element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7358', '0.51555145', '1.279281', '0.8026762', '0.1703805', '0.16541283', '0.04518592', '0.49285668', '0.81631433'] model name: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.8026762 0.25 0.1703805 ] [0.16541283 0.25 0.04518592] [0.49285668 0.25 0.81631433]] spacegroup = 62 cell = [[5.7358, 0, 0], [0, 2.9571, 0], [0, 0, 7.3377]] ========================================= Step Time Energy fmax BFGS: 0 13:38:21 -60.154432 1.9359 BFGS: 1 13:38:21 -60.312887 1.8871 BFGS: 2 13:38:21 -60.584164 1.7954 BFGS: 3 13:38:21 -60.836456 1.6991 BFGS: 4 13:38:21 -61.069843 1.5984 BFGS: 5 13:38:21 -61.284551 1.4932 BFGS: 6 13:38:21 -61.480932 1.3837 BFGS: 7 13:38:21 -61.659434 1.2701 BFGS: 8 13:38:21 -61.820575 1.1525 BFGS: 9 13:38:21 -61.964905 1.0308 BFGS: 10 13:38:21 -62.092970 0.9051 BFGS: 11 13:38:21 -62.205263 0.7754 BFGS: 12 13:38:21 -62.302083 0.6543 BFGS: 13 13:38:21 -62.383550 0.5304 BFGS: 14 13:38:21 -62.449621 0.4040 BFGS: 15 13:38:21 -62.500183 0.3791 BFGS: 16 13:38:21 -62.535176 0.3637 BFGS: 17 13:38:21 -62.557357 0.3166 BFGS: 18 13:38:21 -62.572894 0.3254 BFGS: 19 13:38:21 -62.615934 0.4030 BFGS: 20 13:38:21 -62.636258 0.3532 BFGS: 21 13:38:21 -62.647770 0.2807 BFGS: 22 13:38:21 -62.656259 0.2435 BFGS: 23 13:38:21 -62.671468 0.2274 BFGS: 24 13:38:21 -62.692800 0.3208 BFGS: 25 13:38:21 -62.698924 0.4367 BFGS: 26 13:38:22 -62.712417 0.3606 BFGS: 27 13:38:22 -62.724634 0.2990 BFGS: 28 13:38:22 -62.741901 0.1924 BFGS: 29 13:38:22 -62.747590 0.1565 BFGS: 30 13:38:22 -62.754452 0.1698 BFGS: 31 13:38:22 -62.756818 0.1865 BFGS: 32 13:38:22 -62.764244 0.2023 BFGS: 33 13:38:22 -62.771103 0.1736 BFGS: 34 13:38:22 -62.777127 0.1061 BFGS: 35 13:38:22 -62.779970 0.0962 BFGS: 36 13:38:22 -62.781208 0.0645 BFGS: 37 13:38:22 -62.781810 0.0558 BFGS: 38 13:38:22 -62.782322 0.0507 BFGS: 39 13:38:22 -62.782763 0.0564 BFGS: 40 13:38:22 -62.783231 0.0530 BFGS: 41 13:38:22 -62.783659 0.0607 BFGS: 42 13:38:22 -62.783948 0.0592 BFGS: 43 13:38:22 -62.784136 0.0534 BFGS: 44 13:38:22 -62.784378 0.0456 BFGS: 45 13:38:22 -62.784874 0.0500 BFGS: 46 13:38:22 -62.785827 0.0647 BFGS: 47 13:38:22 -62.787155 0.0689 BFGS: 48 13:38:22 -62.788202 0.0499 BFGS: 49 13:38:22 -62.788629 0.0248 BFGS: 50 13:38:22 -62.788703 0.0115 BFGS: 51 13:38:22 -62.788723 0.0043 BFGS: 52 13:38:22 -62.788730 0.0014 BFGS: 53 13:38:22 -62.788731 0.0003 BFGS: 54 13:38:22 -62.788731 0.0001 BFGS: 55 13:38:22 -62.788731 0.0000 BFGS: 56 13:38:22 -62.788731 0.0000 BFGS: 57 13:38:22 -62.788731 0.0000 BFGS: 58 13:38:22 -62.788731 0.0000 BFGS: 59 13:38:22 -62.788731 0.0000 BFGS: 60 13:38:22 -62.788731 0.0000 Minimization converged after 60 steps. Maximum force component: 1.8534482357636214e-09 eV/Angstrom Maximum stress component: 8.785782965714033e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.77281258 0.25 0.18001124] [0.72718742 0.75 0.68001124] [0.22718742 0.75 0.81998876] [0.27281258 0.25 0.31998876] [0.18517965 0.25 0.03924642] [0.31482035 0.75 0.53924642] [0.81482035 0.75 0.96075358] [0.68517965 0.25 0.46075358] [0.50265738 0.25 0.80372309] [0.99734262 0.75 0.30372309] [0.49734262 0.75 0.19627691] [0.00265738 0.25 0.69627691]] cellpar = Cell([[5.686360911938907, -2.869725948632502e-36, 0.0], [2.1920983271743504e-36, 2.688072095690386, 0.0], [0.0, 0.0, 6.736309001729796]]) forces = [[ 5.09306351e-10 2.31931327e-31 6.54431739e-10] [-5.09306351e-10 6.62660933e-32 6.54431739e-10] [-5.09306351e-10 6.62660933e-32 -6.54431739e-10] [ 5.09306351e-10 -6.62660933e-32 -6.54431739e-10] [ 6.08029574e-10 -1.98798280e-31 1.85344824e-09] [-6.08029574e-10 3.31330467e-31 1.85344824e-09] [-6.08029574e-10 3.31330467e-32 -1.85344824e-09] [ 6.08029574e-10 6.62660933e-32 -1.85344824e-09] [-5.91580994e-10 -1.32532187e-31 1.82396026e-09] [ 5.91580994e-10 6.62660933e-32 1.82396026e-09] [ 5.91580994e-10 1.65665233e-31 -1.82396026e-09] [-5.91580994e-10 -6.62660933e-32 -1.82396026e-09]] stress = [ 5.41027781e-11 -8.78578297e-11 -6.13166069e-11 0.00000000e+00 0.00000000e+00 -6.01311061e-47] energy per atom = -5.232394270714818 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0