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 14:28:34 -96.944722 0.2763 BFGS: 1 14:28:34 -96.947368 0.2554 BFGS: 2 14:28:34 -96.967436 0.1507 BFGS: 3 14:28:34 -96.968993 0.1545 BFGS: 4 14:28:34 -96.970490 0.1562 BFGS: 5 14:28:35 -96.980530 0.2485 BFGS: 6 14:28:35 -96.990972 0.3324 BFGS: 7 14:28:35 -97.002291 0.3911 BFGS: 8 14:28:35 -97.014261 0.4341 BFGS: 9 14:28:35 -97.026618 0.4688 BFGS: 10 14:28:35 -97.039093 0.5034 BFGS: 11 14:28:35 -97.051916 0.5238 BFGS: 12 14:28:36 -97.065746 0.4993 BFGS: 13 14:28:36 -97.079318 0.4555 BFGS: 14 14:28:36 -97.091688 0.4234 BFGS: 15 14:28:36 -97.102960 0.4081 BFGS: 16 14:28:36 -97.113411 0.4056 BFGS: 17 14:28:36 -97.123499 0.3987 BFGS: 18 14:28:36 -97.133698 0.3590 BFGS: 19 14:28:37 -97.143303 0.2807 BFGS: 20 14:28:37 -97.150691 0.1748 BFGS: 21 14:28:37 -97.154324 0.0464 BFGS: 22 14:28:37 -97.154527 0.0209 BFGS: 23 14:28:37 -97.154675 0.0047 BFGS: 24 14:28:37 -97.154729 0.0106 BFGS: 25 14:28:38 -97.154741 0.0019 BFGS: 26 14:28:38 -97.154742 0.0000 BFGS: 27 14:28:38 -97.154742 0.0000 BFGS: 28 14:28:38 -97.154742 0.0000 BFGS: 29 14:28:38 -97.154742 0.0000 BFGS: 30 14:28:38 -97.154742 0.0000 BFGS: 31 14:28:38 -97.154742 0.0000 Minimization converged after 31 steps. Maximum force component: 5.673460477446246e-09 eV/Angstrom Maximum stress component: 1.422780171618602e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.48393540e-30 2.96787080e-30 2.50000000e-01] [2.06526238e-30 4.45180620e-30 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.59850654e-01] [6.66666667e-01 3.33333333e-01 3.59850654e-01] [6.66666667e-01 3.33333333e-01 1.40149346e-01] [3.33333333e-01 6.66666667e-01 6.40149346e-01] [3.33333333e-01 6.66666667e-01 1.40173710e-01] [6.66666667e-01 3.33333333e-01 6.40173710e-01] [6.66666667e-01 3.33333333e-01 8.59826290e-01] [3.33333333e-01 6.66666667e-01 3.59826290e-01]] cellpar = Cell([[2.455357857202562, 1.0249075310371145e-17, 1.4757135527553235e-16], [-1.227678928601281, 2.126402279719144, 1.8675123220496806e-15], [2.0861934150232476e-15, 3.0470541191901824e-14, 31.907576763413793]]) forces = [[-1.61411318e-31 -4.58603308e-48 -4.09678384e-33] [ 1.61411318e-31 6.73757902e-49 9.70110608e-48] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.35714982e-49 -7.82455036e-48 -8.19356767e-33] [-3.70943803e-25 -5.41794220e-24 -5.67346048e-09] [-3.70943884e-25 -5.41794206e-24 -5.67346048e-09] [ 3.70944136e-25 5.41794274e-24 5.67346048e-09] [ 3.70944852e-25 5.41794150e-24 5.67346048e-09] [-3.32988674e-25 -4.86357686e-24 -5.09295045e-09] [-3.32988412e-25 -4.86357676e-24 -5.09295045e-09] [ 3.32988190e-25 4.86357770e-24 5.09295045e-09] [ 3.32988755e-25 4.86357784e-24 5.09295045e-09]] stress = [ 1.42278017e-10 1.42278017e-10 4.89504295e-11 -1.80559456e-25 -1.22444901e-26 -1.49368394e-25] energy per atom = -0.7018779656234102 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0