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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 15:28:49 38.767284 83.802142 BFGS: 1 15:28:49 30.872536 74.263062 BFGS: 2 15:28:49 23.882361 65.693666 BFGS: 3 15:28:49 17.704718 57.997156 BFGS: 4 15:28:49 12.256742 51.086581 BFGS: 5 15:28:49 7.463817 44.883795 BFGS: 6 15:28:49 3.258740 39.318538 BFGS: 7 15:28:49 -0.419028 34.327614 BFGS: 8 15:28:49 -3.624025 29.854155 BFGS: 9 15:28:49 -6.405395 25.846971 BFGS: 10 15:28:49 -8.807420 22.259962 BFGS: 11 15:28:49 -10.870005 19.051603 BFGS: 12 15:28:49 -12.629111 16.184470 BFGS: 13 15:28:49 -14.117145 13.624831 BFGS: 14 15:28:49 -15.363310 11.342271 BFGS: 15 15:28:49 -16.393918 9.309356 BFGS: 16 15:28:49 -17.232675 7.501337 BFGS: 17 15:28:49 -17.900935 5.895881 BFGS: 18 15:28:49 -18.417929 4.472833 BFGS: 19 15:28:49 -18.800973 3.213995 BFGS: 20 15:28:49 -19.065652 2.102939 BFGS: 21 15:28:49 -19.225991 1.124829 BFGS: 22 15:28:49 -19.294602 0.266267 BFGS: 23 15:28:49 -19.299051 0.022361 BFGS: 24 15:28:49 -19.299083 0.000505 BFGS: 25 15:28:49 -19.299083 0.000001 BFGS: 26 15:28:49 -19.299083 0.000000 Minimization converged after 26 steps. Maximum force component: 8.985956358705967e-31 eV/Angstrom Maximum stress component: 3.1281589947452775e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[5.05296052e-35 5.24113710e-35 2.50000000e-01] [3.12225988e-35 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([[3.1567811998014674, -1.3788282820572036e-16, 1.1602363977987873e-36], [-1.5783905999007337, 2.7338527132171904, 5.857939732218148e-37], [-4.5241816322077186e-36, 2.109692962921857e-35, 8.333199999999998]]) forces = [[ 2.07521773e-31 -9.06419772e-48 7.62720946e-68] [-1.03760886e-31 -1.79719127e-31 -1.14781258e-67] [-2.07521773e-31 9.06419772e-48 -5.28285822e-65] [ 8.30087092e-31 -8.98595636e-31 2.62980174e-65]] stress = [-3.12815899e-12 -3.12815899e-12 -3.67615266e-64 -2.61649511e-45 4.54392109e-45 7.30656117e-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