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 15:53:53 -48.497127 0.1841 BFGS: 1 15:53:53 -48.497911 0.1847 BFGS: 2 15:53:53 -48.504917 0.1945 BFGS: 3 15:53:53 -48.506496 0.1987 BFGS: 4 15:53:53 -48.513832 0.2716 BFGS: 5 15:53:53 -48.521455 0.3402 BFGS: 6 15:53:53 -48.542320 0.2480 BFGS: 7 15:53:53 -48.554952 0.2656 BFGS: 8 15:53:53 -48.568890 0.2829 BFGS: 9 15:53:53 -48.583643 0.2989 BFGS: 10 15:53:54 -48.599096 0.3121 BFGS: 11 15:53:54 -48.615065 0.3207 BFGS: 12 15:53:54 -48.631229 0.3212 BFGS: 13 15:53:54 -48.647034 0.3083 BFGS: 14 15:53:54 -48.661684 0.2730 BFGS: 15 15:53:54 -48.673762 0.2039 BFGS: 16 15:53:54 -48.681498 0.1022 BFGS: 17 15:53:54 -48.684246 0.0161 BFGS: 18 15:53:54 -48.684367 0.0081 BFGS: 19 15:53:54 -48.684422 0.0033 BFGS: 20 15:53:54 -48.684437 0.0020 BFGS: 21 15:53:54 -48.684453 0.0031 BFGS: 22 15:53:54 -48.685308 0.0389 BFGS: 23 15:53:55 -48.688710 0.0959 BFGS: 24 15:53:55 -48.694972 0.1528 BFGS: 25 15:53:55 -48.703905 0.2002 BFGS: 26 15:53:55 -48.714622 0.2227 BFGS: 27 15:53:55 -48.725692 0.2150 BFGS: 28 15:53:55 -48.735716 0.1820 BFGS: 29 15:53:55 -48.743608 0.1304 BFGS: 30 15:53:55 -48.748571 0.0669 BFGS: 31 15:53:55 -48.750498 0.0085 BFGS: 32 15:53:55 -48.750533 0.0013 BFGS: 33 15:53:56 -48.750534 0.0009 BFGS: 34 15:53:56 -48.750534 0.0006 BFGS: 35 15:53:56 -48.750534 0.0001 BFGS: 36 15:53:56 -48.750534 0.0000 BFGS: 37 15:53:56 -48.750534 0.0000 BFGS: 38 15:53:56 -48.750534 0.0000 BFGS: 39 15:53:56 -48.750534 0.0000 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