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 16:40:57 -21.143293 0.5311 BFGS: 1 16:40:57 -21.170591 0.4685 BFGS: 2 16:40:57 -21.250896 0.1057 BFGS: 3 16:40:57 -21.252277 0.1006 BFGS: 4 16:40:57 -21.255110 0.1292 BFGS: 5 16:40:57 -21.255974 0.1333 BFGS: 6 16:40:57 -21.256618 0.1377 BFGS: 7 16:40:57 -21.258407 0.1596 BFGS: 8 16:40:57 -21.264839 0.2344 BFGS: 9 16:40:57 -21.286244 0.4024 BFGS: 10 16:40:58 -21.335077 0.6609 BFGS: 11 16:40:58 -21.423519 0.9826 BFGS: 12 16:40:58 -21.566917 1.3322 BFGS: 13 16:40:58 -21.775180 1.6129 BFGS: 14 16:40:58 -22.021944 1.6981 BFGS: 15 16:40:58 -22.227716 1.5993 BFGS: 16 16:40:58 -22.354404 1.4488 BFGS: 17 16:40:58 -22.439098 1.2970 BFGS: 18 16:40:58 -22.506804 1.1444 BFGS: 19 16:40:58 -22.565838 0.9883 BFGS: 20 16:40:58 -22.619159 0.8115 BFGS: 21 16:40:58 -22.668801 0.6529 BFGS: 22 16:40:58 -22.716958 0.6578 BFGS: 23 16:40:58 -22.764757 0.6388 BFGS: 24 16:40:58 -22.811705 0.5972 BFGS: 25 16:40:58 -22.855171 0.5393 BFGS: 26 16:40:58 -22.893991 0.4682 BFGS: 27 16:40:58 -22.928887 0.3879 BFGS: 28 16:40:58 -22.954997 0.3078 BFGS: 29 16:40:58 -22.976027 0.2625 BFGS: 30 16:40:58 -22.989031 0.3031 BFGS: 31 16:40:58 -23.000790 0.2521 BFGS: 32 16:40:58 -23.010924 0.2441 BFGS: 33 16:40:58 -23.014992 0.2728 BFGS: 34 16:40:58 -23.017836 0.2729 BFGS: 35 16:40:58 -23.020507 0.2496 BFGS: 36 16:40:58 -23.024361 0.1957 BFGS: 37 16:40:58 -23.029728 0.0991 BFGS: 38 16:40:58 -23.034039 0.0725 BFGS: 39 16:40:58 -23.035708 0.0247 BFGS: 40 16:40:58 -23.035966 0.0055 BFGS: 41 16:40:58 -23.035973 0.0013 BFGS: 42 16:40:58 -23.035973 0.0002 BFGS: 43 16:40:58 -23.035973 0.0000 BFGS: 44 16:40:58 -23.035973 0.0000 BFGS: 45 16:40:58 -23.035973 0.0000 BFGS: 46 16:40:58 -23.035973 0.0000 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