element(s): ['Se', 'Zn'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2978', '0.39020285'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se', 'Zn'] representative atom coordinates = [[0.39020285 0.39020285 0.39020285] [0. 0. 0. ]] spacegroup = 205 cell = [[6.2978, 0, 0], [0, 6.2978, 0], [0, 0, 6.2978]] ========================================= Step Time Energy fmax BFGS: 0 16:24:13 -59.432382 6.555407 BFGS: 1 16:24:13 -60.677751 6.957430 BFGS: 2 16:24:13 -61.838329 7.215149 BFGS: 3 16:24:13 -63.015506 7.512152 BFGS: 4 16:24:13 -64.186299 7.742266 BFGS: 5 16:24:13 -65.370308 7.951805 BFGS: 6 16:24:13 -66.575190 8.119222 BFGS: 7 16:24:13 -67.801351 8.271328 BFGS: 8 16:24:13 -69.048838 8.413428 BFGS: 9 16:24:13 -70.317206 8.547795 BFGS: 10 16:24:13 -71.607749 8.703420 BFGS: 11 16:24:13 -72.920109 8.825055 BFGS: 12 16:24:13 -74.251231 8.940471 BFGS: 13 16:24:13 -75.600184 9.049197 BFGS: 14 16:24:13 -76.965919 9.150549 BFGS: 15 16:24:13 -78.347241 9.243670 BFGS: 16 16:24:13 -79.742798 9.327548 BFGS: 17 16:24:13 -81.151051 9.401030 BFGS: 18 16:24:13 -82.571489 9.473235 BFGS: 19 16:24:13 -84.001355 9.522162 BFGS: 20 16:24:13 -85.439393 9.571059 BFGS: 21 16:24:13 -86.882516 9.588713 BFGS: 22 16:24:13 -88.327343 9.588171 BFGS: 23 16:24:13 -89.770799 9.567288 BFGS: 24 16:24:13 -91.209424 9.523397 BFGS: 25 16:24:13 -92.639382 9.453688 BFGS: 26 16:24:13 -94.057327 9.370178 BFGS: 27 16:24:13 -95.459148 9.240278 BFGS: 28 16:24:13 -96.839188 9.090094 BFGS: 29 16:24:13 -98.194423 8.909476 BFGS: 30 16:24:13 -99.518591 8.686478 BFGS: 31 16:24:13 -100.803105 8.394894 BFGS: 32 16:24:13 -102.039154 8.049574 BFGS: 33 16:24:13 -103.218397 7.647015 BFGS: 34 16:24:13 -104.331814 7.181573 BFGS: 35 16:24:13 -105.369530 6.647106 BFGS: 36 16:24:13 -106.320738 6.036924 BFGS: 37 16:24:13 -107.173618 5.343731 BFGS: 38 16:24:13 -107.915438 4.567064 BFGS: 39 16:24:13 -108.532958 3.687387 BFGS: 40 16:24:13 -109.010223 2.694724 BFGS: 41 16:24:13 -109.331072 1.597764 BFGS: 42 16:24:14 -109.477108 0.352790 BFGS: 43 16:24:14 -109.483961 0.043341 BFGS: 44 16:24:14 -109.484082 0.025636 BFGS: 45 16:24:14 -109.484128 0.003481 BFGS: 46 16:24:14 -109.484129 0.000595 BFGS: 47 16:24:14 -109.484129 0.000015 BFGS: 48 16:24:14 -109.484129 0.000001 BFGS: 49 16:24:14 -109.484129 0.000000 Minimization converged after 49 steps. Maximum force component: 2.9477319847190388e-09 eV/Angstrom Maximum stress component: 3.079933874506317e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.36691854 0.36691854 0.36691854] [0.13308146 0.63308146 0.86691854] [0.63308146 0.86691854 0.13308146] [0.86691854 0.13308146 0.63308146] [0.63308146 0.63308146 0.63308146] [0.86691854 0.36691854 0.13308146] [0.36691854 0.13308146 0.86691854] [0.13308146 0.86691854 0.36691854] [1. 1. 1. ] [0.5 1. 0.5 ] [1. 0.5 0.5 ] [0.5 0.5 1. ]] cellpar = Cell([[5.18896744849209, -2.134225105129713e-36, 0.0], [-2.014395766399839e-36, 5.18896744849209, 0.0], [0.0, 0.0, 5.18896744849209]]) forces = [[-2.94773198e-09 -2.94773198e-09 -2.94773198e-09] [ 2.94773198e-09 2.94773198e-09 -2.94773198e-09] [ 2.94773198e-09 -2.94773198e-09 2.94773198e-09] [-2.94773198e-09 2.94773198e-09 2.94773198e-09] [ 2.94773198e-09 2.94773198e-09 2.94773198e-09] [-2.94773198e-09 -2.94773198e-09 2.94773198e-09] [-2.94773198e-09 2.94773198e-09 -2.94773198e-09] [ 2.94773198e-09 -2.94773198e-09 -2.94773198e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-3.07993387e-10 -3.07993387e-10 -3.07993387e-10 0.00000000e+00 0.00000000e+00 2.15069319e-62] energy per atom = -9.123677390667135 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0