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_Lee_2006_FeC__MO_856956178669_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 16:02:37 -46.013676 2.004879 BFGS: 1 16:02:37 -46.295616 1.880854 BFGS: 2 16:02:37 -46.702908 1.552785 BFGS: 3 16:02:37 -47.000866 1.283475 BFGS: 4 16:02:37 -47.225063 1.105316 BFGS: 5 16:02:37 -47.355204 0.895591 BFGS: 6 16:02:38 -47.457248 0.723203 BFGS: 7 16:02:38 -47.527625 0.757404 BFGS: 8 16:02:38 -47.598032 0.769136 BFGS: 9 16:02:38 -47.671239 0.813123 BFGS: 10 16:02:38 -47.748083 0.537040 BFGS: 11 16:02:38 -47.772182 0.426119 BFGS: 12 16:02:38 -47.779680 0.229437 BFGS: 13 16:02:38 -47.787128 0.203626 BFGS: 14 16:02:38 -47.788549 0.440904 BFGS: 15 16:02:38 -47.800114 0.401771 BFGS: 16 16:02:38 -47.747721 0.624765 BFGS: 17 16:02:38 -47.801349 0.306866 BFGS: 18 16:02:38 -47.768197 0.577089 BFGS: 19 16:02:38 -47.811209 0.362377 BFGS: 20 16:02:38 -47.747869 0.627405 BFGS: 21 16:02:38 -47.806109 0.266840 BFGS: 22 16:02:38 -47.786359 0.548765 BFGS: 23 16:02:38 -47.819888 0.205608 BFGS: 24 16:02:38 -47.820482 0.259927 BFGS: 25 16:02:38 -47.823435 0.109103 BFGS: 26 16:02:38 -47.824215 0.100679 BFGS: 27 16:02:38 -47.824857 0.101397 BFGS: 28 16:02:38 -47.826587 0.071220 BFGS: 29 16:02:38 -47.827017 0.061567 BFGS: 30 16:02:38 -47.827622 0.038991 BFGS: 31 16:02:38 -47.827757 0.029099 BFGS: 32 16:02:38 -47.827857 0.029217 BFGS: 33 16:02:38 -47.827917 0.020256 BFGS: 34 16:02:38 -47.827961 0.014241 BFGS: 35 16:02:38 -47.827980 0.011766 BFGS: 36 16:02:38 -47.827992 0.009205 BFGS: 37 16:02:38 -47.828006 0.009127 BFGS: 38 16:02:38 -47.828020 0.007642 BFGS: 39 16:02:38 -47.828030 0.007043 BFGS: 40 16:02:38 -47.828037 0.007134 BFGS: 41 16:02:38 -47.828043 0.008990 BFGS: 42 16:02:38 -47.828051 0.009732 BFGS: 43 16:02:38 -47.828062 0.009438 BFGS: 44 16:02:38 -47.828071 0.009336 BFGS: 45 16:02:38 -47.828078 0.007075 BFGS: 46 16:02:38 -47.828083 0.006566 BFGS: 47 16:02:38 -47.828087 0.005767 BFGS: 48 16:02:38 -47.828091 0.004124 BFGS: 49 16:02:38 -47.828093 0.002817 BFGS: 50 16:02:38 -47.828095 0.002553 BFGS: 51 16:02:38 -47.828096 0.003315 BFGS: 52 16:02:38 -47.828098 0.002719 BFGS: 53 16:02:38 -47.828098 0.001249 BFGS: 54 16:02:38 -47.828098 0.000818 BFGS: 55 16:02:38 -47.828098 0.000612 BFGS: 56 16:02:38 -47.828099 0.000662 BFGS: 57 16:02:38 -47.828099 0.000445 BFGS: 58 16:02:38 -47.828099 0.000368 BFGS: 59 16:02:38 -47.828099 0.000431 BFGS: 60 16:02:38 -47.828099 0.000404 BFGS: 61 16:02:38 -47.828099 0.000373 BFGS: 62 16:02:38 -47.828099 0.000217 BFGS: 63 16:02:38 -47.828099 0.000085 BFGS: 64 16:02:38 -47.828099 0.000065 BFGS: 65 16:02:38 -47.828099 0.000071 BFGS: 66 16:02:38 -47.828099 0.000047 BFGS: 67 16:02:38 -47.828099 0.000014 BFGS: 68 16:02:39 -47.828099 0.000002 BFGS: 69 16:02:39 -47.828099 0.000000 BFGS: 70 16:02:39 -47.828099 0.000000 BFGS: 71 16:02:39 -47.828099 0.000000 Minimization converged after 71 steps. Maximum force component: 2.6035357758580334e-09 eV/Angstrom Maximum stress component: 1.1081898579020741e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87155027 0.25 0.72415292] [0.12844973 0.75 0.27584708] [0.89687502 0.25 0.1771638 ] [0.10312498 0.75 0.8228362 ] [0.16890942 0.25 0.49011315] [0.83109058 0.75 0.50988685] [0.3142313 0.25 0.07190538] [0.6857687 0.75 0.92809462] [0.4895393 0.25 0.67940419] [0.5104607 0.75 0.32059581]] cellpar = Cell([[5.898846220543001, -3.8075622528322564e-18, -0.04475417059458686], [-1.8257709413127483e-18, 2.727892617764512, -6.067143546297009e-19], [1.4228410258083357, -2.1633037323290573e-18, 6.455425845970687]]) forces = [[-1.96234191e-09 1.26819524e-27 6.83142345e-12] [ 1.96234191e-09 -1.26819524e-27 -6.83142345e-12] [-4.89924008e-10 5.15630470e-28 -1.03058906e-09] [ 4.89924008e-10 -5.15630470e-28 1.03058906e-09] [ 2.60353578e-09 -1.67196531e-27 -5.85948477e-11] [-2.60353578e-09 1.67196531e-27 5.85948477e-11] [-1.43897935e-10 1.36838336e-28 -2.27222657e-10] [ 1.43897935e-10 -1.36838336e-28 2.27222657e-10] [ 1.63120795e-09 -1.04398575e-27 -6.01023563e-11] [-1.63120795e-09 1.04425474e-27 6.01023563e-11]] stress = [ 1.41040631e-11 1.10818986e-10 2.03092533e-11 3.03460493e-29 4.03504991e-11 -2.74990993e-30] energy per atom = -4.782809870374415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0