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: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== 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 12:59:49 -120.561796 3.916430 BFGS: 1 12:59:50 -121.099958 3.406758 BFGS: 2 12:59:50 -121.556446 2.875099 BFGS: 3 12:59:51 -121.930887 2.339826 BFGS: 4 12:59:51 -122.224910 1.814612 BFGS: 5 12:59:52 -122.441708 1.308954 BFGS: 6 12:59:53 -122.585609 0.828995 BFGS: 7 12:59:53 -122.661843 0.378870 BFGS: 8 12:59:54 -122.678550 0.135276 BFGS: 9 12:59:54 -122.679068 0.151559 BFGS: 10 12:59:55 -122.681412 0.188043 BFGS: 11 12:59:55 -122.684594 0.190676 BFGS: 12 12:59:56 -122.688980 0.133405 BFGS: 13 12:59:57 -122.691909 0.100909 BFGS: 14 12:59:57 -122.693546 0.090486 BFGS: 15 12:59:58 -122.694636 0.064964 BFGS: 16 12:59:58 -122.695535 0.049329 BFGS: 17 12:59:59 -122.696172 0.042859 BFGS: 18 12:59:59 -122.696417 0.023876 BFGS: 19 13:00:00 -122.696478 0.008554 BFGS: 20 13:00:01 -122.696491 0.003508 BFGS: 21 13:00:01 -122.696494 0.000880 BFGS: 22 13:00:02 -122.696495 0.000334 BFGS: 23 13:00:02 -122.696495 0.000205 BFGS: 24 13:00:03 -122.696495 0.000177 BFGS: 25 13:00:03 -122.696495 0.000105 BFGS: 26 13:00:04 -122.696495 0.000043 BFGS: 27 13:00:05 -122.696495 0.000016 BFGS: 28 13:00:05 -122.696495 0.000005 BFGS: 29 13:00:06 -122.696495 0.000001 BFGS: 30 13:00:06 -122.696495 0.000000 BFGS: 31 13:00:07 -122.696495 0.000000 Minimization converged after 31 steps. Maximum force component: 7.875339950291911e-09 eV/Angstrom Maximum stress component: 5.698679579306759e-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'] basis = [[2.27039636e-35 0.00000000e+00 4.60575742e-02] [0.00000000e+00 3.53353085e-35 5.46057574e-01] [0.00000000e+00 1.50323325e-34 9.53942426e-01] [0.00000000e+00 0.00000000e+00 4.53942426e-01] [3.33333333e-01 6.66666667e-01 7.92351583e-02] [6.66666667e-01 3.33333333e-01 5.79235158e-01] [6.66666667e-01 3.33333333e-01 9.20764842e-01] [3.33333333e-01 6.66666667e-01 4.20764842e-01] [3.33333333e-01 6.66666667e-01 1.70954366e-01] [6.66666667e-01 3.33333333e-01 6.70954366e-01] [6.66666667e-01 3.33333333e-01 8.29045634e-01] [3.33333333e-01 6.66666667e-01 3.29045634e-01] [3.33333333e-01 6.66666667e-01 7.96336796e-01] [6.66666667e-01 3.33333333e-01 2.96336796e-01] [6.66666667e-01 3.33333333e-01 2.03663204e-01] [3.33333333e-01 6.66666667e-01 7.03663204e-01]] cellpar = Cell([[2.5957818455648196, -4.560185380234621e-18, -2.1963930499175123e-31], [-1.2978909227824098, 2.24801302094159, -4.392786339427215e-31], [-1.4222911056855607e-30, -4.105798689123579e-30, 16.76509226160245]]) forces = [[ 3.30619975e-31 -9.23629996e-32 1.31855857e-09] [ 1.59977406e-32 -2.77089001e-32 1.31855857e-09] [ 1.11861843e-40 3.22917164e-40 -1.31855857e-09] [ 8.53212841e-32 -2.21671198e-31 -1.31855857e-09] [ 1.17316766e-31 -5.54177979e-32 -6.87810951e-09] [-1.49312246e-31 -3.69451980e-32 -6.87810951e-09] [-2.13303211e-31 2.21671197e-31 6.87810951e-09] [ 2.13303209e-31 -1.68446034e-39 6.87810951e-09] [ 6.39909623e-32 -3.69452017e-32 7.87533995e-09] [-6.39909637e-32 3.69451978e-32 7.87533995e-09] [ 6.68115975e-40 1.92868372e-39 -7.87533995e-09] [ 5.33258032e-32 -5.54177977e-32 -7.87533995e-09] [ 2.93291919e-32 -4.15633483e-32 -5.72348615e-09] [ 1.81307729e-31 -1.84725985e-32 -5.72348615e-09] [ 2.34633531e-31 -1.10835601e-31 5.72348615e-09] [ 4.26606415e-32 -7.38904008e-32 5.72348615e-09]] stress = [-5.69867958e-10 -5.69867958e-10 -9.25283515e-11 1.20354775e-31 1.51058285e-32 -4.48966262e-26] energy per atom = -6.374387064550211 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0