0.012501 BFGS: 50 17:47:54 -47.233906 0.013666 BFGS: 51 17:47:54 -47.233928 0.009457 BFGS: 52 17:47:54 -47.233936 0.005386 BFGS: 53 17:47:54 -47.233938 0.003014 BFGS: 54 17:47:54 -47.233939 0.001509 BFGS: 55 17:47:54 -47.233939 0.001017 BFGS: 56 17:47:54 -47.233940 0.000779 BFGS: 57 17:47:54 -47.233940 0.000754 BFGS: 58 17:47:54 -47.233940 0.000669 BFGS: 59 17:47:54 -47.233940 0.000392 BFGS: 60 17:47:54 -47.233940 0.000204 BFGS: 61 17:47:54 -47.233940 0.000170 BFGS: 62 17:47:54 -47.233940 0.000102 BFGS: 63 17:47:54 -47.233940 0.000039 BFGS: 64 17:47:54 -47.233940 0.000016 BFGS: 65 17:47:54 -47.233940 0.000004 BFGS: 66 17:47:55 -47.233940 0.000001 BFGS: 67 17:47:55 -47.233940 0.000001 BFGS: 68 17:47:55 -47.233940 0.000000 BFGS: 69 17:47:55 -47.233940 0.000000 BFGS: 70 17:47:55 -47.233940 0.000000 BFGS: 71 17:47:55 -47.233940 0.000000 BFGS: 72 17:47:55 -47.233940 0.000000 BFGS: 73 17:47:55 -47.233940 0.000000 BFGS: 74 17:47:55 -47.233940 0.000000 Minimization converged after 74 steps. Maximum force component: 5.461983990096008e-09 eV/Angstrom Maximum stress component: 1.6518108412899127e-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([[5.545835745898614, -5.029260871664961e-18, -0.045617201342380446], [-2.8875962656983908e-18, 2.844347398261806, -1.4739319432407396e-18], [1.3340389711243348, -2.936200970564304e-18, 5.930780135062629]]) forces = [[ 1.37591605e-09 -1.63334140e-27 1.31574020e-09] [-1.37591605e-09 1.63334140e-27 -1.31574020e-09] [-1.44259341e-10 -4.57524721e-28 2.02800429e-09] [ 1.44259341e-10 4.57524721e-28 -2.02800429e-09] [-5.46198399e-09 4.37793765e-27 2.01712746e-09] [ 5.46198399e-09 -4.37793765e-27 -2.01712746e-09] [ 2.36290403e-09 -1.75049735e-27 -1.36770330e-09] [-2.36290403e-09 1.74993640e-27 1.36770330e-09] [ 1.30829013e-10 -5.58665055e-28 1.51332906e-09] [-1.30829013e-10 5.58665055e-28 -1.51332906e-09]] stress = [-1.44678268e-12 -4.51358599e-11 -1.65181084e-10 3.59067920e-29 5.57283532e-11 1.67624246e-29] energy per atom = -4.723393976065764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0