element(s): ['C', 'Fe'] AFLOW prototype label: A3B7_hP20_186_c_b2c Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.381', '0.60928059', '0.88950387', '0.18622834', '0.68382584', '0.54203935', '0.8963373', '0.12643743', '0.10491075'] model name: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.18622834 0.81377166 0.68382584] [0.33333333 0.66666667 0.88950387] [0.54203935 0.45796065 0.8963373 ] [0.12643743 0.87356257 0.10491075]] spacegroup = 186 cell = [[7.381, 0, 0], [-3.6905, 6.3921335053329, 0], [0, 0, 4.4971]] ========================================= Step Time Energy fmax BFGS: 0 11:25:57 -98.271732 2.450782 BFGS: 1 11:25:57 -98.709656 2.370353 BFGS: 2 11:25:57 -99.286113 2.244984 BFGS: 3 11:25:57 -99.800329 2.108783 BFGS: 4 11:25:57 -100.247168 1.964702 BFGS: 5 11:25:57 -100.626334 1.816336 BFGS: 6 11:25:57 -100.942846 1.667529 BFGS: 7 11:25:57 -101.205676 1.521744 BFGS: 8 11:25:57 -101.425287 1.381526 BFGS: 9 11:25:57 -101.611313 1.248294 BFGS: 10 11:25:57 -101.771283 1.122494 BFGS: 11 11:25:57 -101.910436 1.072657 BFGS: 12 11:25:57 -102.032206 1.049252 BFGS: 13 11:25:58 -102.138900 0.981232 BFGS: 14 11:25:58 -102.232322 0.874906 BFGS: 15 11:25:58 -102.314194 0.736757 BFGS: 16 11:25:58 -102.386385 0.573367 BFGS: 17 11:25:58 -102.450948 0.467619 BFGS: 18 11:25:58 -102.509994 0.524016 BFGS: 19 11:25:58 -102.565451 0.565468 BFGS: 20 11:25:58 -102.618802 0.593155 BFGS: 21 11:25:58 -102.670918 0.609066 BFGS: 22 11:25:58 -102.722051 0.615939 BFGS: 23 11:25:58 -102.772027 0.641894 BFGS: 24 11:25:58 -102.820524 0.724131 BFGS: 25 11:25:58 -102.867286 0.757534 BFGS: 26 11:25:58 -102.912404 0.732174 BFGS: 27 11:25:58 -102.957089 0.632152 BFGS: 28 11:25:58 -102.997711 0.632453 BFGS: 29 11:25:58 -103.039857 0.641100 BFGS: 30 11:25:58 -103.084869 0.655287 BFGS: 31 11:25:58 -103.130147 0.678268 BFGS: 32 11:25:58 -103.171783 0.709213 BFGS: 33 11:25:58 -103.208304 0.742099 BFGS: 34 11:25:58 -103.241116 0.770275 BFGS: 35 11:25:58 -103.272134 0.790340 BFGS: 36 11:25:58 -103.302551 0.801748 BFGS: 37 11:25:58 -103.332919 0.805205 BFGS: 38 11:25:58 -103.363441 0.801702 BFGS: 39 11:25:58 -103.394152 0.797371 BFGS: 40 11:25:58 -103.425006 0.793529 BFGS: 41 11:25:58 -103.455913 0.783008 BFGS: 42 11:25:58 -103.486754 0.766804 BFGS: 43 11:25:58 -103.517393 0.745672 BFGS: 44 11:25:58 -103.547679 0.720208 BFGS: 45 11:25:58 -103.577452 0.690903 BFGS: 46 11:25:58 -103.606543 0.658173 BFGS: 47 11:25:58 -103.634776 0.622369 BFGS: 48 11:25:58 -103.661973 0.583809 BFGS: 49 11:25:58 -103.687944 0.542827 BFGS: 50 11:25:58 -103.712501 0.499732 BFGS: 51 11:25:58 -103.735459 0.454771 BFGS: 52 11:25:58 -103.756642 0.408147 BFGS: 53 11:25:58 -103.775878 0.360016 BFGS: 54 11:25:58 -103.793002 0.310480 BFGS: 55 11:25:58 -103.807850 0.259600 BFGS: 56 11:25:58 -103.820252 0.207340 BFGS: 57 11:25:58 -103.830051 0.153294 BFGS: 58 11:25:58 -103.837022 0.097382 BFGS: 59 11:25:58 -103.840897 0.045635 BFGS: 60 11:25:59 -103.841597 0.023867 BFGS: 61 11:25:59 -103.841696 0.017469 BFGS: 62 11:25:59 -103.841855 0.002893 