element(s): ['Ga'] AFLOW prototype label: A_oC8_63_g Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7917', '0.59708408', '0.58838251', '0.83822815', '0.82662815'] model name: Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0.33822815 0.32662815 0.25 ]] spacegroup = 63 cell = [[7.7917, 0, 0], [0, 4.6523, 0], [0, 0, 4.5845]] ========================================= Step Time Energy fmax BFGS: 0 15:48:16 -20.179487 0.534717 BFGS: 1 15:48:16 -20.212048 0.426707 BFGS: 2 15:48:16 -20.289970 0.480878 BFGS: 3 15:48:16 -20.302287 0.485769 BFGS: 4 15:48:16 -20.343878 0.450469 BFGS: 5 15:48:16 -20.380231 0.385039 BFGS: 6 15:48:16 -20.412789 0.327085 BFGS: 7 15:48:16 -20.439995 0.340486 BFGS: 8 15:48:16 -20.459339 0.330874 BFGS: 9 15:48:17 -20.467551 0.296119 BFGS: 10 15:48:17 -20.469447 0.276463 BFGS: 11 15:48:17 -20.476081 0.201197 BFGS: 12 15:48:17 -20.483580 0.173704 BFGS: 13 15:48:17 -20.492905 0.194247 BFGS: 14 15:48:17 -20.502744 0.193213 BFGS: 15 15:48:17 -20.512902 0.185670 BFGS: 16 15:48:17 -20.522404 0.160459 BFGS: 17 15:48:17 -20.530684 0.126555 BFGS: 18 15:48:17 -20.537115 0.092024 BFGS: 19 15:48:17 -20.541190 0.122221 BFGS: 20 15:48:17 -20.542559 0.140649 BFGS: 21 15:48:17 -20.543259 0.144944 BFGS: 22 15:48:17 -20.545854 0.146393 BFGS: 23 15:48:17 -20.549903 0.132101 BFGS: 24 15:48:17 -20.554742 0.107187 BFGS: 25 15:48:17 -20.560664 0.103786 BFGS: 26 15:48:17 -20.565451 0.084977 BFGS: 27 15:48:17 -20.568339 0.038661 BFGS: 28 15:48:17 -20.568921 0.022695 BFGS: 29 15:48:17 -20.568971 0.023086 BFGS: 30 15:48:17 -20.569009 0.021737 BFGS: 31 15:48:17 -20.569053 0.018523 BFGS: 32 15:48:17 -20.569131 0.011834 BFGS: 33 15:48:17 -20.569221 0.007215 BFGS: 34 15:48:17 -20.569278 0.004905 BFGS: 35 15:48:17 -20.569291 0.001347 BFGS: 36 15:48:17 -20.569292 0.000209 BFGS: 37 15:48:17 -20.569292 0.000020 BFGS: 38 15:48:17 -20.569292 0.000002 BFGS: 39 15:48:17 -20.569292 0.000000 BFGS: 40 15:48:17 -20.569292 0.000000 BFGS: 41 15:48:17 -20.569292 0.000000 Minimization converged after 41 steps. Maximum force component: 6.108280504665832e-10 eV/Angstrom Maximum stress component: 9.323185333330858e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.32195123 0.34500086 0.25 ] [0.67804877 0.65499914 0.75 ] [0.67804877 0.34500086 0.25 ] [0.32195123 0.65499914 0.75 ] [0.82195123 0.84500086 0.25 ] [0.17804877 0.15499914 0.75 ] [0.17804877 0.84500086 0.25 ] [0.82195123 0.15499914 0.75 ]] cellpar = Cell([[7.214676252272827, 3.229401474622294e-36, 0.0], [-2.4031380229309784e-37, 5.050989876048681, 0.0], [0.0, 0.0, 4.777586056107415]]) forces = [[ 6.10828050e-10 3.54539020e-11 -1.17776589e-31] [-6.10828050e-10 -3.54539020e-11 1.17776589e-31] [-6.10828050e-10 3.54539020e-11 0.00000000e+00] [ 6.10828050e-10 -3.54539020e-11 0.00000000e+00] [ 6.10828050e-10 3.54539020e-11 -1.17776589e-31] [-6.10828050e-10 -3.54539020e-11 1.17776589e-31] [-6.10828050e-10 3.54539020e-11 -2.35553179e-31] [ 6.10828050e-10 -3.54539020e-11 2.35553179e-31]] stress = [-1.83260625e-11 -9.32318533e-11 -5.59048659e-12 0.00000000e+00 0.00000000e+00 1.30222219e-48] energy per atom = -2.571161480351855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0