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_001 ==== 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 10:56:39 38.767284 83.802142 BFGS: 1 10:56:39 30.872536 74.263062 BFGS: 2 10:56:39 23.882361 65.693666 BFGS: 3 10:56:39 17.704718 57.997156 BFGS: 4 10:56:39 12.256742 51.086581 BFGS: 5 10:56:39 7.463817 44.883795 BFGS: 6 10:56:39 3.258740 39.318538 BFGS: 7 10:56:39 -0.419028 34.327614 BFGS: 8 10:56:39 -3.624025 29.854155 BFGS: 9 10:56:39 -6.405395 25.846971 BFGS: 10 10:56:39 -8.807420 22.259962 BFGS: 11 10:56:39 -10.870005 19.051603 BFGS: 12 10:56:40 -12.629111 16.184470 BFGS: 13 10:56:40 -14.117145 13.624831 BFGS: 14 10:56:40 -15.363310 11.342271 BFGS: 15 10:56:40 -16.393918 9.309356 BFGS: 16 10:56:40 -17.232675 7.501337 BFGS: 17 10:56:40 -17.900935 5.895881 BFGS: 18 10:56:40 -18.417929 4.472833 BFGS: 19 10:56:40 -18.800973 3.213995 BFGS: 20 10:56:40 -19.065652 2.102939 BFGS: 21 10:56:40 -19.225991 1.124829 BFGS: 22 10:56:40 -19.294602 0.266267 BFGS: 23 10:56:40 -19.299051 0.022361 BFGS: 24 10:56:41 -19.299083 0.000505 BFGS: 25 10:56:41 -19.299083 0.000001 BFGS: 26 10:56:41 -19.299083 0.000000 Minimization converged after 26 steps. Maximum force component: 5.188044322625117e-32 eV/Angstrom Maximum stress component: 3.130558562397029e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[2.16655341e-34 0.00000000e+00 2.50000000e-01] [1.64145781e-35 2.38419833e-35 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.156781199801466, -8.148279509349927e-17, -6.533541505509922e-36], [-1.578390599900733, 2.733852713217189, -8.730807374497008e-36], [8.919844204458794e-35, 1.6142432369595197e-34, 8.333199999999998]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.18804432e-32 1.33913732e-48 1.07376156e-67] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.18804432e-32 1.33913732e-48 1.07376156e-67]] stress = [-3.13055856e-12 -3.13055856e-12 -8.71201075e-63 6.06427661e-47 3.35094497e-47 -1.51660261e-29] energy per atom = -4.824770869359897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.