element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:28:19 38.767284 83.802136 BFGS: 1 15:28:19 30.872536 74.263056 BFGS: 2 15:28:19 23.882361 65.693661 BFGS: 3 15:28:20 17.704718 57.997152 BFGS: 4 15:28:20 12.256742 51.086577 BFGS: 5 15:28:20 7.463817 44.883791 BFGS: 6 15:28:20 3.258740 39.318535 BFGS: 7 15:28:20 -0.419028 34.327611 BFGS: 8 15:28:20 -3.624025 29.854153 BFGS: 9 15:28:20 -6.405395 25.846969 BFGS: 10 15:28:20 -8.807420 22.259961 BFGS: 11 15:28:20 -10.870005 19.051601 BFGS: 12 15:28:20 -12.629111 16.184469 BFGS: 13 15:28:20 -14.117145 13.624830 BFGS: 14 15:28:20 -15.363310 11.342270 BFGS: 15 15:28:20 -16.393918 9.309355 BFGS: 16 15:28:20 -17.232675 7.501336 BFGS: 17 15:28:20 -17.900935 5.895881 BFGS: 18 15:28:20 -18.417929 4.472832 BFGS: 19 15:28:20 -18.800973 3.213995 BFGS: 20 15:28:20 -19.065652 2.102939 BFGS: 21 15:28:20 -19.225991 1.124829 BFGS: 22 15:28:20 -19.294602 0.266267 BFGS: 23 15:28:20 -19.299051 0.022361 BFGS: 24 15:28:20 -19.299083 0.000505 BFGS: 25 15:28:20 -19.299083 0.000001 BFGS: 26 15:28:20 -19.299083 0.000000 Minimization converged after 26 steps. Maximum force component: 3.942913685195099e-30 eV/Angstrom Maximum stress component: 3.1312348927322435e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 9.45450030e-35 2.50000000e-01] [1.18867215e-34 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.1567811998014736, 2.6687750508415942e-17, -5.504023364612003e-36], [-1.5783905999007368, 2.733852713217197, 6.144153445119404e-36], [6.762000345246616e-35, -5.582610648350139e-35, 8.333199999999998]]) forces = [[-3.94291369e-30 2.51606778e-30 6.27489151e-65] [ 3.63163103e-30 -1.97691040e-30 -8.78488443e-66] [ 3.94291369e-30 -2.51606778e-30 1.48260325e-64] [-3.63163103e-30 1.97691040e-30 8.78488443e-66]] stress = [-3.13123489e-12 -3.13123489e-12 -6.93511862e-82 -2.09768939e-47 2.54085002e-47 2.18460394e-27] energy per atom = -4.824770869359897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0