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_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== 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 01:32:28 -99.566277 1.7235 BFGS: 1 01:32:28 -99.834901 1.7662 BFGS: 2 01:32:28 -100.220577 1.8535 BFGS: 3 01:32:28 -100.507171 1.8860 BFGS: 4 01:32:28 -100.747873 1.8828 BFGS: 5 01:32:28 -100.963222 1.8556 BFGS: 6 01:32:28 -101.161760 1.8110 BFGS: 7 01:32:28 -101.347336 1.7534 BFGS: 8 01:32:28 -101.521820 1.6856 BFGS: 9 01:32:28 -101.686218 1.6096 BFGS: 10 01:32:28 -101.841160 1.5270 BFGS: 11 01:32:28 -101.987143 1.4391 BFGS: 12 01:32:28 -102.124657 1.3468 BFGS: 13 01:32:28 -102.254226 1.2512 BFGS: 14 01:32:28 -102.376423 1.1531 BFGS: 15 01:32:28 -102.491833 1.0534 BFGS: 16 01:32:28 -102.601004 0.9528 BFGS: 17 01:32:28 -102.704383 0.8520 BFGS: 18 01:32:28 -102.802262 0.7609 BFGS: 19 01:32:28 -102.894718 0.7386 BFGS: 20 01:32:28 -102.981586 0.7064 BFGS: 21 01:32:28 -103.062438 0.6643 BFGS: 22 01:32:28 -103.136576 0.6118 BFGS: 23 01:32:28 -103.203046 0.5481 BFGS: 24 01:32:28 -103.260633 0.4719 BFGS: 25 01:32:28 -103.307841 0.3801 BFGS: 26 01:32:28 -103.342744 0.2660 BFGS: 27 01:32:28 -103.361423 0.2482 BFGS: 28 01:32:28 -103.369981 0.2382 BFGS: 29 01:32:28 -103.386359 0.1895 BFGS: 30 01:32:28 -103.390325 0.1739 BFGS: 31 01:32:28 -103.393736 0.1697 BFGS: 32 01:32:28 -103.397831 0.1753 BFGS: 33 01:32:28 -103.402481 0.1876 BFGS: 34 01:32:28 -103.406326 0.1927 BFGS: 35 01:32:28 -103.409789 0.1801 BFGS: 36 01:32:28 -103.413012 0.1439 BFGS: 37 01:32:28 -103.415976 0.0908 BFGS: 38 01:32:28 -103.418566 0.0885 BFGS: 39 01:32:28 -103.420480 0.0717 BFGS: 40 01:32:28 -103.421970 0.0383 BFGS: 41 01:32:28 -103.422884 0.0192 BFGS: 42 01:32:28 -103.423107 0.0080 BFGS: 43 01:32:28 -103.423132 0.0039 BFGS: 44 01:32:28 -103.423135 0.0023 BFGS: 45 01:32:28 -103.423137 0.0015 BFGS: 46 01:32:28 -103.423137 0.0006 BFGS: 47 01:32:28 -103.423137 0.0004 BFGS: 48 01:32:28 -103.423137 0.0003 BFGS: 49 01:32:28 -103.423137 0.0002 BFGS: 50 01:32:28 -103.423137 0.0001 BFGS: 51 01:32:28 -103.423137 0.0000 BFGS: 52 01:32:28 -103.423137 0.0000 BFGS: 53 01:32:28 -103.423137 0.0000 BFGS: 54 01:32:28 -103.423137 0.0000 BFGS: 55 01:32:28 -103.423137 0.0000 BFGS: 56 01:32:28 -103.423137 0.0000 BFGS: 57 01:32:28 -103.423137 0.0000 BFGS: 58 01:32:28 -103.423137 0.0000 BFGS: 59 01:32:28 -103.423137 0.0000 Minimization converged after 59 steps. Maximum force component: 4.757844053690078e-09 eV/Angstrom Maximum stress component: 2.5657448486062037e-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 = [[0.17929199 0.82070801 0.67157577] [0.17929199 0.35858398 0.67157577] [0.64141602 0.82070801 0.67157577] [0.82070801 0.17929199 0.17157577] [0.82070801 0.64141602 0.17157577] [0.35858398 0.17929199 0.17157577] [0.33333333 0.66666667 0.88709867] [0.66666667 0.33333333 0.38709867] [0.54346028 0.45653972 0.91084968] [0.54346028 0.08692057 0.91084968] [0.91307943 0.45653972 0.91084968] [0.45653972 0.54346028 0.41084968] [0.45653972 0.91307943 0.41084968] [0.08692057 0.54346028 0.41084968] [0.12295437 0.87704563 0.10345018] [0.12295437 0.24590875 0.10345018] [0.75409125 0.87704563 0.10345018] [0.87704563 0.12295437 0.60345018] [0.87704563 0.75409125 0.60345018] [0.24590875 0.12295437 0.60345018]] cellpar = Cell([[6.878526435458775, 4.750097737358757e-18, 9.973298449090255e-38], [-3.4392632177293874, 5.956978633710122, 1.6050637199549383e-37], [-1.3718962814800683e-36, 1.434597491709974e-37, 4.369887155336311]]) forces = [[ 1.68397210e-10 -9.72241743e-11 -3.59829080e-09] [-2.76358500e-26 1.94448349e-10 -3.59829080e-09] [-1.68397210e-10 -9.72241743e-11 -3.59829080e-09] [-1.68397210e-10 9.72241743e-11 -3.59829080e-09] [-2.04392618e-26 -1.94448349e-10 -3.59829080e-09] [ 1.68397210e-10 9.72241743e-11 -3.59829080e-09] [ 4.52183383e-31 -1.09240783e-46 -3.33706462e-09] [-2.82614614e-31 4.89502871e-31 -3.33706462e-09] [-4.48198577e-10 2.58767569e-10 4.75784405e-09] [ 2.45493060e-26 -5.17535138e-10 4.75784405e-09] [ 4.48198577e-10 2.58767569e-10 4.75784405e-09] [ 4.48198577e-10 -2.58767569e-10 4.75784405e-09] [-2.45493060e-26 5.17535138e-10 4.75784405e-09] [-4.48198577e-10 -2.58767569e-10 4.75784405e-09] [-3.96756153e-09 2.29067272e-09 -4.71984529e-11] [ 2.23781224e-26 -4.58134543e-09 -4.71984529e-11] [ 3.96756153e-09 2.29067272e-09 -4.71984529e-11] [ 3.96756153e-09 -2.29067272e-09 -4.71984529e-11] [-2.23781224e-26 4.58134543e-09 -4.71984529e-11] [-3.96756153e-09 -2.29067272e-09 -4.71984529e-11]] stress = [-8.18766971e-12 -8.18766971e-12 2.56574485e-10 -3.15669728e-34 -5.46756007e-34 -2.00813823e-27] energy per atom = -5.171156870619997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0