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 16:51:29 -120.561796 3.916430 BFGS: 1 16:51:29 -121.099958 3.406758 BFGS: 2 16:51:29 -121.556446 2.875099 BFGS: 3 16:51:29 -121.930887 2.339826 BFGS: 4 16:51:29 -122.224910 1.814612 BFGS: 5 16:51:29 -122.441708 1.308954 BFGS: 6 16:51:29 -122.585609 0.828995 BFGS: 7 16:51:29 -122.661843 0.378870 BFGS: 8 16:51:29 -122.678550 0.135276 BFGS: 9 16:51:30 -122.679068 0.151559 BFGS: 10 16:51:30 -122.681412 0.188043 BFGS: 11 16:51:30 -122.684594 0.190676 BFGS: 12 16:51:30 -122.688980 0.133405 BFGS: 13 16:51:30 -122.691909 0.100909 BFGS: 14 16:51:30 -122.693546 0.090486 BFGS: 15 16:51:30 -122.694636 0.064964 BFGS: 16 16:51:30 -122.695535 0.049329 BFGS: 17 16:51:30 -122.696172 0.042859 BFGS: 18 16:51:30 -122.696417 0.023876 BFGS: 19 16:51:30 -122.696478 0.008554 BFGS: 20 16:51:30 -122.696491 0.003508 BFGS: 21 16:51:30 -122.696494 0.000880 BFGS: 22 16:51:30 -122.696495 0.000334 BFGS: 23 16:51:30 -122.696495 0.000205 BFGS: 24 16:51:30 -122.696495 0.000177 BFGS: 25 16:51:31 -122.696495 0.000105 BFGS: 26 16:51:31 -122.696495 0.000043 BFGS: 27 16:51:31 -122.696495 0.000016 BFGS: 28 16:51:31 -122.696495 0.000005 BFGS: 29 16:51:31 -122.696495 0.000001 BFGS: 30 16:51:31 -122.696495 0.000000 BFGS: 31 16:51:31 -122.696495 0.000000 Minimization converged after 31 steps. Maximum force component: 7.875395280416239e-09 eV/Angstrom Maximum stress component: 5.698783214942607e-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 = [[2.65482395e-35 0.00000000e+00 4.60575742e-02] [0.00000000e+00 7.14412053e-36 5.46057574e-01] [3.53237564e-35 0.00000000e+00 9.53942426e-01] [2.36866833e-35 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, 2.7098553550755353e-18, -1.376681029636437e-29], [-1.2978909227824098, 2.2480130209415883, -2.7533620556540596e-29], [-8.914778599648934e-29, -2.573474823439909e-28, 16.765092261602458]]) forces = [[-2.43965554e-31 5.31087044e-32 1.31849819e-09] [ 1.38647080e-31 -1.29308219e-31 1.31849819e-09] [ 1.70642575e-31 2.02392081e-38 -1.31849819e-09] [-3.30619969e-31 2.40143818e-31 -1.31849819e-09] [-2.13303173e-31 7.38905050e-32 -6.87812657e-09] [ 4.26606786e-32 -7.38902939e-32 -6.87812657e-09] [ 1.70642531e-31 -1.84727054e-32 6.87812657e-09] [-6.39909996e-32 1.10835494e-31 6.87812657e-09] [-7.39895929e-32 1.28153541e-31 7.87539528e-09] [ 2.13302791e-32 -3.69453206e-32 7.87539528e-09] [ 1.16983521e-31 -5.48404099e-32 -7.87539528e-09] [ 8.26550358e-32 4.61827085e-33 -7.87539528e-09] [-1.27981896e-31 8.78564598e-38 -5.72347412e-09] [ 1.91972919e-31 -1.10835511e-31 -5.72347412e-09] [ 1.27981896e-31 -7.38904873e-32 5.72347412e-09] [-1.06651909e-32 9.23629114e-32 5.72347412e-09]] stress = [-5.69878321e-10 -5.69878321e-10 -9.25329272e-11 2.74691511e-32 -7.56382130e-34 4.67153523e-25] energy per atom = -6.374387064550209 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0