element(s): ['C'] AFLOW prototype label: A_hP2_191_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.4677', '1.6162824'] Parameter values for parameter set 1: ['2.4647', '1.3417049'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]] ========================================= Step Time Energy fmax BFGS: 0 17:58:50 -14.776153 0.325905 BFGS: 1 17:58:50 -14.778799 0.191439 BFGS: 2 17:58:50 -14.780610 0.121693 BFGS: 3 17:58:50 -14.780856 0.120664 BFGS: 4 17:58:50 -14.785789 0.131446 BFGS: 5 17:58:50 -14.789352 0.160681 BFGS: 6 17:58:50 -14.791252 0.120972 BFGS: 7 17:58:50 -14.791648 0.050990 BFGS: 8 17:58:50 -14.791738 0.000552 BFGS: 9 17:58:50 -14.791738 0.000028 BFGS: 10 17:58:50 -14.791738 0.000000 BFGS: 11 17:58:50 -14.791738 0.000000 Minimization converged after 11 steps. Maximum force component: 1.937103786729723e-30 eV/Angstrom Maximum stress component: 2.1350949887791706e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 4.55374789e-53] [6.66666663e-01 3.33333337e-01 0.00000000e+00]] cellpar = Cell([[2.455570777952309, 3.473508829949647e-18, -8.81045102311027e-40], [-1.2277853889761545, 2.1265866744974176, -3.836043848638014e-37], [-1.3202040402412866e-36, -1.8535827143451878e-37, 3.668358424742354]]) forces = [[ 6.45701262e-31 5.59193696e-31 2.04263728e-52] [-1.93710379e-30 -5.59193696e-31 1.02131864e-52]] stress = [-5.28359759e-14 -5.28359759e-14 2.13509499e-13 8.30941554e-49 2.56475980e-49 -1.35689622e-29] energy per atom = -7.395869083830116 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.33333333 0.66666667 0. ]] spacegroup = 191 cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]] ========================================= Step Time Energy fmax BFGS: 0 17:58:51 -14.760764 0.323753 BFGS: 1 17:58:51 -14.762654 0.315289 BFGS: 2 17:58:51 -14.772470 0.286746 BFGS: 3 17:58:51 -14.776420 0.328727 BFGS: 4 17:58:51 -14.784546 0.278603 BFGS: 5 17:58:51 -14.790105 0.142829 BFGS: 6 17:58:51 -14.791702 0.016996 BFGS: 7 17:58:51 -14.791737 0.001246 BFGS: 8 17:58:51 -14.791738 0.001322 BFGS: 9 17:58:51 -14.791738 0.000405 BFGS: 10 17:58:51 -14.791738 0.000039 BFGS: 11 17:58:51 -14.791738 0.000001 BFGS: 12 17:58:51 -14.791738 0.000000 BFGS: 13 17:58:51 -14.791738 0.000000 Minimization converged after 13 steps. Maximum force component: 6.457012622215005e-31 eV/Angstrom Maximum stress component: 2.0585653267014158e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00] [6.66666663e-01 3.33333337e-01 1.83863131e-35]] cellpar = Cell([[2.4555707778696316, -9.595646981441771e-19, -1.0047777930893533e-37], [-1.2277853889348158, 2.1265866744258144, -1.3522342119875663e-37], [7.459428237364462e-37, -1.2834701416223574e-36, 3.668358424872245]]) forces = [[ 6.45701262e-31 -2.52321025e-49 -3.26821965e-51] [-6.45701262e-31 2.52321025e-49 1.63410982e-51]] stress = [-2.05856533e-10 -2.05856533e-10 4.12565804e-12 -8.77241621e-47 3.64654849e-47 -3.14446848e-26] energy per atom = -7.395869083830113 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0