element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:44:55 -226.980589 0.8646 BFGS: 1 15:44:56 -227.014350 0.8688 BFGS: 2 15:44:57 -227.145730 0.8841 BFGS: 3 15:44:58 -227.271163 0.8953 BFGS: 4 15:45:00 -227.391336 0.8993 BFGS: 5 15:45:01 -227.505952 0.8927 BFGS: 6 15:45:02 -227.614133 0.8732 BFGS: 7 15:45:03 -227.715059 0.8406 BFGS: 8 15:45:05 -227.808571 0.7972 BFGS: 9 15:45:06 -227.895248 0.7460 BFGS: 10 15:45:07 -227.975897 0.6889 BFGS: 11 15:45:08 -228.051001 0.6262 BFGS: 12 15:45:09 -228.120577 0.5570 BFGS: 13 15:45:10 -228.184376 0.4806 BFGS: 14 15:45:11 -228.242171 0.4631 BFGS: 15 15:45:13 -228.294008 0.4528 BFGS: 16 15:45:15 -228.340354 0.4323 BFGS: 17 15:45:16 -228.382082 0.3985 BFGS: 18 15:45:18 -228.420190 0.3462 BFGS: 19 15:45:20 -228.455074 0.2653 BFGS: 20 15:45:21 -228.483607 0.1379 BFGS: 21 15:45:22 -228.493426 0.1300 BFGS: 22 15:45:24 -228.503605 0.0771 BFGS: 23 15:45:25 -228.505012 0.0475 BFGS: 24 15:45:26 -228.505172 0.0407 BFGS: 25 15:45:27 -228.505289 0.0374 BFGS: 26 15:45:29 -228.505432 0.0351 BFGS: 27 15:45:30 -228.505538 0.0350 BFGS: 28 15:45:32 -228.505679 0.0353 BFGS: 29 15:45:33 -228.505941 0.0346 BFGS: 30 15:45:34 -228.506442 0.0335 BFGS: 31 15:45:35 -228.507122 0.0360 BFGS: 32 15:45:36 -228.507609 0.0253 BFGS: 33 15:45:37 -228.507768 0.0120 BFGS: 34 15:45:38 -228.507799 0.0067 BFGS: 35 15:45:39 -228.507812 0.0045 BFGS: 36 15:45:40 -228.507821 0.0021 BFGS: 37 15:45:41 -228.507823 0.0009 BFGS: 38 15:45:42 -228.507824 0.0008 BFGS: 39 15:45:44 -228.507824 0.0007 BFGS: 40 15:45:44 -228.507824 0.0004 BFGS: 41 15:45:45 -228.507824 0.0002 BFGS: 42 15:45:46 -228.507825 0.0001 BFGS: 43 15:45:47 -228.507825 0.0001 BFGS: 44 15:45:48 -228.507825 0.0001 BFGS: 45 15:45:49 -228.507825 0.0000 BFGS: 46 15:45:50 -228.507825 0.0000 BFGS: 47 15:45:51 -228.507825 0.0000 BFGS: 48 15:45:52 -228.507825 0.0000 BFGS: 49 15:45:53 -228.507825 0.0000 Minimization converged after 49 steps. Maximum force component: 1.4772314765497706e-09 eV/Angstrom Maximum stress component: 1.2231643355506104e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25206433e-01] [0.00000000e+00 1.01731947e-16 4.74793567e-01] [6.66666667e-01 3.33333333e-01 8.58539766e-01] [6.66666667e-01 3.33333333e-01 8.08126901e-01] [3.33333333e-01 6.66666667e-01 1.91873099e-01] [3.33333333e-01 6.66666667e-01 1.41460234e-01] [7.38768470e-18 0.00000000e+00 6.07996497e-01] [0.00000000e+00 1.01731947e-16 3.92003503e-01] [6.66666667e-01 3.33333333e-01 9.41329831e-01] [6.66666667e-01 3.33333333e-01 7.25336836e-01] [3.33333333e-01 6.66666667e-01 2.74663164e-01] [3.33333333e-01 6.66666667e-01 5.86701694e-02] [1.17652012e-17 0.00000000e+00 6.58176788e-01] [0.00000000e+00 