BFGS: 63 11:25:59 -103.841863 0.001868 BFGS: 64 11:25:59 -103.841864 0.001482 BFGS: 65 11:25:59 -103.841864 0.001207 BFGS: 66 11:25:59 -103.841865 0.000459 BFGS: 67 11:25:59 -103.841865 0.000249 BFGS: 68 11:25:59 -103.841865 0.000172 BFGS: 69 11:25:59 -103.841865 0.000101 BFGS: 70 11:25:59 -103.841865 0.000037 BFGS: 71 11:25:59 -103.841865 0.000014 BFGS: 72 11:25:59 -103.841865 0.000008 BFGS: 73 11:25:59 -103.841865 0.000004 BFGS: 74 11:25:59 -103.841865 0.000002 BFGS: 75 11:25:59 -103.841865 0.000001 BFGS: 76 11:25:59 -103.841865 0.000001 BFGS: 77 11:25:59 -103.841865 0.000000 BFGS: 78 11:25:59 -103.841865 0.000000 BFGS: 79 11:25:59 -103.841865 0.000000 BFGS: 80 11:25:59 -103.841865 0.000000 BFGS: 81 11:25:59 -103.841865 0.000000 Minimization converged after 81 steps. Maximum force component: 8.702537183139898e-09 eV/Angstrom Maximum stress component: 5.308221037080319e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.18197209 0.81802791 0.70185955] [0.18197209 0.36394417 0.70185955] [0.63605583 0.81802791 0.70185955] [0.81802791 0.18197209 0.20185955] [0.81802791 0.63605583 0.20185955] [0.36394417 0.18197209 0.20185955] [0.33333333 0.66666667 0.89300501] [0.66666667 0.33333333 0.39300501] [0.54566245 0.45433755 0.91663578] [0.54566245 0.09132489 0.91663578] [0.90867511 0.45433755 0.91663578] [0.45433755 0.54566245 0.41663578] [0.45433755 0.90867511 0.41663578] [0.09132489 0.54566245 0.41663578] [0.12136174 0.87863826 0.06541152] [0.12136174 0.24272349 0.06541152] [0.75727651 0.87863826 0.06541152] [0.87863826 0.12136174 0.56541152] [0.87863826 0.75727651 0.56541152] [0.24272349 0.12136174 0.56541152]] cellpar = Cell([[6.69035111796365, 4.6428711580642477e-17, 3.8857070896375874e-37], [-3.345175558981825, 5.794014028394122, -1.0368452246456173e-36], [-6.318888097992176e-37, 4.835888879827762e-37, 4.794101112488814]]) forces = [[-4.85491299e-10 2.80298532e-10 8.70253718e-09] [-3.25157390e-26 -5.60597064e-10 8.70253718e-09] [ 4.85491299e-10 2.80298532e-10 8.70253718e-09] [ 4.85491299e-10 -2.80298532e-10 8.70253718e-09] [-6.24184300e-26 5.60597064e-10 8.70253718e-09] [-4.85491299e-10 -2.80298532e-10 8.70253718e-09] [-1.75925215e-30 7.61778525e-31 -2.19031396e-09] [ 2.63887822e-30 -1.52355705e-30 -2.19031396e-09] [ 1.20851581e-09 -6.97736931e-10 2.41587355e-10] [-4.28355232e-26 1.39547386e-09 2.41587355e-10] [-1.20851581e-09 -6.97736931e-10 2.41587355e-10] [-1.20851581e-09 6.97736931e-10 2.41587355e-10] [ 2.15777046e-25 -1.39547386e-09 2.41587355e-10] [ 1.20851581e-09 6.97736931e-10 2.41587355e-10] [-2.07452511e-09 1.19772763e-09 -8.21402046e-09] [-1.63916319e-25 -2.39545526e-09 -8.21402046e-09] [ 2.07452511e-09 1.19772763e-09 -8.21402046e-09] [ 2.07452511e-09 -1.19772763e-09 -8.21402046e-09] [-4.28788344e-26 2.39545526e-09 -8.21402046e-09] [-2.07452511e-09 -1.19772763e-09 -8.21402046e-09]] stress = [-1.73691928e-10 -1.73691928e-10 5.30822104e-10 3.54996209e-33 6.14871470e-33 3.89713107e-27] energy per atom = -5.192093235457597 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0