element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 17:43:43 -96.944722 0.276335 BFGS: 1 17:43:43 -96.947368 0.255439 BFGS: 2 17:43:43 -96.967436 0.150735 BFGS: 3 17:43:43 -96.968993 0.154471 BFGS: 4 17:43:44 -96.970490 0.156238 BFGS: 5 17:43:44 -96.980530 0.248523 BFGS: 6 17:43:44 -96.990972 0.332402 BFGS: 7 17:43:44 -97.002291 0.391110 BFGS: 8 17:43:45 -97.014261 0.434133 BFGS: 9 17:43:45 -97.026618 0.468777 BFGS: 10 17:43:45 -97.039093 0.503448 BFGS: 11 17:43:45 -97.051916 0.523804 BFGS: 12 17:43:46 -97.065746 0.499314 BFGS: 13 17:43:46 -97.079318 0.455530 BFGS: 14 17:43:46 -97.091688 0.423400 BFGS: 15 17:43:47 -97.102960 0.408096 BFGS: 16 17:43:47 -97.113411 0.405648 BFGS: 17 17:43:47 -97.123499 0.398725 BFGS: 18 17:43:48 -97.133698 0.358991 BFGS: 19 17:43:48 -97.143303 0.280743 BFGS: 20 17:43:48 -97.150691 0.174815 BFGS: 21 17:43:48 -97.154324 0.046367 BFGS: 22 17:43:49 -97.154527 0.020932 BFGS: 23 17:43:49 -97.154675 0.004687 BFGS: 24 17:43:49 -97.154729 0.010608 BFGS: 25 17:43:49 -97.154741 0.001893 BFGS: 26 17:43:50 -97.154742 0.000027 BFGS: 27 17:43:50 -97.154742 0.000016 BFGS: 28 17:43:51 -97.154742 0.000010 BFGS: 29 17:43:51 -97.154742 0.000001 BFGS: 30 17:43:51 -97.154742 0.000000 BFGS: 31 17:43:52 -97.154742 0.000000 Minimization converged after 31 steps. Maximum force component: 5.673476467691083e-09 eV/Angstrom Maximum stress component: 1.4227796703363828e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0. 0. 0.25 ] [0. 0. 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33333333 0.66666667 0.85985065] [0.66666667 0.33333333 0.35985065] [0.66666667 0.33333333 0.14014935] [0.33333333 0.66666667 0.64014935] [0.33333333 0.66666667 0.14017371] [0.66666667 0.33333333 0.64017371] [0.66666667 0.33333333 0.85982629] [0.33333333 0.66666667 0.35982629]] cellpar = Cell([[2.4553578572025625, 1.5941334140183619e-18, 1.6850092205445942e-17], [-1.2276789286012812, 2.126402279719144, 1.6169679139839486e-15], [3.5299247550627184e-16, 2.5705266536434672e-14, 31.907576763413957]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.03528296e-31 1.39786302e-31 4.91614060e-32] [ 4.43881126e-31 -2.09679453e-31 -1.57229950e-46] [-6.27654640e-26 -4.57064597e-24 -5.67347647e-09] [-6.27659684e-26 -4.57064530e-24 -5.67347647e-09] [ 6.27655043e-26 4.57064597e-24 5.67347647e-09] [ 6.27659684e-26 4.57064530e-24 5.67347647e-09] [-5.63429588e-26 -4.10297775e-24 -5.09296678e-09] [-5.63428403e-26 -4.10297775e-24 -5.09296678e-09] [ 5.63433006e-26 4.10297776e-24 5.09296678e-09] [ 5.63429613e-26 4.10297754e-24 5.09296678e-09]] stress = [ 1.42277967e-10 1.42277967e-10 4.89503548e-11 -1.74500248e-25 3.69950141e-26 2.46475758e-26] energy per atom = -0.7018779656234114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0