element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: DUNN_WenTadmor_2019v2_C__MO_956135237832_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 15:23:28 -96.956423 0.142256 BFGS: 1 15:23:28 -96.957362 0.142721 BFGS: 2 15:23:28 -96.973058 0.153960 BFGS: 3 15:23:28 -96.978247 0.239665 BFGS: 4 15:23:28 -96.981509 0.285503 BFGS: 5 15:23:29 -96.990832 0.362339 BFGS: 6 15:23:29 -97.001194 0.425441 BFGS: 7 15:23:29 -97.012271 0.481387 BFGS: 8 15:23:29 -97.023809 0.532784 BFGS: 9 15:23:29 -97.035615 0.580363 BFGS: 10 15:23:29 -97.047480 0.623960 BFGS: 11 15:23:29 -97.059162 0.662585 BFGS: 12 15:23:30 -97.070478 0.693747 BFGS: 13 15:23:30 -97.081727 0.711187 BFGS: 14 15:23:30 -97.095052 0.698698 BFGS: 15 15:23:30 -97.115766 0.623153 BFGS: 16 15:23:30 -97.147027 0.447265 BFGS: 17 15:23:30 -97.175304 0.172998 BFGS: 18 15:23:30 -97.180294 0.035800 BFGS: 19 15:23:31 -97.181459 0.028942 BFGS: 20 15:23:31 -97.183644 0.028547 BFGS: 21 15:23:31 -97.183848 0.021251 BFGS: 22 15:23:31 -97.183959 0.005073 BFGS: 23 15:23:31 -97.183963 0.002784 BFGS: 24 15:23:31 -97.183964 0.001161 BFGS: 25 15:23:31 -97.183964 0.000195 BFGS: 26 15:23:32 -97.183964 0.000023 BFGS: 27 15:23:32 -97.183964 0.000001 BFGS: 28 15:23:32 -97.183964 0.000000 BFGS: 29 15:23:32 -97.183964 0.000000 Minimization converged after 29 steps. Maximum force component: 1.439070109333097e-09 eV/Angstrom Maximum stress component: 3.986588768096592e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.00012782e-32 0.00000000e+00 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.61798009e-01] [6.66666667e-01 3.33333333e-01 3.61798009e-01] [6.66666667e-01 3.33333333e-01 1.38201991e-01] [3.33333333e-01 6.66666667e-01 6.38201991e-01] [3.33333333e-01 6.66666667e-01 1.38227280e-01] [6.66666667e-01 3.33333333e-01 6.38227280e-01] [6.66666667e-01 3.33333333e-01 8.61772720e-01] [3.33333333e-01 6.66666667e-01 3.61772720e-01]] cellpar = Cell([[2.4648752758577492, 4.3873275947866916e-20, -5.793885835129965e-17], [-1.2324376379288746, 2.1346446060529862, -3.5044756045362007e-16], [-7.974928828686707e-16, -5.93281712771412e-15, 32.43296719538313]]) forces = [[-4.86110935e-31 2.80656279e-31 -8.32848303e-33] [ 4.45601691e-31 -2.10492210e-31 2.69391808e-47] [-1.45833281e-30 8.41968838e-31 -1.15374340e-46] [ 1.45833281e-30 -8.41968838e-31 1.15374340e-46] [ 3.53849212e-26 2.63243180e-25 -1.43907011e-09] [ 3.53843237e-26 2.63243093e-25 -1.43907011e-09] [-3.53868555e-26 -2.63242075e-25 1.43907011e-09] [-3.53830274e-26 -2.63243093e-25 1.43907011e-09] [ 3.42147870e-26 2.54527849e-25 -1.39143660e-09] [ 3.42138768e-26 2.54527181e-25 -1.39143660e-09] [-3.42141591e-26 -2.54528937e-25 1.39143660e-09] [-3.42138958e-26 -2.54527148e-25 1.39143660e-09]] stress = [ 3.98658877e-11 3.98658877e-11 4.07519559e-12 1.44851505e-26 -1.01273938e-26 -2.99830711e-27] energy per atom = -0.7361051945746672 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0