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 15:52:28 -226.980589 0.864576 BFGS: 1 15:52:29 -227.014350 0.868816 BFGS: 2 15:52:30 -227.145730 0.884095 BFGS: 3 15:52:30 -227.271163 0.895282 BFGS: 4 15:52:31 -227.391336 0.899298 BFGS: 5 15:52:32 -227.505952 0.892727 BFGS: 6 15:52:33 -227.614133 0.873212 BFGS: 7 15:52:34 -227.715059 0.840634 BFGS: 8 15:52:36 -227.808571 0.797201 BFGS: 9 15:52:36 -227.895248 0.745981 BFGS: 10 15:52:38 -227.975897 0.688932 BFGS: 11 15:52:39 -228.051001 0.626223 BFGS: 12 15:52:40 -228.120577 0.557014 BFGS: 13 15:52:41 -228.184376 0.480638 BFGS: 14 15:52:42 -228.242171 0.463102 BFGS: 15 15:52:43 -228.294008 0.452808 BFGS: 16 15:52:44 -228.340354 0.432293 BFGS: 17 15:52:45 -228.382082 0.398466 BFGS: 18 15:52:46 -228.420190 0.346206 BFGS: 19 15:52:47 -228.455074 0.265289 BFGS: 20 15:52:48 -228.483607 0.137868 BFGS: 21 15:52:49 -228.493426 0.129970 BFGS: 22 15:52:50 -228.503605 0.077097 BFGS: 23 15:52:51 -228.505012 0.047497 BFGS: 24 15:52:53 -228.505172 0.040738 BFGS: 25 15:52:54 -228.505289 0.037405 BFGS: 26 15:52:55 -228.505432 0.035095 BFGS: 27 15:52:56 -228.505538 0.034955 BFGS: 28 15:52:57 -228.505679 0.035262 BFGS: 29 15:52:58 -228.505941 0.034573 BFGS: 30 15:52:59 -228.506442 0.033543 BFGS: 31 15:53:00 -228.507122 0.036020 BFGS: 32 15:53:01 -228.507609 0.025333 BFGS: 33 15:53:02 -228.507768 0.011999 BFGS: 34 15:53:03 -228.507799 0.006723 BFGS: 35 15:53:03 -228.507812 0.004457 BFGS: 36 15:53:04 -228.507821 0.002120 BFGS: 37 15:53:05 -228.507823 0.000898 BFGS: 38 15:53:06 -228.507824 0.000756 BFGS: 39 15:53:06 -228.507824 0.000663 BFGS: 40 15:53:07 -228.507824 0.000386 BFGS: 41 15:53:08 -228.507824 0.000191 BFGS: 42 15:53:09 -228.507825 0.000113 BFGS: 43 15:53:09 -228.507825 0.000096 BFGS: 44 15:53:10 -228.507825 0.000060 BFGS: 45 15:53:11 -228.507825 0.000018 BFGS: 46 15:53:11 -228.507825 0.000006 BFGS: 47 15:53:12 -228.507825 0.000001 BFGS: 48 15:53:13 -228.507825 0.000000 BFGS: 49 15:53:14 -228.507825 0.000000 Minimization converged after 49 steps. Maximum force component: 1.4772373164127778e-09 eV/Angstrom Maximum stress component: 1.2231650476900226e-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([[2.598382432134837, -4.221826277096754e-17, -8.028637410021949e-17], [-1.2991912160674182, 2.2502651949759644, 8.056179104488282e-17], [-1.2277817598308898e-15, 5.806329101709164e-16, 31.76225641472095]]) forces = [[ 1.74313725e-26 -8.24352130e-27 -4.50943845e-10] [-1.74313441e-26 8.24342268e-27 4.50943845e-10] [ 1.74314295e-26 -8.24357061e-27 -4.50943845e-10] [-1.74313796e-26 8.24348432e-27 4.50943845e-10] [ 1.74314295e-26 -8.24357061e-27 -4.50943845e-10] [-1.74313868e-26 8.24344734e-27 4.50943845e-10] [ 4.47572389e-26 -2.11662666e-26 -1.15785106e-09] [-4.47571891e-26 2.11661557e-26 1.15785106e-09] [ 4.47572460e-26 -2.11662543e-26 -1.15785106e-09] [-4.47572531e-26 2.11662666e-26 1.15785106e-09] [ 4.47572460e-26 -2.11662543e-26 -1.15785106e-09] [-4.47571891e-26 2.11661557e-26 1.15785106e-09] [ 2.43882668e-26 -1.15335032e-26 -6.30916475e-10] [-2.43882882e-26 1.15335155e-26 6.30916475e-10] [ 2.43882953e-26 -1.15335525e-26 -6.30916475e-10] [-2.43883237e-26 1.15336018e-26 6.30916475e-10] [ 2.43882526e-26 -1.15335279e-26 -6.30916475e-10] [-2.43883095e-26 1.15335279e-26 6.30916475e-10] [-2.08056465e-26 9.83923407e-27 5.38236528e-10] [ 2.08057177e-26 -9.83925872e-27 -5.38236528e-10] [-2.08057177e-26 9.83925872e-27 5.38236528e-10] [ 2.08056465e-26 -9.83923407e-27 -5.38236528e-10] [-2.08056465e-26 9.83923407e-27 5.38236528e-10] [ 2.08057319e-26 -9.83928338e-27 -5.38236528e-10] [-5.71031046e-26 2.70047631e-26 1.47723732e-09] [ 5.71032398e-26 -2.70047754e-26 -1.47723732e-09] [-5.71031402e-26 2.70048494e-26 1.47723732e-09] [ 5.71031722e-26 -2.70047570e-26 -1.47723732e-09] [-5.71030975e-26 2.70047754e-26 1.47723732e-09] [ 5.71032113e-26 -2.70047754e-26 -1.47723732e-09]] stress = [ 1.22316505e-10 1.22316505e-10 -3.47878462e-11 -7.95486075e-26 1.38644897e-25 2.91344632e-26] energy per atom = -0.2225769577259598 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0