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_2019v3_C__MO_714772088128_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 -48.511650 0.193525 BFGS: 1 16:48:30 -48.513039 0.168785 BFGS: 2 16:48:30 -48.518292 0.173210 BFGS: 3 16:48:30 -48.518929 0.173879 BFGS: 4 16:48:31 -48.526552 0.187308 BFGS: 5 16:48:31 -48.534517 0.208051 BFGS: 6 16:48:31 -48.543249 0.251851 BFGS: 7 16:48:31 -48.553044 0.284177 BFGS: 8 16:48:31 -48.564053 0.306084 BFGS: 9 16:48:31 -48.576291 0.319440 BFGS: 10 16:48:31 -48.589662 0.326318 BFGS: 11 16:48:31 -48.603994 0.328693 BFGS: 12 16:48:31 -48.619043 0.328359 BFGS: 13 16:48:31 -48.634492 0.326993 BFGS: 14 16:48:32 -48.649913 0.326322 BFGS: 15 16:48:32 -48.664829 0.326192 BFGS: 16 16:48:32 -48.678653 0.324530 BFGS: 17 16:48:32 -48.690642 0.317444 BFGS: 18 16:48:32 -48.700239 0.296433 BFGS: 19 16:48:32 -48.707762 0.248796 BFGS: 20 16:48:32 -48.714030 0.178635 BFGS: 21 16:48:32 -48.719578 0.114707 BFGS: 22 16:48:32 -48.725420 0.099668 BFGS: 23 16:48:32 -48.729383 0.135875 BFGS: 24 16:48:32 -48.730048 0.214651 BFGS: 25 16:48:33 -48.734364 0.096821 BFGS: 26 16:48:33 -48.736934 0.087414 BFGS: 27 16:48:33 -48.740417 0.059797 BFGS: 28 16:48:33 -48.742300 0.039024 BFGS: 29 16:48:33 -48.742638 0.028469 BFGS: 30 16:48:33 -48.742736 0.015295 BFGS: 31 16:48:33 -48.742772 0.006914 BFGS: 32 16:48:33 -48.742777 0.003239 BFGS: 33 16:48:33 -48.742778 0.000254 BFGS: 34 16:48:33 -48.742778 0.000024 BFGS: 35 16:48:33 -48.742778 0.000001 BFGS: 36 16:48:34 -48.742778 0.000000 BFGS: 37 16:48:34 -48.742778 0.000000 Minimization converged after 37 steps. Maximum force component: 1.5976079276914827e-10 eV/Angstrom Maximum stress component: 6.962497421251176e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.85333616e-31 3.33547479e-01] [0.00000000e+00 1.00000000e+00 6.66452521e-01] [6.66666667e-01 3.33333333e-01 6.66880812e-01] [6.66666667e-01 3.33333333e-01 9.99785855e-01] [3.33333333e-01 6.66666667e-01 2.14145363e-04] [3.33333333e-01 6.66666667e-01 3.33119188e-01]] cellpar = Cell([[2.4574551895913817, -1.75837446782361e-17, -2.218045456754707e-16], [-1.2287275947956908, 2.128218622848042, -1.4529667143201131e-15], [-1.707622374668957e-15, -9.822075441573992e-15, 9.947002617205]]) forces = [[-2.74267866e-26 -1.57754219e-25 1.59760793e-10] [ 2.74269482e-26 1.57753939e-25 -1.59760793e-10] [-2.74269482e-26 -1.57753939e-25 1.59760793e-10] [ 2.74267866e-26 1.57754033e-25 -1.59760793e-10] [-2.74268943e-26 -1.57753846e-25 1.59760793e-10] [ 2.74267328e-26 1.57754126e-25 -1.59760793e-10]] stress = [ 6.96249742e-11 6.96249742e-11 -4.36257635e-12 6.19997079e-26 1.76991907e-26 -8.86681535e-26] energy per atom = -0.8100710150538207 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0