element(s): ['As'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7069', '3.081119', '1.2628072', '0.89382466', '0.06854721'] model name: Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['As'] representative atom coordinates = [[0. 0.89382466 0.06854721]] spacegroup = 64 cell = [[3.7069, 0, 0], [0, 11.4214, 0], [0, 0, 4.6811]] ========================================= Step Time Energy fmax BFGS: 0 09:41:16 -21.143293 0.531126 BFGS: 1 09:41:16 -21.170591 0.468502 BFGS: 2 09:41:16 -21.250896 0.105748 BFGS: 3 09:41:16 -21.252277 0.100572 BFGS: 4 09:41:16 -21.255110 0.129214 BFGS: 5 09:41:16 -21.255974 0.133310 BFGS: 6 09:41:16 -21.256618 0.137671 BFGS: 7 09:41:16 -21.258407 0.159601 BFGS: 8 09:41:16 -21.264839 0.234392 BFGS: 9 09:41:16 -21.286244 0.402399 BFGS: 10 09:41:16 -21.335077 0.660912 BFGS: 11 09:41:16 -21.423519 0.982600 BFGS: 12 09:41:16 -21.566917 1.332222 BFGS: 13 09:41:16 -21.775180 1.612912 BFGS: 14 09:41:16 -22.021944 1.698112 BFGS: 15 09:41:16 -22.227716 1.599275 BFGS: 16 09:41:17 -22.354404 1.448811 BFGS: 17 09:41:17 -22.439098 1.297034 BFGS: 18 09:41:17 -22.506804 1.144351 BFGS: 19 09:41:17 -22.565838 0.988303 BFGS: 20 09:41:17 -22.619159 0.811454 BFGS: 21 09:41:17 -22.668801 0.652887 BFGS: 22 09:41:17 -22.716958 0.657769 BFGS: 23 09:41:17 -22.764757 0.638785 BFGS: 24 09:41:17 -22.811705 0.597237 BFGS: 25 09:41:17 -22.855171 0.539325 BFGS: 26 09:41:17 -22.893991 0.468245 BFGS: 27 09:41:17 -22.928887 0.387908 BFGS: 28 09:41:17 -22.954997 0.307758 BFGS: 29 09:41:17 -22.976027 0.262530 BFGS: 30 09:41:17 -22.989031 0.303099 BFGS: 31 09:41:17 -23.000790 0.252080 BFGS: 32 09:41:17 -23.010924 0.244103 BFGS: 33 09:41:17 -23.014992 0.272795 BFGS: 34 09:41:17 -23.017836 0.272897 BFGS: 35 09:41:17 -23.020507 0.249639 BFGS: 36 09:41:17 -23.024361 0.195705 BFGS: 37 09:41:17 -23.029728 0.099099 BFGS: 38 09:41:17 -23.034039 0.072479 BFGS: 39 09:41:17 -23.035708 0.024700 BFGS: 40 09:41:17 -23.035966 0.005511 BFGS: 41 09:41:17 -23.035973 0.001333 BFGS: 42 09:41:17 -23.035973 0.000178 BFGS: 43 09:41:17 -23.035973 0.000032 BFGS: 44 09:41:17 -23.035973 0.000002 BFGS: 45 09:41:17 -23.035973 0.000000 BFGS: 46 09:41:17 -23.035973 0.000000 Minimization converged after 46 steps. Maximum force component: 2.6287488401976853e-09 eV/Angstrom Maximum stress component: 2.3058348268670112e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'] basis = [[4.70197740e-37 8.89115534e-01 4.07425252e-02] [0.00000000e+00 6.10884466e-01 5.40742525e-01] [0.00000000e+00 3.89115534e-01 4.59257475e-01] [2.45851659e-36 1.10884466e-01 9.59257475e-01] [5.00000000e-01 3.89115534e-01 4.07425252e-02] [5.00000000e-01 1.10884466e-01 5.40742525e-01] [5.00000000e-01 8.89115534e-01 4.59257475e-01] [5.00000000e-01 6.10884466e-01 9.59257475e-01]] cellpar = Cell([[3.555941787214809, -2.019342838922909e-36, 0.0], [1.380025147447693e-35, 11.51522308757107, 0.0], [0.0, 0.0, 4.059176685798394]]) forces = [[-3.15038578e-45 -2.62874884e-09 2.48108006e-09] [ 3.15038578e-45 2.62874884e-09 2.48108006e-09] [-3.15038578e-45 -2.62874884e-09 -2.48108006e-09] [ 3.15038578e-45 2.62874884e-09 -2.48108006e-09] [-3.15038578e-45 -2.62874884e-09 2.48108006e-09] [ 3.15038578e-45 2.62874884e-09 2.48108006e-09] [-3.15038578e-45 -2.62874884e-09 -2.48108006e-09] [ 3.15038578e-45 2.62874884e-09 -2.48108006e-09]] stress = [-1.36967406e-10 -1.61553833e-10 -2.30583483e-10 0.00000000e+00 0.00000000e+00 3.76273362e-35] energy per atom = -2.879496611588464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0