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 16:40:59 -21.736284 1.3516 BFGS: 1 16:40:59 -21.805298 1.2217 BFGS: 2 16:40:59 -21.948050 1.1495 BFGS: 3 16:40:59 -22.051104 1.0352 BFGS: 4 16:40:59 -22.127900 0.8882 BFGS: 5 16:40:59 -22.189451 0.7172 BFGS: 6 16:40:59 -22.243324 0.5341 BFGS: 7 16:40:59 -22.293963 0.5599 BFGS: 8 16:40:59 -22.342879 0.5489 BFGS: 9 16:40:59 -22.391002 0.5572 BFGS: 10 16:40:59 -22.437874 0.6298 BFGS: 11 16:40:59 -22.482833 0.7158 BFGS: 12 16:40:59 -22.525835 0.8802 BFGS: 13 16:40:59 -22.567373 1.0278 BFGS: 14 16:40:59 -22.605194 1.1828 BFGS: 15 16:40:59 -22.644101 1.3059 BFGS: 16 16:40:59 -22.683679 1.3998 BFGS: 17 16:40:59 -22.723743 1.4683 BFGS: 18 16:40:59 -22.764255 1.5150 BFGS: 19 16:40:59 -22.805228 1.5426 BFGS: 20 16:40:59 -22.846650 1.5529 BFGS: 21 16:40:59 -22.888445 1.5466 BFGS: 22 16:40:59 -22.930459 1.5233 BFGS: 23 16:40:59 -22.972463 1.4817 BFGS: 24 16:40:59 -23.014158 1.4194 BFGS: 25 16:40:59 -23.055186 1.3327 BFGS: 26 16:40:59 -23.095145 1.2165 BFGS: 27 16:40:59 -23.133619 1.0635 BFGS: 28 16:40:59 -23.170248 0.8624 BFGS: 29 16:40:59 -23.204988 0.5921 BFGS: 30 16:40:59 -23.235715 0.4266 BFGS: 31 16:40:59 -23.260917 0.3531 BFGS: 32 16:40:59 -23.285047 0.1820 BFGS: 33 16:40:59 -23.295603 0.1492 BFGS: 34 16:40:59 -23.299257 0.0369 BFGS: 35 16:40:59 -23.299629 0.0176 BFGS: 36 16:40:59 -23.299652 0.0099 BFGS: 37 16:40:59 -23.299668 0.0041 BFGS: 38 16:40:59 -23.299670 0.0010 BFGS: 39 16:40:59 -23.299670 0.0002 BFGS: 40 16:40:59 -23.299670 0.0000 BFGS: 41 16:40:59 -23.299670 0.0000 BFGS: 42 16:40:59 -23.299670 0.0000 BFGS: 43 16:40:59 -23.299670 0.0000 Minimization converged after 43 steps. Maximum force component: 8.932478783147505e-10 eV/Angstrom Maximum stress component: 5.487803430788805e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['As', 'As', 'As', 'As', 'As', 'As', 'As', 'As'] basis = [[3.61111865e-35 8.93924621e-01 3.56540230e-02] [1.52649880e-35 6.06075379e-01 5.35654023e-01] [5.53033358e-37 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([[3.5735935340025105, 3.864088853043182e-36, 0.0], [2.4317595993364647e-35, 11.398032307935129, 0.0], [0.0, 0.0, 3.865201269048861]]) forces = [[ 4.40479411e-32 -8.93247878e-10 6.28955800e-10] [-8.80958822e-32 8.93247878e-10 6.28955800e-10] [-8.80958822e-32 -8.93247878e-10 -6.28955800e-10] [ 8.80958822e-32 8.93247878e-10 -6.28955800e-10] [ 4.40479411e-32 -8.93247878e-10 6.28955800e-10] [-8.80958822e-32 8.93247878e-10 6.28955800e-10] [-8.80958822e-32 -8.93247878e-10 -6.28955800e-10] [ 8.80958822e-32 8.93247878e-10 -6.28955800e-10]] stress = [ 3.50294314e-11 -5.48780343e-11 -2.24815277e-12 0.00000000e+00 0.00000000e+00 2.42089197e-33] energy per atom = -2.9124587861746303 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0