element(s): ['C'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4675532', '5.0459694', '0.83331463'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0. 0.33331463]] spacegroup = 166 cell = [[2.4676, 0, 0], [-1.2338, 2.1370042863785, 0], [0, 0, 12.4512]] ========================================= Step Time Energy fmax BFGS: 0 16:48:30 -48.497127 0.184118 BFGS: 1 16:48:30 -48.497911 0.184668 BFGS: 2 16:48:30 -48.504917 0.194535 BFGS: 3 16:48:30 -48.506496 0.198733 BFGS: 4 16:48:30 -48.513832 0.271643 BFGS: 5 16:48:31 -48.521455 0.340157 BFGS: 6 16:48:31 -48.542320 0.248004 BFGS: 7 16:48:31 -48.554952 0.265578 BFGS: 8 16:48:31 -48.568890 0.282942 BFGS: 9 16:48:31 -48.583643 0.298904 BFGS: 10 16:48:31 -48.599096 0.312144 BFGS: 11 16:48:31 -48.615065 0.320655 BFGS: 12 16:48:31 -48.631229 0.321184 BFGS: 13 16:48:31 -48.647034 0.308306 BFGS: 14 16:48:31 -48.661684 0.272997 BFGS: 15 16:48:31 -48.673762 0.203858 BFGS: 16 16:48:32 -48.681498 0.102158 BFGS: 17 16:48:32 -48.684246 0.016118 BFGS: 18 16:48:32 -48.684367 0.008053 BFGS: 19 16:48:32 -48.684422 0.003289 BFGS: 20 16:48:32 -48.684437 0.001998 BFGS: 21 16:48:32 -48.684453 0.003130 BFGS: 22 16:48:32 -48.685308 0.038941 BFGS: 23 16:48:32 -48.688710 0.095867 BFGS: 24 16:48:32 -48.694972 0.152825 BFGS: 25 16:48:32 -48.703905 0.200238 BFGS: 26 16:48:32 -48.714622 0.222664 BFGS: 27 16:48:32 -48.725692 0.214992 BFGS: 28 16:48:33 -48.735716 0.182011 BFGS: 29 16:48:33 -48.743608 0.130391 BFGS: 30 16:48:33 -48.748571 0.066894 BFGS: 31 16:48:33 -48.750498 0.008529 BFGS: 32 16:48:33 -48.750533 0.001348 BFGS: 33 16:48:33 -48.750534 0.000867 BFGS: 34 16:48:33 -48.750534 0.000593 BFGS: 35 16:48:33 -48.750534 0.000057 BFGS: 36 16:48:34 -48.750534 0.000006 BFGS: 37 16:48:34 -48.750534 0.000000 BFGS: 38 16:48:34 -48.750534 0.000000 BFGS: 39 16:48:34 -48.750534 0.000000 Minimization converged after 39 steps. Maximum force component: 6.484403791621155e-10 eV/Angstrom Maximum stress component: 2.387723970588022e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 3.33594491e-01] [0.00000000e+00 1.00000000e+00 6.66405509e-01] [6.66666667e-01 3.33333333e-01 6.66927825e-01] [6.66666667e-01 3.33333333e-01 9.99738842e-01] [3.33333333e-01 6.66666667e-01 2.61157925e-04] [3.33333333e-01 6.66666667e-01 3.33072175e-01]] cellpar = Cell([[2.462418588934204, -2.823681977376707e-17, -5.970564447588423e-16], [-1.231209294467102, 2.1325170527680544, -3.0315722132719833e-15], [-2.941835581407302e-15, -1.8607114308582256e-14, 9.749050089777123]]) forces = [[ 1.95670560e-25 1.23761845e-24 -6.48440379e-10] [-1.95670587e-25 -1.23761780e-24 6.48440379e-10] [ 1.95671018e-25 1.23761854e-24 -6.48440379e-10] [-1.95671612e-25 -1.23761808e-24 6.48440379e-10] [ 1.95670856e-25 1.23761882e-24 -6.48440379e-10] [-1.95671831e-25 -1.23761752e-24 6.48440379e-10]] stress = [ 2.38772397e-10 2.38772397e-10 -4.16748711e-11 3.36090354e-25 1.56436222e-25 5.38380844e-26] energy per atom = -0.7625304853599649 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0