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 17:10:22 -108.601520 3.394440 BFGS: 1 17:10:22 -108.959486 1.322796 BFGS: 2 17:10:23 -109.062004 1.324116 BFGS: 3 17:10:23 -109.193867 1.251806 BFGS: 4 17:10:23 -109.301250 1.100954 BFGS: 5 17:10:23 -109.401324 0.951296 BFGS: 6 17:10:23 -109.493477 0.792914 BFGS: 7 17:10:23 -109.574964 0.688789 BFGS: 8 17:10:23 -109.642973 0.594591 BFGS: 9 17:10:23 -109.694266 0.425036 BFGS: 10 17:10:23 -109.725737 0.241778 BFGS: 11 17:10:23 -109.734786 0.099314 BFGS: 12 17:10:23 -109.735835 0.085034 BFGS: 13 17:10:23 -109.738285 0.080341 BFGS: 14 17:10:23 -109.738965 0.067220 BFGS: 15 17:10:23 -109.739584 0.070824 BFGS: 16 17:10:24 -109.739843 0.071761 BFGS: 17 17:10:24 -109.740192 0.068244 BFGS: 18 17:10:24 -109.740728 0.065853 BFGS: 19 17:10:25 -109.741393 0.062311 BFGS: 20 17:10:25 -109.741788 0.031624 BFGS: 21 17:10:25 -109.741881 0.010333 BFGS: 22 17:10:25 -109.741890 0.008634 BFGS: 23 17:10:26 -109.741892 0.008663 BFGS: 24 17:10:26 -109.741899 0.007736 BFGS: 25 17:10:26 -109.741907 0.005286 BFGS: 26 17:10:26 -109.741914 0.002565 BFGS: 27 17:10:27 -109.741916 0.000766 BFGS: 28 17:10:27 -109.741916 0.000112 BFGS: 29 17:10:27 -109.741916 0.000016 BFGS: 30 17:10:27 -109.741916 0.000004 BFGS: 31 17:10:27 -109.741916 0.000001 BFGS: 32 17:10:28 -109.741916 0.000000 BFGS: 33 17:10:28 -109.741916 0.000000 Minimization converged after 33 steps. Maximum force component: 3.2333961903955836e-09 eV/Angstrom Maximum stress component: 7.11147018211996e-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, -2.229888359588338e-35, 0.0], [1.2350114811617645e-36, 2.4454967833279277, 0.0], [0.0, 0.0, 4.074517089731082]]) forces = [[-1.76735313e-09 -2.41144601e-31 1.70380440e-09] [ 1.76735313e-09 2.41144601e-31 1.70380440e-09] [ 1.76735313e-09 1.20572300e-31 -1.70380440e-09] [-1.76735313e-09 -1.20572300e-31 -1.70380440e-09] [ 1.54449763e-09 1.20572300e-31 -1.10363810e-09] [-1.54449763e-09 2.41144601e-31 -1.10363810e-09] [-1.54449763e-09 3.88061630e-45 1.10363810e-09] [ 1.54449763e-09 1.50715375e-31 1.10363810e-09] [ 1.99009004e-09 1.50715375e-32 1.09512323e-09] [-1.99009004e-09 2.89656112e-32 1.09512323e-09] [-1.99009004e-09 5.00018628e-45 -1.09512323e-09] [ 1.99009004e-09 -3.01430751e-32 -1.09512323e-09] [-1.84752514e-10 -1.20572300e-31 -3.23339619e-09] [ 1.84752514e-10 -4.52146126e-32 -3.23339619e-09] [ 1.84752514e-10 -6.02861502e-32 3.23339619e-09] [-1.84752514e-10 -3.01430751e-32 3.23339619e-09]] stress = [ 7.11147018e-10 5.60431249e-11 -1.46759855e-10 0.00000000e+00 0.00000000e+00 4.54332378e-33] energy per atom = -6.8588697382573445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0