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 15:53:52 -48.511650 0.1935 BFGS: 1 15:53:53 -48.513039 0.1688 BFGS: 2 15:53:53 -48.518292 0.1732 BFGS: 3 15:53:53 -48.518929 0.1739 BFGS: 4 15:53:53 -48.526552 0.1873 BFGS: 5 15:53:53 -48.534517 0.2081 BFGS: 6 15:53:53 -48.543249 0.2519 BFGS: 7 15:53:53 -48.553044 0.2842 BFGS: 8 15:53:53 -48.564053 0.3061 BFGS: 9 15:53:53 -48.576291 0.3194 BFGS: 10 15:53:53 -48.589662 0.3263 BFGS: 11 15:53:53 -48.603994 0.3287 BFGS: 12 15:53:53 -48.619043 0.3284 BFGS: 13 15:53:54 -48.634492 0.3270 BFGS: 14 15:53:54 -48.649913 0.3263 BFGS: 15 15:53:54 -48.664829 0.3262 BFGS: 16 15:53:54 -48.678653 0.3245 BFGS: 17 15:53:54 -48.690642 0.3174 BFGS: 18 15:53:54 -48.700239 0.2964 BFGS: 19 15:53:54 -48.707762 0.2488 BFGS: 20 15:53:54 -48.714030 0.1786 BFGS: 21 15:53:54 -48.719578 0.1147 BFGS: 22 15:53:54 -48.725420 0.0997 BFGS: 23 15:53:54 -48.729383 0.1359 BFGS: 24 15:53:54 -48.730048 0.2147 BFGS: 25 15:53:54 -48.734364 0.0968 BFGS: 26 15:53:55 -48.736934 0.0874 BFGS: 27 15:53:55 -48.740417 0.0598 BFGS: 28 15:53:55 -48.742300 0.0390 BFGS: 29 15:53:55 -48.742638 0.0285 BFGS: 30 15:53:55 -48.742736 0.0153 BFGS: 31 15:53:55 -48.742772 0.0069 BFGS: 32 15:53:55 -48.742777 0.0032 BFGS: 33 15:53:55 -48.742778 0.0003 BFGS: 34 15:53:55 -48.742778 0.0000 BFGS: 35 15:53:55 -48.742778 0.0000 BFGS: 36 15:53:55 -48.742778 0.0000 BFGS: 37 15:53:55 -48.742778 0.0000 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