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_KimJungLee_2010_FeNbC__MO_072689718616_001 ==== 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 15:35:51 -14.776153 0.325905 BFGS: 1 15:35:51 -14.778799 0.191439 BFGS: 2 15:35:51 -14.780610 0.121693 BFGS: 3 15:35:51 -14.780856 0.120664 BFGS: 4 15:35:51 -14.785789 0.131446 BFGS: 5 15:35:51 -14.789352 0.160681 BFGS: 6 15:35:51 -14.791252 0.120972 BFGS: 7 15:35:51 -14.791648 0.050990 BFGS: 8 15:35:51 -14.791738 0.000552 BFGS: 9 15:35:51 -14.791738 0.000028 BFGS: 10 15:35:51 -14.791738 0.000000 BFGS: 11 15:35:51 -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 = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.455570777952309, 4.152440829371002e-18, 2.60882474098866e-37], [-1.2277853889761545, 2.1265866744974176, -5.5342439759674e-38], [-2.4634498408088504e-36, -7.595664230885832e-37, 3.668358424742354]]) forces = [[ 6.45701262e-31 5.59193696e-31 4.08527456e-52] [-1.93710379e-30 -5.59193696e-31 -6.12791184e-52]] stress = [-5.28359759e-14 -5.28359759e-14 2.13509499e-13 1.49195507e-48 4.65065130e-49 -1.15450073e-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 15:35:52 -14.760764 0.323753 BFGS: 1 15:35:52 -14.762654 0.315289 BFGS: 2 15:35:52 -14.772470 0.286746 BFGS: 3 15:35:52 -14.776420 0.328727 BFGS: 4 15:35:52 -14.784546 0.278603 BFGS: 5 15:35:52 -14.790105 0.142829 BFGS: 6 15:35:52 -14.791702 0.016996 BFGS: 7 15:35:52 -14.791737 0.001246 BFGS: 8 15:35:53 -14.791738 0.001322 BFGS: 9 15:35:53 -14.791738 0.000405 BFGS: 10 15:35:53 -14.791738 0.000039 BFGS: 11 15:35:53 -14.791738 0.000001 BFGS: 12 15:35:53 -14.791738 0.000000 BFGS: 13 15:35:53 -14.791738 0.000000 Minimization converged after 13 steps. Maximum force component: 2.582805048886003e-30 eV/Angstrom Maximum stress component: 2.058565529168004e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C'] basis = [[0.33333333 0.66666667 0. ] [0.66666666 0.33333334 0. ]] cellpar = Cell([[2.455570777869632, -7.524262419903594e-19, -3.2795399830433956e-37], [-1.227785388934816, 2.1265866744258144, -6.481682454468639e-37], [1.2470765066385255e-36, 1.541390213637598e-36, 3.668358424872245]]) forces = [[-2.58280505e-30 1.11838739e-30 -8.17054912e-52] [ 6.45701262e-31 1.11838739e-30 1.22558237e-51]] stress = [-2.05856553e-10 -2.05856553e-10 4.12566668e-12 7.51355179e-47 6.60511078e-47 5.31985569e-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