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 16:35:58 -226.980589 0.864576 BFGS: 1 16:35:59 -227.014350 0.868816 BFGS: 2 16:36:00 -227.145730 0.884095 BFGS: 3 16:36:00 -227.271163 0.895282 BFGS: 4 16:36:01 -227.391336 0.899298 BFGS: 5 16:36:02 -227.505952 0.892727 BFGS: 6 16:36:03 -227.614133 0.873212 BFGS: 7 16:36:04 -227.715059 0.840634 BFGS: 8 16:36:05 -227.808571 0.797201 BFGS: 9 16:36:07 -227.895248 0.745981 BFGS: 10 16:36:10 -227.975897 0.688932 BFGS: 11 16:36:11 -228.051001 0.626223 BFGS: 12 16:36:12 -228.120577 0.557014 BFGS: 13 16:36:13 -228.184376 0.480638 BFGS: 14 16:36:14 -228.242171 0.463102 BFGS: 15 16:36:15 -228.294008 0.452808 BFGS: 16 16:36:17 -228.340354 0.432293 BFGS: 17 16:36:19 -228.382082 0.398466 BFGS: 18 16:36:21 -228.420190 0.346206 BFGS: 19 16:36:22 -228.455074 0.265289 BFGS: 20 16:36:23 -228.483607 0.137868 BFGS: 21 16:36:24 -228.493426 0.129970 BFGS: 22 16:36:25 -228.503605 0.077097 BFGS: 23 16:36:26 -228.505012 0.047497 BFGS: 24 16:36:27 -228.505172 0.040738 BFGS: 25 16:36:28 -228.505289 0.037405 BFGS: 26 16:36:29 -228.505432 0.035095 BFGS: 27 16:36:29 -228.505538 0.034955 BFGS: 28 16:36:30 -228.505679 0.035262 BFGS: 29 16:36:32 -228.505941 0.034573 BFGS: 30 16:36:33 -228.506442 0.033543 BFGS: 31 16:36:34 -228.507122 0.036020 BFGS: 32 16:36:35 -228.507609 0.025333 BFGS: 33 16:36:36 -228.507768 0.011999 BFGS: 34 16:36:37 -228.507799 0.006723 BFGS: 35 16:36:37 -228.507812 0.004457 BFGS: 36 16:36:39 -228.507821 0.002120 BFGS: 37 16:36:40 -228.507823 0.000898 BFGS: 38 16:36:42 -228.507824 0.000756 BFGS: 39 16:36:42 -228.507824 0.000663 BFGS: 40 16:36:43 -228.507824 0.000386 BFGS: 41 16:36:44 -228.507824 0.000191 BFGS: 42 16:36:45 -228.507825 0.000113 BFGS: 43 16:36:46 -228.507825 0.000096 BFGS: 44 16:36:47 -228.507825 0.000060 BFGS: 45 16:36:48 -228.507825 0.000018 BFGS: 46 16:36:48 -228.507825 0.000006 BFGS: 47 16:36:49 -228.507825 0.000001 BFGS: 48 16:36:51 -228.507825 0.000000 BFGS: 49 16:36:52 -228.507825 0.000000 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