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: Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004 ==== 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 15:49:58 -21.736284 1.351578 BFGS: 1 15:49:58 -21.805298 1.221724 BFGS: 2 15:49:58 -21.948050 1.149461 BFGS: 3 15:49:58 -22.051104 1.035209 BFGS: 4 15:49:58 -22.127900 0.888222 BFGS: 5 15:49:58 -22.189451 0.717175 BFGS: 6 15:49:58 -22.243324 0.534124 BFGS: 7 15:49:58 -22.293963 0.559906 BFGS: 8 15:49:58 -22.342879 0.548880 BFGS: 9 15:49:58 -22.391002 0.557201 BFGS: 10 15:49:58 -22.437874 0.629765 BFGS: 11 15:49:58 -22.482833 0.715784 BFGS: 12 15:49:58 -22.525835 0.880157 BFGS: 13 15:49:58 -22.567373 1.027782 BFGS: 14 15:49:58 -22.605194 1.182801 BFGS: 15 15:49:58 -22.644101 1.305877 BFGS: 16 15:49:58 -22.683679 1.399816 BFGS: 17 15:49:58 -22.723743 1.468340 BFGS: 18 15:49:58 -22.764255 1.515008 BFGS: 19 15:49:58 -22.805228 1.542607 BFGS: 20 15:49:58 -22.846650 1.552900 BFGS: 21 15:49:58 -22.888445 1.546585 BFGS: 22 15:49:58 -22.930459 1.523316 BFGS: 23 15:49:59 -22.972463 1.481727 BFGS: 24 15:49:59 -23.014158 1.419392 BFGS: 25 15:49:59 -23.055186 1.332693 BFGS: 26 15:49:59 -23.095145 1.216505 BFGS: 27 15:49:59 -23.133619 1.063501 BFGS: 28 15:49:59 -23.170248 0.862376 BFGS: 29 15:49:59 -23.204988 0.592063 BFGS: 30 15:49:59 -23.235715 0.426621 BFGS: 31 15:49:59 -23.260917 0.353145 BFGS: 32 15:49:59 -23.285047 0.181958 BFGS: 33 15:49:59 -23.295603 0.149227 BFGS: 34 15:49:59 -23.299257 0.036870 BFGS: 35 15:49:59 -23.299629 0.017596 BFGS: 36 15:49:59 -23.299652 0.009898 BFGS: 37 15:49:59 -23.299668 0.004075 BFGS: 38 15:49:59 -23.299670 0.001043 BFGS: 39 15:49:59 -23.299670 0.000201 BFGS: 40 15:49:59 -23.299670 0.000017 BFGS: 41 15:49:59 -23.299670 0.000001 BFGS: 42 15:49:59 -23.299670 0.000000 BFGS: 43 15:49:59 -23.299670 0.000000 Minimization converged after 43 steps. Maximum force component: 8.932303287475363e-10 eV/Angstrom Maximum stress component: 5.487704140737735e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'] basis = [[2.60957909e-33 8.93924621e-01 3.56540230e-02] [0.00000000e+00 6.06075379e-01 5.35654023e-01] [3.07448415e-33 3.93924621e-01 4.64345977e-01] [0.00000000e+00 1.06075379e-01 9.64345977e-01] [5.00000000e-01 3.93924621e-01 3.56540230e-02] [5.00000000e-01 1.06075379e-01 5.35654023e-01] [5.00000000e-01 8.93924621e-01 4.64345977e-01] [5.00000000e-01 6.06075379e-01 9.64345977e-01]] cellpar = Cell([[3.573593534002511, -5.219607288759e-36, 0.0], [-8.349417070646337e-36, 11.398032307935239, 0.0], [0.0, 0.0, 3.8652012690488604]]) forces = [[ 1.10119853e-32 -8.93230329e-10 6.28950470e-10] [-2.20239705e-32 8.93230329e-10 6.28950470e-10] [ 2.75299632e-32 -8.93230329e-10 -6.28950470e-10] [ 1.10119853e-32 8.93230329e-10 -6.28950470e-10] [-8.25898896e-33 -8.93230329e-10 6.28950470e-10] [-1.85827251e-32 8.93230329e-10 6.28950470e-10] [ 2.20239705e-32 -8.93230329e-10 -6.28950470e-10] [ 8.25898896e-33 8.93230329e-10 -6.28950470e-10]] stress = [ 3.50297873e-11 -5.48770414e-11 -2.24815312e-12 0.00000000e+00 0.00000000e+00 4.34606850e-46] energy per atom = -2.9124587861746307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0