element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 14:33:23 -121.086111 0.8601 BFGS: 1 14:33:23 -121.118258 0.8665 BFGS: 2 14:33:24 -121.245597 0.8892 BFGS: 3 14:33:24 -121.373573 0.8982 BFGS: 4 14:33:24 -121.499352 0.8743 BFGS: 5 14:33:25 -121.617572 0.8024 BFGS: 6 14:33:25 -121.721557 0.6795 BFGS: 7 14:33:26 -121.805560 0.5177 BFGS: 8 14:33:26 -121.866425 0.3410 BFGS: 9 14:33:26 -121.903610 0.1739 BFGS: 10 14:33:27 -121.918111 0.0497 BFGS: 11 14:33:27 -121.918557 0.0322 BFGS: 12 14:33:27 -121.918714 0.0344 BFGS: 13 14:33:28 -121.918847 0.0300 BFGS: 14 14:33:28 -121.918885 0.0249 BFGS: 15 14:33:29 -121.918913 0.0207 BFGS: 16 14:33:29 -121.918963 0.0158 BFGS: 17 14:33:29 -121.919057 0.0174 BFGS: 18 14:33:30 -121.919178 0.0181 BFGS: 19 14:33:30 -121.919274 0.0171 BFGS: 20 14:33:30 -121.919320 0.0113 BFGS: 21 14:33:31 -121.919342 0.0068 BFGS: 22 14:33:31 -121.919356 0.0050 BFGS: 23 14:33:32 -121.919363 0.0042 BFGS: 24 14:33:32 -121.919366 0.0027 BFGS: 25 14:33:32 -121.919367 0.0014 BFGS: 26 14:33:33 -121.919367 0.0004 BFGS: 27 14:33:33 -121.919368 0.0001 BFGS: 28 14:33:34 -121.919368 0.0000 BFGS: 29 14:33:34 -121.919368 0.0000 BFGS: 30 14:33:34 -121.919368 0.0000 BFGS: 31 14:33:35 -121.919368 0.0000 BFGS: 32 14:33:35 -121.919368 0.0000 BFGS: 33 14:33:35 -121.919368 0.0000 Minimization converged after 33 steps. Maximum force component: 8.985916233175875e-09 eV/Angstrom Maximum stress component: 3.7497437991751e-11 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'] basis = [[2.48432638e-35 0.00000000e+00 4.68301473e-02] [0.00000000e+00 0.00000000e+00 5.46830147e-01] [0.00000000e+00 1.94758713e-34 9.53169853e-01] [2.60646398e-34 0.00000000e+00 4.53169853e-01] [3.33333333e-01 6.66666667e-01 7.83673285e-02] [6.66666667e-01 3.33333333e-01 5.78367328e-01] [6.66666667e-01 3.33333333e-01 9.21632672e-01] [3.33333333e-01 6.66666667e-01 4.21632672e-01] [3.33333333e-01 6.66666667e-01 1.72508188e-01] [6.66666667e-01 3.33333333e-01 6.72508188e-01] [6.66666667e-01 3.33333333e-01 8.27491812e-01] [3.33333333e-01 6.66666667e-01 3.27491812e-01] [3.33333333e-01 6.66666667e-01 7.97555239e-01] [6.66666667e-01 3.33333333e-01 2.97555239e-01] [6.66666667e-01 3.33333333e-01 2.02444761e-01] [3.33333333e-01 6.66666667e-01 7.02444761e-01]] cellpar = Cell([[2.5983848583988585, -3.8883311022628115e-18, -2.2198225729148414e-32], [-1.2991924291994292, 2.250267296182241, -4.439648248773748e-32], [-1.4509005386545928e-31, -4.188377281248329e-31, 16.951431243641945]]) forces = [[-3.20275661e-32 5.54733718e-32 -1.57433033e-09] [-6.13861684e-32 -4.62278094e-33 -1.57433033e-09] [-3.20275661e-32 5.54733717e-32 1.57433033e-09] [ 1.14765445e-31 -1.38683430e-32 1.57433033e-09] [-6.40551322e-32 3.69822479e-32 -2.22500874e-09] [ 8.80758068e-32 -9.24556195e-32 -2.22500874e-09] [-6.40551323e-32 3.69822478e-32 2.22500874e-09] [-1.60137831e-32 5.08505907e-32 2.22500874e-09] [-7.47309877e-32 -1.84911241e-32 8.98591623e-09] [ 1.06758554e-31 3.69822476e-32 8.98591623e-09] [ 1.70813686e-31 -1.47928991e-31 -8.98591623e-09] [-6.40551322e-32 1.10946744e-31 -8.98591623e-09] [-1.92165397e-31 1.10946743e-31 3.25987545e-09] [-2.79018041e-41 -7.39644958e-32 3.25987545e-09] [ 2.72234312e-31 -1.01701181e-31 -3.25987545e-09] [-8.54068430e-32 7.39644958e-32 -3.25987545e-09]] stress = [-1.50358082e-11 -1.50358082e-11 3.74974380e-11 -1.63720196e-32 -4.47744770e-33 2.34757860e-27] energy per atom = -0.2256099446485056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0