element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', '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: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] 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 = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:58:32 -108.601520 3.3944 BFGS: 1 16:58:33 -108.959486 1.3228 BFGS: 2 16:58:33 -109.062004 1.3241 BFGS: 3 16:58:33 -109.193867 1.2518 BFGS: 4 16:58:33 -109.301250 1.1010 BFGS: 5 16:58:33 -109.401324 0.9513 BFGS: 6 16:58:33 -109.493477 0.7929 BFGS: 7 16:58:33 -109.574964 0.6888 BFGS: 8 16:58:33 -109.642973 0.5946 BFGS: 9 16:58:33 -109.694266 0.4250 BFGS: 10 16:58:33 -109.725737 0.2418 BFGS: 11 16:58:33 -109.734786 0.0993 BFGS: 12 16:58:33 -109.735835 0.0850 BFGS: 13 16:58:33 -109.738285 0.0803 BFGS: 14 16:58:33 -109.738965 0.0672 BFGS: 15 16:58:33 -109.739584 0.0708 BFGS: 16 16:58:33 -109.739843 0.0718 BFGS: 17 16:58:33 -109.740192 0.0682 BFGS: 18 16:58:33 -109.740728 0.0659 BFGS: 19 16:58:33 -109.741393 0.0623 BFGS: 20 16:58:33 -109.741788 0.0316 BFGS: 21 16:58:33 -109.741881 0.0103 BFGS: 22 16:58:33 -109.741890 0.0086 BFGS: 23 16:58:33 -109.741892 0.0087 BFGS: 24 16:58:33 -109.741899 0.0077 BFGS: 25 16:58:33 -109.741907 0.0053 BFGS: 26 16:58:33 -109.741914 0.0026 BFGS: 27 16:58:33 -109.741916 0.0008 BFGS: 28 16:58:33 -109.741916 0.0001 BFGS: 29 16:58:33 -109.741916 0.0000 BFGS: 30 16:58:33 -109.741916 0.0000 BFGS: 31 16:58:33 -109.741916 0.0000 BFGS: 32 16:58:33 -109.741916 0.0000 BFGS: 33 16:58:33 -109.741916 0.0000 Minimization converged after 33 steps. Maximum force component: 3.2333588036364995e-09 eV/Angstrom Maximum stress component: 7.111479911809823e-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 = [[0.80164267 0.25 0.078242 ] [0.69835733 0.75 0.578242 ] [0.19835733 0.75 0.921758 ] [0.30164267 0.25 0.421758 ] [0.19353924 0.25 0.68886896] [0.30646076 0.75 0.18886896] [0.80646076 0.75 0.31113104] [0.69353924 0.25 0.81113104] [0.52032086 0.25 0.91166759] [0.97967914 0.75 0.41166759] [0.47967914 0.75 0.08833241] [0.02032086 0.25 0.58833241] [0.46346278 0.25 0.56818706] [0.03653722 0.75 0.06818706] [0.53653722 0.75 0.43181294] [0.96346278 0.25 0.93181294]] cellpar = Cell([[8.87502658576092, -3.869786738361696e-37, 0.0], [-2.871983700780851e-37, 2.4454967833279277, 0.0], [0.0, 0.0, 4.074517089731081]]) forces = [[-1.76736631e-09 -3.61716901e-31 1.70380033e-09] [ 1.76736631e-09 -7.70626502e-47 1.70380033e-09] [ 1.76736631e-09 4.82289202e-31 -1.70380033e-09] [-1.76736631e-09 7.70626502e-47 -1.70380033e-09] [ 1.54444678e-09 -6.73426677e-47 -1.10361829e-09] [-1.54444678e-09 6.73426677e-47 -1.10361829e-09] [-1.54444678e-09 -1.20572300e-31 1.10361829e-09] [ 1.54444678e-09 -6.73426677e-47 1.10361829e-09] [ 1.99005362e-09 9.64578403e-31 1.09515829e-09] [-1.99005362e-09 -4.82289202e-31 1.09515829e-09] [-1.99005362e-09 -9.64578403e-31 -1.09515829e-09] [ 1.99005362e-09 4.82289202e-31 -1.09515829e-09] [-1.84702582e-10 -4.82289202e-31 -3.23335880e-09] [ 1.84702582e-10 -2.41144601e-31 -3.23335880e-09] [ 1.84702582e-10 -4.82289202e-31 3.23335880e-09] [-1.84702582e-10 8.05360520e-48 3.23335880e-09]] stress = [ 7.11147991e-10 5.60434590e-11 -1.46762503e-10 0.00000000e+00 0.00000000e+00 -9.08664756e-33] energy per atom = -6.858869738257345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0