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 16:15:21 38.767284 83.802136 BFGS: 1 16:15:21 30.872536 74.263056 BFGS: 2 16:15:21 23.882361 65.693661 BFGS: 3 16:15:21 17.704718 57.997152 BFGS: 4 16:15:21 12.256742 51.086577 BFGS: 5 16:15:21 7.463817 44.883791 BFGS: 6 16:15:21 3.258740 39.318535 BFGS: 7 16:15:21 -0.419028 34.327611 BFGS: 8 16:15:21 -3.624025 29.854153 BFGS: 9 16:15:21 -6.405395 25.846969 BFGS: 10 16:15:21 -8.807420 22.259961 BFGS: 11 16:15:21 -10.870005 19.051601 BFGS: 12 16:15:21 -12.629111 16.184469 BFGS: 13 16:15:21 -14.117145 13.624830 BFGS: 14 16:15:21 -15.363310 11.342270 BFGS: 15 16:15:21 -16.393918 9.309355 BFGS: 16 16:15:21 -17.232675 7.501336 BFGS: 17 16:15:21 -17.900935 5.895881 BFGS: 18 16:15:21 -18.417929 4.472832 BFGS: 19 16:15:21 -18.800973 3.213995 BFGS: 20 16:15:21 -19.065652 2.102939 BFGS: 21 16:15:21 -19.225991 1.124829 BFGS: 22 16:15:21 -19.294602 0.266267 BFGS: 23 16:15:21 -19.299051 0.022361 BFGS: 24 16:15:21 -19.299083 0.000505 BFGS: 25 16:15:21 -19.299083 0.000001 BFGS: 26 16:15:21 -19.299083 0.000000 Minimization converged after 26 steps. Maximum force component: 2.2049188371156818e-30 eV/Angstrom Maximum stress component: 3.1281871636049685e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 4.41319762e-35 2.50000000e-01] [6.70795837e-35 1.19449803e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.1567811998014763, -5.0933191460075774e-17, -9.664658285874937e-36], [-1.5783905999007382, 2.733852713217198, 1.1338760895700094e-35], [1.3470662289081897e-34, -1.2053131705828096e-34, 8.333199999999998]]) forces = [[-2.20491884e-30 9.43525418e-31 4.31014503e-64] [ 2.17897862e-30 -8.98595636e-31 -8.52846636e-64] [ 2.20491884e-30 -9.43525418e-31 -4.31014503e-64] [-2.17897862e-30 8.98595636e-31 8.52846636e-64]] stress = [-3.12818716e-12 -3.12818716e-12 -2.94428518e-81 -4.52460662e-47 5.05673125e-47 8.66545115e-28] 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