element(s): ['C'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651'] model name: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.05728759 0. 0.12044965] [0.55821602 0. 0.34635385] [0.21432191 0. 0.94076119] [0.72866635 0. 0.41465349]] spacegroup = 12 cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]] ========================================= Step Time Energy fmax BFGS: 0 16:14:35 -108.544840 3.0402 BFGS: 1 16:14:35 -108.885666 1.3449 BFGS: 2 16:14:36 -108.984450 1.2903 BFGS: 3 16:14:36 -109.107390 1.2121 BFGS: 4 16:14:36 -109.220623 1.0741 BFGS: 5 16:14:36 -109.328388 1.0477 BFGS: 6 16:14:36 -109.428261 0.9968 BFGS: 7 16:14:36 -109.515410 0.8524 BFGS: 8 16:14:36 -109.586401 0.6828 BFGS: 9 16:14:36 -109.638269 0.4659 BFGS: 10 16:14:36 -109.669027 0.2335 BFGS: 11 16:14:36 -109.677597 0.1170 BFGS: 12 16:14:36 -109.677982 0.1140 BFGS: 13 16:14:36 -109.678707 0.0985 BFGS: 14 16:14:36 -109.679592 0.0726 BFGS: 15 16:14:36 -109.680404 0.0606 BFGS: 16 16:14:36 -109.681189 0.0557 BFGS: 17 16:14:36 -109.681553 0.0418 BFGS: 18 16:14:36 -109.681678 0.0340 BFGS: 19 16:14:36 -109.681738 0.0274 BFGS: 20 16:14:36 -109.681799 0.0211 BFGS: 21 16:14:36 -109.681873 0.0201 BFGS: 22 16:14:36 -109.681965 0.0286 BFGS: 23 16:14:36 -109.682045 0.0241 BFGS: 24 16:14:36 -109.682082 0.0105 BFGS: 25 16:14:36 -109.682090 0.0035 BFGS: 26 16:14:36 -109.682091 0.0032 BFGS: 27 16:14:36 -109.682091 0.0031 BFGS: 28 16:14:36 -109.682093 0.0026 BFGS: 29 16:14:36 -109.682094 0.0028 BFGS: 30 16:14:36 -109.682095 0.0023 BFGS: 31 16:14:37 -109.682096 0.0008 BFGS: 32 16:14:37 -109.682096 0.0001 BFGS: 33 16:14:37 -109.682096 0.0000 BFGS: 34 16:14:37 -109.682096 0.0000 BFGS: 35 16:14:37 -109.682096 0.0000 BFGS: 36 16:14:37 -109.682096 0.0000 BFGS: 37 16:14:37 -109.682096 0.0000 Minimization converged after 37 steps. Maximum force component: 9.289304098602393e-09 eV/Angstrom Maximum stress component: 9.627204288127607e-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 = [[5.31633282e-02 1.18117830e-34 1.22218927e-01] [9.46836672e-01 1.57490439e-34 8.77781073e-01] [5.53163328e-01 5.00000000e-01 1.22218927e-01] [4.46836672e-01 5.00000000e-01 8.77781073e-01] [5.55274677e-01 0.00000000e+00 3.55157586e-01] [4.44725323e-01 1.57490439e-34 6.44842414e-01] [5.52746773e-02 5.00000000e-01 3.55157586e-01] [9.44725323e-01 5.00000000e-01 6.44842414e-01] [2.13807705e-01 4.72471318e-34 9.40265924e-01] [7.86192295e-01 0.00000000e+00 5.97340762e-02] [7.13807705e-01 5.00000000e-01 9.40265924e-01] [2.86192295e-01 5.00000000e-01 5.97340762e-02] [7.28911788e-01 1.57490439e-34 4.17473574e-01] [2.71088212e-01 5.51216538e-34 5.82526426e-01] [2.28911788e-01 5.00000000e-01 4.17473574e-01] [7.71088212e-01 5.00000000e-01 5.82526426e-01]] cellpar = Cell([[8.957211252380798, 2.3212566879528994e-20, -0.042943803070045784], [1.2350271865237619e-21, 2.445773790765308, -1.7494331165022685e-18], [0.47532580212074, -2.8532698502926437e-18, 4.038914421097258]]) forces = [[-2.10514700e-09 2.55470691e-29 -3.37556801e-11] [ 2.10514700e-09 -2.55395324e-29 3.37556801e-11] [-2.10514700e-09 2.55621423e-29 -3.37556801e-11] [ 2.10514700e-09 -2.55772156e-29 3.37556801e-11] [ 1.14303669e-09 1.53096441e-27 -2.16867049e-09] [-1.14303669e-09 -1.53096441e-27 2.16867049e-09] [ 1.14303669e-09 1.53096441e-27 -2.16867049e-09] [-1.14303669e-09 -1.53096006e-27 2.16867049e-09] [ 1.67648415e-09 -8.73420452e-28 1.23472288e-09] [-1.67648415e-09 8.73480745e-28 -1.23472288e-09] [ 1.67648415e-09 -8.73420452e-28 1.23472288e-09] [-1.67648415e-09 8.73495818e-28 -1.23472288e-09] [ 9.28930410e-09 -3.28050373e-28 4.53974642e-10] [-9.28930410e-09 3.28050373e-28 -4.53974642e-10] [ 9.28930410e-09 -3.28050373e-28 4.53974642e-10] [-9.28930410e-09 3.28057909e-28 -4.53974642e-10]] stress = [ 1.26872781e-10 -5.15419126e-12 -2.47988695e-11 4.86239906e-31 -9.62720429e-10 -6.07833490e-32] energy per atom = -6.855131003332756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0