element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:41:51 -116.057677 2.132677 BFGS: 1 16:41:51 -116.441140 0.573577 BFGS: 2 16:41:51 -116.501154 0.254083 BFGS: 3 16:41:51 -116.510741 0.190970 BFGS: 4 16:41:51 -116.514231 0.168274 BFGS: 5 16:41:51 -116.516323 0.147254 BFGS: 6 16:41:51 -116.518084 0.123980 BFGS: 7 16:41:51 -116.520251 0.091409 BFGS: 8 16:41:51 -116.522651 0.089512 BFGS: 9 16:41:51 -116.524428 0.068023 BFGS: 10 16:41:51 -116.525114 0.028168 BFGS: 11 16:41:51 -116.525275 0.024770 BFGS: 12 16:41:51 -116.525320 0.024455 BFGS: 13 16:41:51 -116.525359 0.024020 BFGS: 14 16:41:51 -116.525401 0.022727 BFGS: 15 16:41:51 -116.525457 0.019311 BFGS: 16 16:41:52 -116.525528 0.017257 BFGS: 17 16:41:52 -116.525589 0.011219 BFGS: 18 16:41:52 -116.525614 0.004666 BFGS: 19 16:41:52 -116.525618 0.003121 BFGS: 20 16:41:52 -116.525619 0.002856 BFGS: 21 16:41:52 -116.525620 0.002596 BFGS: 22 16:41:52 -116.525621 0.002311 BFGS: 23 16:41:52 -116.525623 0.002608 BFGS: 24 16:41:52 -116.525625 0.001807 BFGS: 25 16:41:52 -116.525625 0.000550 BFGS: 26 16:41:52 -116.525625 0.000050 BFGS: 27 16:41:52 -116.525625 0.000005 BFGS: 28 16:41:52 -116.525625 0.000000 BFGS: 29 16:41:52 -116.525625 0.000000 BFGS: 30 16:41:52 -116.525625 0.000000 BFGS: 31 16:41:52 -116.525625 0.000000 Minimization converged after 31 steps. Maximum force component: 2.084803647425804e-09 eV/Angstrom Maximum stress component: 2.015591050600039e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.80247269e-01 1.63600491e-01 1.04233746e-36] [8.19752731e-01 8.36399509e-01 0.00000000e+00] [8.19752731e-01 1.63600491e-01 5.07249928e-36] [1.80247269e-01 8.36399509e-01 0.00000000e+00] [6.80247269e-01 6.63600491e-01 1.81271790e-37] [3.19752731e-01 3.36399509e-01 0.00000000e+00] [3.19752731e-01 6.63600491e-01 5.95312124e-36] [6.80247269e-01 3.36399509e-01 0.00000000e+00] [1.92854646e-01 4.08407979e-01 5.00000000e-01] [8.07145354e-01 5.91592021e-01 5.00000000e-01] [8.07145354e-01 4.08407979e-01 5.00000000e-01] [1.92854646e-01 5.91592021e-01 5.00000000e-01] [6.92854646e-01 9.08407979e-01 5.00000000e-01] [3.07145354e-01 9.15920211e-02 5.00000000e-01] [3.07145354e-01 9.08407979e-01 5.00000000e-01] [6.92854646e-01 9.15920211e-02 5.00000000e-01]] cellpar = Cell([[4.256714920414069, 7.54346886038885e-37, 0.0], [-3.7288791129089375e-36, 8.724073055398296, 0.0], [0.0, 0.0, 2.5013183823540874]]) forces = [[ 1.81395503e-09 5.09656762e-10 0.00000000e+00] [-1.81395503e-09 -5.09656762e-10 0.00000000e+00] [-1.81395503e-09 5.09656762e-10 0.00000000e+00] [ 1.81395503e-09 -5.09656762e-10 0.00000000e+00] [ 1.81395503e-09 5.09656762e-10 0.00000000e+00] [-1.81395503e-09 -5.09656762e-10 0.00000000e+00] [-1.81395503e-09 5.09656762e-10 0.00000000e+00] [ 1.81395503e-09 -5.09656762e-10 0.00000000e+00] [ 2.08480365e-09 -2.04939954e-09 0.00000000e+00] [-2.08480365e-09 2.04939954e-09 0.00000000e+00] [-2.08480365e-09 -2.04939954e-09 -3.08311294e-32] [ 2.08480365e-09 2.04939954e-09 0.00000000e+00] [ 2.08480365e-09 -2.04939954e-09 0.00000000e+00] [-2.08480365e-09 2.04939954e-09 0.00000000e+00] [-2.08480365e-09 -2.04939954e-09 -6.16622589e-32] [ 2.08480365e-09 2.04939954e-09 0.00000000e+00]] stress = [ 2.01559105e-10 6.44209675e-11 -1.59973311e-10 0.00000000e+00 0.00000000e+00 1.32765915e-33] energy per atom = -7.282851569558149 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0