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_2019v3_C__MO_714772088128_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 -239.308788 0.5447 BFGS: 1 15:44:56 -239.335413 0.5246 BFGS: 2 15:44:57 -239.383655 0.4461 BFGS: 3 15:44:58 -239.392291 0.4177 BFGS: 4 15:44:59 -239.418474 0.3261 BFGS: 5 15:45:00 -239.440585 0.2398 BFGS: 6 15:45:01 -239.458792 0.1578 BFGS: 7 15:45:01 -239.470069 0.0815 BFGS: 8 15:45:03 -239.471814 0.0694 BFGS: 9 15:45:05 -239.472588 0.0733 BFGS: 10 15:45:06 -239.473162 0.0781 BFGS: 11 15:45:07 -239.473897 0.0794 BFGS: 12 15:45:08 -239.474856 0.0727 BFGS: 13 15:45:09 -239.476014 0.0569 BFGS: 14 15:45:10 -239.477281 0.0671 BFGS: 15 15:45:11 -239.478566 0.0565 BFGS: 16 15:45:12 -239.479779 0.0540 BFGS: 17 15:45:14 -239.480848 0.0449 BFGS: 18 15:45:15 -239.481650 0.0414 BFGS: 19 15:45:17 -239.482056 0.0223 BFGS: 20 15:45:18 -239.482165 0.0062 BFGS: 21 15:45:19 -239.482180 0.0021 BFGS: 22 15:45:20 -239.482181 0.0009 BFGS: 23 15:45:22 -239.482182 0.0005 BFGS: 24 15:45:24 -239.482182 0.0002 BFGS: 25 15:45:26 -239.482182 0.0000 BFGS: 26 15:45:27 -239.482182 0.0000 BFGS: 27 15:45:29 -239.482182 0.0000 BFGS: 28 15:45:30 -239.482182 0.0000 BFGS: 29 15:45:32 -239.482182 0.0000 BFGS: 30 15:45:33 -239.482182 0.0000 BFGS: 31 15:45:34 -239.482182 0.0000 BFGS: 32 15:45:35 -239.482182 0.0000 BFGS: 33 15:45:36 -239.482182 0.0000 Minimization converged after 33 steps. Maximum force component: 3.4378421946981007e-09 eV/Angstrom Maximum stress component: 1.0554225146453885e-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 = [[2.47602473e-31 1.81257590e-31 5.25131677e-01] [0.00000000e+00 1.01731947e-16 4.74868323e-01] [6.66666667e-01 3.33333333e-01 8.58465010e-01] [6.66666667e-01 3.33333333e-01 8.08201656e-01] [3.33333333e-01 6.66666667e-01 1.91798344e-01] [3.33333333e-01 6.66666667e-01 1.41534990e-01] [7.38768470e-18 1.26880313e-30 6.08093774e-01] [0.00000000e+00 1.01731947e-16 3.91906226e-01] [6.66666667e-01 3.33333333e-01 9.41427108e-01] [6.66666667e-01 3.33333333e-01 7.25239559e-01] [3.33333333e-01 6.66666667e-01 2.74760441e-01] [3.33333333e-01 6.66666667e-01 5.85728924e-02] [1.17652012e-17 0.00000000e+00 6.58216316e-01] [0.00000000e+00 1.01731947e-16 3.41783684e-01] [6.66666667e-01 3.33333333e-01 9.91549649e-01] [6.66666667e-01 3.33333333e-01 6.75117017e-01] [3.33333333e-01 6.66666667e-01 3.24882983e-01] [3.33333333e-01 6.66666667e-01 8.45035078e-03] [0.00000000e+00 0.00000000e+00 8.74442107e-01] [0.00000000e+00 9.06287952e-32 1.25557893e-01] [6.66666667e-01 3.33333333e-01 2.07775441e-01] [6.66666667e-01 3.33333333e-01 4.58891226e-01] [3.33333333e-01 6.66666667e-01 5.41108774e-01] [3.33333333e-01 6.66666667e-01 7.92224559e-01] [0.00000000e+00 0.00000000e+00 9.25540118e-01] [0.00000000e+00 4.53143976e-32 7.44598815e-02] [6.66666667e-01 3.33333333e-01 2.58873452e-01] [6.66666667e-01 3.33333333e-01 4.07793215e-01] [3.33333333e-01 6.66666667e-01 5.92206785e-01] [3.33333333e-01 6.66666667e-01 7.41126548e-01]] cellpar = Cell([[2.512717150038822, 5.188174096658546e-18, -7.751145021800511e-17], [-1.2563585750194106, 2.1760768844584537, -2.1801243180493552e-16], [-1.1712238510307154e-15, -3.64038546706521e-15, 30.699437689084082]]) forces = [[ 5.74736458e-26 1.78639319e-25 -1.50646827e-09] [-5.74735770e-26 -1.78639462e-25 1.50646827e-09] [ 5.74736045e-26 1.78639319e-25 -1.50646827e-09] [-5.74736321e-26 -1.78639462e-25 1.50646827e-09] [ 5.74735219e-26 1.78639462e-25 -1.50646827e-09] [-5.74736596e-26 -1.78639415e-25 1.50646827e-09] [ 3.68480507e-26 1.14530765e-25 -9.65839652e-10] [-3.68480232e-26 -1.14530765e-25 9.65839652e-10] [ 3.68480232e-26 1.14530765e-25 -9.65839652e-10] [-3.68480232e-26 -1.14530765e-25 9.65839652e-10] [ 3.68480232e-26 1.14530765e-25 -9.65839652e-10] [-3.68479956e-26 -1.14530813e-25 9.65839652e-10] [-2.79481299e-26 -8.68680885e-26 7.32560290e-10] [ 2.79480817e-26 8.68681957e-26 -7.32560290e-10] [-2.79481368e-26 -8.68681004e-26 7.32560290e-10] [ 2.79481162e-26 8.68681361e-26 -7.32560290e-10] [-2.79481368e-26 -8.68681004e-26 7.32560290e-10] [ 2.79480817e-26 8.68681957e-26 -7.32560290e-10] [ 3.12710665e-26 9.71960239e-26 -8.19656463e-10] [-3.12711353e-26 -9.71960478e-26 8.19656463e-10] [ 3.12711628e-26 9.71960478e-26 -8.19656463e-10] [-3.12711353e-26 -9.71961193e-26 8.19656463e-10] [ 3.12711628e-26 9.71960001e-26 -8.19656463e-10] [-3.12710803e-26 -9.71960954e-26 8.19656463e-10] [ 1.31158221e-25 4.07664447e-25 -3.43784219e-09] [-1.31158179e-25 -4.07664567e-25 3.43784219e-09] [ 1.31158276e-25 4.07664352e-25 -3.43784219e-09] [-1.31158193e-25 -4.07664590e-25 3.43784219e-09] [ 1.31158234e-25 4.07664352e-25 -3.43784219e-09] [-1.31158276e-25 -4.07664543e-25 3.43784219e-09]] stress = [ 7.83018348e-11 7.83018348e-11 -1.05542251e-10 -2.31513195e-25 3.95236339e-25 1.10856358e-26] energy per atom = -0.6690141131500051 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0