1.01731947e-16 3.41823212e-01] [6.66666667e-01 3.33333333e-01 9.91510121e-01] [6.66666667e-01 3.33333333e-01 6.75156545e-01] [3.33333333e-01 6.66666667e-01 3.24843455e-01] [3.33333333e-01 6.66666667e-01 8.48987854e-03] [0.00000000e+00 0.00000000e+00 8.74650726e-01] [0.00000000e+00 0.00000000e+00 1.25349274e-01] [6.66666667e-01 3.33333333e-01 2.07984059e-01] [6.66666667e-01 3.33333333e-01 4.58682608e-01] [3.33333333e-01 6.66666667e-01 5.41317392e-01] [3.33333333e-01 6.66666667e-01 7.92015941e-01] [0.00000000e+00 0.00000000e+00 9.25338087e-01] [0.00000000e+00 0.00000000e+00 7.46619134e-02] [6.66666667e-01 3.33333333e-01 2.58671420e-01] [6.66666667e-01 3.33333333e-01 4.07995247e-01] [3.33333333e-01 6.66666667e-01 5.92004753e-01] [3.33333333e-01 6.66666667e-01 7.41328580e-01]] cellpar = Cell([[2.598382432134838, -4.070721807618266e-17, -8.025848211878485e-17], [-1.2991912160674186, 2.2502651949759658, 8.053389906344221e-17], [-1.2271801266887687e-15, 5.802855571142822e-16, 31.762256414720923]]) forces = [[ 1.74226036e-26 -8.23850474e-27 -4.50938517e-10] [-1.74227816e-26 8.23841845e-27 4.50938517e-10] [ 1.74225680e-26 -8.23844310e-27 -4.50938517e-10] [-1.74226250e-26 8.23844310e-27 4.50938517e-10] [ 1.74226819e-26 -8.23854172e-27 -4.50938517e-10] [-1.74225823e-26 8.23841845e-27 4.50938517e-10] [ 4.47353108e-26 -2.11535500e-26 -1.15785281e-09] [-4.47352681e-26 2.11536240e-26 1.15785281e-09] [ 4.47352681e-26 -2.11536240e-26 -1.15785281e-09] [-4.47353535e-26 2.11536733e-26 1.15785281e-09] [ 4.47352965e-26 -2.11535747e-26 -1.15785281e-09] [-4.47353535e-26 2.11536733e-26 1.15785281e-09] [ 2.43757502e-26 -1.15262955e-26 -6.30903669e-10] [-2.43758925e-26 1.15263449e-26 6.30903669e-10] [ 2.43757644e-26 -1.15263202e-26 -6.30903669e-10] [-2.43758356e-26 1.15263449e-26 6.30903669e-10] [ 2.43757502e-26 -1.15262955e-26 -6.30903669e-10] [-2.43758356e-26 1.15263449e-26 6.30903669e-10] [-2.07947647e-26 9.83309493e-27 5.38217283e-10] [ 2.07945655e-26 -9.83304562e-27 -5.38217283e-10] [-2.07946793e-26 9.83304562e-27 5.38217283e-10] [ 2.07946509e-26 -9.83309493e-27 -5.38217283e-10] [-2.07947363e-26 9.83304562e-27 5.38217283e-10] [ 2.07945939e-26 -9.83309493e-27 -5.38217283e-10] [-5.70750042e-26 2.69886123e-26 1.47723148e-09] [ 5.70749473e-26 -2.69885136e-26 -1.47723148e-09] [-5.70749758e-26 2.69885629e-26 1.47723148e-09] [ 5.70749615e-26 -2.69885383e-26 -1.47723148e-09] [-5.70750042e-26 2.69886123e-26 1.47723148e-09] [ 5.70749473e-26 -2.69885136e-26 -1.47723148e-09]] stress = [ 1.22316434e-10 1.22316434e-10 -3.47910983e-11 -7.95165948e-26 1.38589449e-25 -1.18644785e-25] energy per atom = -0.22257695772595884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0