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 09:22:04 -45.903979 1.7652 BFGS: 1 09:22:04 -46.034819 1.7112 BFGS: 2 09:22:04 -46.270054 1.5964 BFGS: 3 09:22:04 -46.475337 1.4717 BFGS: 4 09:22:04 -46.652009 1.3389 BFGS: 5 09:22:04 -46.802474 1.2005 BFGS: 6 09:22:04 -46.930044 1.0592 BFGS: 7 09:22:04 -47.038520 0.9174 BFGS: 8 09:22:04 -47.131597 0.7770 BFGS: 9 09:22:04 -47.212317 0.7213 BFGS: 10 09:22:04 -47.282713 0.7529 BFGS: 11 09:22:04 -47.343724 0.7322 BFGS: 12 09:22:04 -47.395377 0.6516 BFGS: 13 09:22:04 -47.436909 0.4987 BFGS: 14 09:22:04 -47.466872 0.2929 BFGS: 15 09:22:04 -47.480174 0.2639 BFGS: 16 09:22:04 -47.491882 0.1943 BFGS: 17 09:22:04 -47.496487 0.1720 BFGS: 18 09:22:04 -47.500200 0.1987 BFGS: 19 09:22:04 -47.505738 0.2100 BFGS: 20 09:22:04 -47.511252 0.1819 BFGS: 21 09:22:04 -47.515108 0.1281 BFGS: 22 09:22:04 -47.517786 0.1306 BFGS: 23 09:22:04 -47.520615 0.1191 BFGS: 24 09:22:04 -47.523899 0.0869 BFGS: 25 09:22:04 -47.526669 0.0925 BFGS: 26 09:22:04 -47.528149 0.0948 BFGS: 27 09:22:04 -47.528929 0.0799 BFGS: 28 09:22:04 -47.529606 0.0546 BFGS: 29 09:22:04 -47.530227 0.0672 BFGS: 30 09:22:04 -47.530743 0.0732 BFGS: 31 09:22:04 -47.531201 0.0512 BFGS: 32 09:22:04 -47.531633 0.0486 BFGS: 33 09:22:04 -47.531972 0.0372 BFGS: 34 09:22:04 -47.532166 0.0379 BFGS: 35 09:22:04 -47.532278 0.0287 BFGS: 36 09:22:04 -47.532367 0.0255 BFGS: 37 09:22:04 -47.532443 0.0237 BFGS: 38 09:22:04 -47.532516 0.0221 BFGS: 39 09:22:04 -47.532602 0.0266 BFGS: 40 09:22:04 -47.532703 0.0247 BFGS: 41 09:22:04 -47.532794 0.0230 BFGS: 42 09:22:04 -47.532855 0.0178 BFGS: 43 09:22:04 -47.532901 0.0198 BFGS: 44 09:22:04 -47.532968 0.0199 BFGS: 45 09:22:04 -47.533077 0.0192 BFGS: 46 09:22:04 -47.533202 0.0172 BFGS: 47 09:22:04 -47.533275 0.0149 BFGS: 48 09:22:04 -47.533299 0.0108 BFGS: 49 09:22:04 -47.533309 0.0084 BFGS: 50 09:22:04 -47.533321 0.0087 BFGS: 51 09:22:04 -47.533336 0.0087 BFGS: 52 09:22:04 -47.533348 0.0069 BFGS: 53 09:22:04 -47.533357 0.0084 BFGS: 54 09:22:04 -47.533367 0.0095 BFGS: 55 09:22:04 -47.533381 0.0095 BFGS: 56 09:22:04 -47.533397 0.0074 BFGS: 57 09:22:04 -47.533408 0.0067 BFGS: 58 09:22:04 -47.533414 0.0063 BFGS: 59 09:22:04 -47.533421 0.0054 BFGS: 60 09:22:04 -47.533434 0.0055 BFGS: 61 09:22:04 -47.533451 0.0058 BFGS: 62 09:22:04 -47.533466 0.0042 BFGS: 63 09:22:04 -47.533471 0.0033 BFGS: 64 09:22:04 -47.533472 0.0027 BFGS: 65 09:22:04 -47.533473 0.0021 BFGS: 66 09:22:04 -47.533474 0.0012 BFGS: 67 09:22:04 -47.533474 0.0009 BFGS: 68 09:22:04 -47.533474 0.0010 BFGS: 69 09:22:05 -47.533475 0.0009 BFGS: 70 09:22:05 -47.533475 0.0007 BFGS: 71 09:22:05 -47.533475 0.0004 BFGS: 72 09:22:05 -47.533475 0.0002 BFGS: 73 09:22:05 -47.533475 0.0000 BFGS: 74 09:22:05 -47.533475 0.0000 BFGS: 75 09:22:05 -47.533475 0.0000 BFGS: 76 09:22:05 -47.533475 0.0000 BFGS: 77 09:22:05 -47.533475 0.0000 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