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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_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 09:11:43 -99.566277 1.723482 BFGS: 1 09:11:43 -99.834901 1.766240 BFGS: 2 09:11:43 -100.220577 1.853547 BFGS: 3 09:11:43 -100.507171 1.885957 BFGS: 4 09:11:43 -100.747873 1.882796 BFGS: 5 09:11:43 -100.963222 1.855565 BFGS: 6 09:11:44 -101.161760 1.810998 BFGS: 7 09:11:44 -101.347336 1.753376 BFGS: 8 09:11:44 -101.521820 1.685575 BFGS: 9 09:11:44 -101.686218 1.609621 BFGS: 10 09:11:44 -101.841160 1.527043 BFGS: 11 09:11:44 -101.987143 1.439080 BFGS: 12 09:11:44 -102.124657 1.346797 BFGS: 13 09:11:44 -102.254226 1.251163 BFGS: 14 09:11:44 -102.376423 1.153076 BFGS: 15 09:11:44 -102.491833 1.053369 BFGS: 16 09:11:44 -102.601004 0.952792 BFGS: 17 09:11:44 -102.704383 0.851984 BFGS: 18 09:11:44 -102.802262 0.760935 BFGS: 19 09:11:44 -102.894718 0.738611 BFGS: 20 09:11:44 -102.981586 0.706420 BFGS: 21 09:11:44 -103.062438 0.664269 BFGS: 22 09:11:44 -103.136576 0.611774 BFGS: 23 09:11:44 -103.203046 0.548141 BFGS: 24 09:11:44 -103.260633 0.471889 BFGS: 25 09:11:44 -103.307841 0.380123 BFGS: 26 09:11:44 -103.342744 0.266003 BFGS: 27 09:11:44 -103.361423 0.248225 BFGS: 28 09:11:44 -103.369981 0.238163 BFGS: 29 09:11:44 -103.386359 0.189494 BFGS: 30 09:11:44 -103.390325 0.173890 BFGS: 31 09:11:44 -103.393736 0.169665 BFGS: 32 09:11:44 -103.397831 0.175330 BFGS: 33 09:11:44 -103.402481 0.187594 BFGS: 34 09:11:44 -103.406326 0.192719 BFGS: 35 09:11:44 -103.409789 0.180060 BFGS: 36 09:11:44 -103.413012 0.143867 BFGS: 37 09:11:44 -103.415976 0.090845 BFGS: 38 09:11:44 -103.418566 0.088502 BFGS: 39 09:11:44 -103.420480 0.071685 BFGS: 40 09:11:44 -103.421970 0.038316 BFGS: 41 09:11:44 -103.422884 0.019215 BFGS: 42 09:11:44 -103.423107 0.008027 BFGS: 43 09:11:44 -103.423132 0.003933 BFGS: 44 09:11:44 -103.423135 0.002314 BFGS: 45 09:11:44 -103.423137 0.001452 BFGS: 46 09:11:44 -103.423137 0.000636 BFGS: 47 09:11:44 -103.423137 0.000423 BFGS: 48 09:11:44 -103.423137 0.000311 BFGS: 49 09:11:44 -103.423137 0.000195 BFGS: 50 09:11:44 -103.423137 0.000071 BFGS: 51 09:11:44 -103.423137 0.000026 BFGS: 52 09:11:44 -103.423137 0.000010 BFGS: 53 09:11:44 -103.423137 0.000006 BFGS: 54 09:11:44 -103.423137 0.000004 BFGS: 55 09:11:44 -103.423137 0.000002 BFGS: 56 09:11:44 -103.423137 0.000000 BFGS: 57 09:11:44 -103.423137 0.000000 BFGS: 58 09:11:44 -103.423137 0.000000 BFGS: 59 09:11:44 -103.423137 0.000000 Minimization converged after 59 steps. Maximum force component: 4.757841079450209e-09 eV/Angstrom Maximum stress component: 2.56574040231652e-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([[6.878526435458792, 2.571415961432545e-17, -4.897640528750056e-37], [-3.439263217729396, 5.956978633710134, 6.224248582996465e-38], [2.1699456925164403e-36, 1.0004570206480689e-36, 4.3698871553362935]]) forces = [[ 1.68404386e-10 -9.72283177e-11 -3.59827578e-09] [ 2.68031595e-26 1.94456635e-10 -3.59827578e-09] [-1.68404386e-10 -9.72283177e-11 -3.59827578e-09] [-1.68404386e-10 9.72283177e-11 -3.59827578e-09] [ 4.71213464e-26 -1.94456635e-10 -3.59827578e-09] [ 1.68404386e-10 9.72283177e-11 -3.59827578e-09] [-6.78275074e-31 3.91602296e-31 -3.33706741e-09] [ 8.19582381e-31 -2.44751435e-31 -3.33706741e-09] [-4.48186140e-10 2.58760388e-10 4.75784108e-09] [-1.06717071e-26 -5.17520777e-10 4.75784108e-09] [ 4.48186140e-10 2.58760388e-10 4.75784108e-09] [ 4.48186140e-10 -2.58760388e-10 4.75784108e-09] [ 1.06717071e-26 5.17520777e-10 4.75784108e-09] [-4.48186140e-10 -2.58760388e-10 4.75784108e-09] [-3.96755759e-09 2.29067044e-09 -4.72094811e-11] [ 1.85078906e-25 -4.58134089e-09 -4.72094811e-11] [ 3.96755759e-09 2.29067044e-09 -4.72094811e-11] [ 3.96755759e-09 -2.29067044e-09 -4.72094811e-11] [-1.85078906e-25 4.58134089e-09 -4.72094811e-11] [-3.96755759e-09 -2.29067044e-09 -4.72094811e-11]] stress = [-8.18731764e-12 -8.18731764e-12 2.56574040e-10 2.95940370e-33 7.51789510e-34 2.07911464e-27] energy per atom = -5.171156870619996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0