element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 16:13:56 28.053612 29.4838 BFGS: 1 16:13:56 8.950567 17.7046 BFGS: 2 16:13:56 -1.643103 8.7224 BFGS: 3 16:13:56 -6.580477 3.8621 BFGS: 4 16:13:56 -8.915927 2.1370 BFGS: 5 16:13:56 -10.274334 1.2280 BFGS: 6 16:13:56 -11.108081 0.8513 BFGS: 7 16:13:56 -11.616137 0.8787 BFGS: 8 16:13:56 -11.827816 1.6322 BFGS: 9 16:13:56 -11.984480 1.4545 BFGS: 10 16:13:56 -12.034618 0.7324 BFGS: 11 16:13:56 -12.055164 0.4393 BFGS: 12 16:13:56 -12.095714 0.4387 BFGS: 13 16:13:56 -11.774985 2.1276 BFGS: 14 16:13:56 -12.129332 0.3344 BFGS: 15 16:13:56 -12.143896 0.1637 BFGS: 16 16:13:56 -12.146830 0.1925 BFGS: 17 16:13:56 -12.148452 0.1446 BFGS: 18 16:13:56 -12.150924 0.0611 BFGS: 19 16:13:56 -12.151852 0.0695 BFGS: 20 16:13:56 -12.152859 0.0447 BFGS: 21 16:13:56 -12.153344 0.0277 BFGS: 22 16:13:56 -12.153495 0.0087 BFGS: 23 16:13:56 -12.153511 0.0024 BFGS: 24 16:13:56 -12.153512 0.0008 BFGS: 25 16:13:56 -12.153512 0.0006 BFGS: 26 16:13:56 -12.153512 0.0009 BFGS: 27 16:13:56 -12.153512 0.0007 BFGS: 28 16:13:56 -12.153512 0.0002 BFGS: 29 16:13:56 -12.153512 0.0000 BFGS: 30 16:13:56 -12.153512 0.0000 BFGS: 31 16:13:56 -12.153512 0.0000 BFGS: 32 16:13:56 -12.153512 0.0000 BFGS: 33 16:13:56 -12.153512 0.0000 Minimization converged after 33 steps. Maximum force component: 1.8733755375970056e-09 eV/Angstrom Maximum stress component: 4.039721335897056e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.04006148e-01 0.00000000e+00 8.55153450e-01] [1.95993852e-01 1.00000000e+00 1.44846550e-01] [3.04006148e-01 5.00000000e-01 8.55153450e-01] [6.95993852e-01 5.00000000e-01 1.44846550e-01] [8.85923487e-01 4.14887310e-18 5.72782922e-01] [1.14076513e-01 1.00000000e+00 4.27217078e-01] [3.85923487e-01 5.00000000e-01 5.72782922e-01] [6.14076513e-01 5.00000000e-01 4.27217078e-01] [9.59041331e-01 7.93874330e-01 1.41185264e-01] [4.09586691e-02 7.93874330e-01 8.58814736e-01] [4.59041331e-01 2.93874330e-01 1.41185264e-01] [5.40958669e-01 2.93874330e-01 8.58814736e-01] [4.09586691e-02 2.06125670e-01 8.58814736e-01] [9.59041331e-01 2.06125670e-01 1.41185264e-01] [5.40958669e-01 7.06125670e-01 8.58814736e-01] [4.59041331e-01 7.06125670e-01 1.41185264e-01]] cellpar = Cell([[9.693697663827736, -4.0572197993951e-16, -0.1427668493679597], [-3.389075753836012e-17, 6.407692336488463, -8.998342298881496e-17], [-2.555617985942162, 1.755017141995819e-16, 3.8244169052414003]]) forces = [[-5.06297081e-10 8.04711626e-27 -7.18721904e-10] [ 5.06297081e-10 -8.04711626e-27 7.18721904e-10] [-5.06297081e-10 8.04695830e-27 -7.18721904e-10] [ 5.06297081e-10 -8.04719524e-27 7.18721904e-10] [-1.87337554e-09 8.38512355e-26 3.28296883e-10] [ 1.87337554e-09 -8.38512355e-26 -3.28296883e-10] [-1.87337554e-09 8.38512355e-26 3.28296883e-10] [ 1.87337554e-09 -8.38510775e-26 -3.28296883e-10] [-8.43835026e-10 -7.10688561e-12 -8.44906946e-10] [ 8.43835026e-10 -7.10688561e-12 8.44906946e-10] [-8.43835026e-10 -7.10688561e-12 -8.44906946e-10] [ 8.43835026e-10 -7.10688561e-12 8.44906946e-10] [ 8.43835026e-10 7.10688561e-12 8.44906946e-10] [-8.43835026e-10 7.10688561e-12 -8.44906946e-10] [ 8.43835026e-10 7.10688561e-12 8.44906946e-10] [-8.43835026e-10 7.10688561e-12 -8.44906946e-10]] stress = [-3.53684223e-11 -3.19250069e-13 1.82866492e-11 -1.59808357e-27 -4.03972134e-11 2.16508750e-27] energy per atom = -0.7595945257191674 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0