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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 12:06:41 -45.903979 1.765174 BFGS: 1 12:06:41 -46.034819 1.711169 BFGS: 2 12:06:41 -46.270054 1.596416 BFGS: 3 12:06:41 -46.475337 1.471661 BFGS: 4 12:06:41 -46.652009 1.338881 BFGS: 5 12:06:41 -46.802474 1.200543 BFGS: 6 12:06:41 -46.930044 1.059247 BFGS: 7 12:06:41 -47.038520 0.917404 BFGS: 8 12:06:41 -47.131597 0.776998 BFGS: 9 12:06:41 -47.212317 0.721254 BFGS: 10 12:06:41 -47.282713 0.752876 BFGS: 11 12:06:41 -47.343724 0.732235 BFGS: 12 12:06:41 -47.395377 0.651618 BFGS: 13 12:06:41 -47.436909 0.498655 BFGS: 14 12:06:41 -47.466872 0.292926 BFGS: 15 12:06:41 -47.480174 0.263910 BFGS: 16 12:06:41 -47.491882 0.194256 BFGS: 17 12:06:41 -47.496487 0.171958 BFGS: 18 12:06:41 -47.500200 0.198737 BFGS: 19 12:06:41 -47.505738 0.209992 BFGS: 20 12:06:41 -47.511252 0.181882 BFGS: 21 12:06:41 -47.515108 0.128054 BFGS: 22 12:06:41 -47.517786 0.130557 BFGS: 23 12:06:41 -47.520615 0.119117 BFGS: 24 12:06:41 -47.523899 0.086934 BFGS: 25 12:06:41 -47.526669 0.092545 BFGS: 26 12:06:41 -47.528149 0.094849 BFGS: 27 12:06:41 -47.528929 0.079864 BFGS: 28 12:06:41 -47.529606 0.054646 BFGS: 29 12:06:41 -47.530227 0.067160 BFGS: 30 12:06:41 -47.530743 0.073222 BFGS: 31 12:06:41 -47.531201 0.051153 BFGS: 32 12:06:41 -47.531633 0.048574 BFGS: 33 12:06:41 -47.531972 0.037193 BFGS: 34 12:06:41 -47.532166 0.037869 BFGS: 35 12:06:41 -47.532278 0.028661 BFGS: 36 12:06:41 -47.532367 0.025544 BFGS: 37 12:06:41 -47.532443 0.023681 BFGS: 38 12:06:41 -47.532516 0.022146 BFGS: 39 12:06:41 -47.532602 0.026631 BFGS: 40 12:06:41 -47.532703 0.024728 BFGS: 41 12:06:41 -47.532794 0.023007 BFGS: 42 12:06:41 -47.532855 0.017843 BFGS: 43 12:06:41 -47.532901 0.019791 BFGS: 44 12:06:41 -47.532968 0.019928 BFGS: 45 12:06:42 -47.533077 0.019217 BFGS: 46 12:06:42 -47.533202 0.017196 BFGS: 47 12:06:42 -47.533275 0.014894 BFGS: 48 12:06:42 -47.533299 0.010783 BFGS: 49 12:06:42 -47.533309 0.008424 BFGS: 50 12:06:42 -47.533321 0.008744 BFGS: 51 12:06:42 -47.533336 0.008664 BFGS: 52 12:06:42 -47.533348 0.006917 BFGS: 53 12:06:42 -47.533357 0.008391 BFGS: 54 12:06:42 -47.533367 0.009487 BFGS: 55 12:06:42 -47.533381 0.009531 BFGS: 56 12:06:42 -47.533397 0.007433 BFGS: 57 12:06:42 -47.533408 0.006673 BFGS: 58 12:06:42 -47.533414 0.006306 BFGS: 59 12:06:42 -47.533421 0.005375 BFGS: 60 12:06:42 -47.533434 0.005518 BFGS: 61 12:06:42 -47.533451 0.005762 BFGS: 62 12:06:42 -47.533466 0.004172 BFGS: 63 12:06:42 -47.533471 0.003263 BFGS: 64 12:06:42 -47.533472 0.002663 BFGS: 65 12:06:42 -47.533473 0.002111 BFGS: 66 12:06:42 -47.533474 0.001185 BFGS: 67 12:06:42 -47.533474 0.000930 BFGS: 68 12:06:42 -47.533474 0.000987 BFGS: 69 12:06:42 -47.533475 0.000932 BFGS: 70 12:06:42 -47.533475 0.000729 BFGS: 71 12:06:42 -47.533475 0.000380 BFGS: 72 12:06:42 -47.533475 0.000196 BFGS: 73 12:06:42 -47.533475 0.000047 BFGS: 74 12:06:42 -47.533475 0.000006 BFGS: 75 12:06:42 -47.533475 0.000000 BFGS: 76 12:06:42 -47.533475 0.000000 BFGS: 77 12:06:42 -47.533475 0.000000 Minimization converged after 77 steps. Maximum force component: 2.2145003508795534e-09 eV/Angstrom Maximum stress component: 6.063041246404023e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.88278384 0.25 0.73660087] [0.11721616 0.75 0.26339913] [0.8903881 0.25 0.17359658] [0.1096119 0.75 0.82640342] [0.16732358 0.25 0.47982185] [0.83267642 0.75 0.52017815] [0.31856682 0.25 0.0735992 ] [0.68143318 0.75 0.9264008 ] [0.48755223 0.25 0.67812944] [0.51244777 0.75 0.32187056]] cellpar = Cell([[5.927246556026964, -2.600714156278995e-18, -0.10806857603084939], [-1.4170622560036815e-18, 2.733035784636576, 2.8706890984816655e-18], [1.362323935392186, 7.028110451390463e-18, 6.202860248650789]]) forces = [[-6.66775624e-11 -2.06210221e-28 -1.91959597e-10] [ 6.66775624e-11 2.06749217e-28 1.91959597e-10] [ 9.61596953e-10 -9.18540840e-28 -4.23098242e-10] [-9.61596953e-10 9.18540840e-28 4.23098242e-10] [-2.21450035e-09 1.69644311e-27 6.32271840e-10] [ 2.21450035e-09 -1.69644311e-27 -6.32271840e-10] [-1.13179061e-11 -9.38290535e-28 -7.69668786e-10] [ 1.13179061e-11 9.38290535e-28 7.69668786e-10] [ 2.89310210e-10 -3.82190735e-28 -2.13505427e-10] [-2.89310210e-10 3.82190735e-28 2.13505427e-10]] stress = [5.23228191e-11 6.06304125e-11 1.27159044e-11 1.34700227e-26 1.15708096e-11 2.12158534e-29] energy per atom = -4.753347493357023 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0