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 20:19:42 -59.432382 6.5554 BFGS: 1 20:19:42 -60.677751 6.9574 BFGS: 2 20:19:42 -61.838329 7.2151 BFGS: 3 20:19:42 -63.015506 7.5122 BFGS: 4 20:19:42 -64.186299 7.7423 BFGS: 5 20:19:42 -65.370308 7.9518 BFGS: 6 20:19:42 -66.575190 8.1192 BFGS: 7 20:19:42 -67.801351 8.2713 BFGS: 8 20:19:42 -69.048838 8.4134 BFGS: 9 20:19:42 -70.317206 8.5478 BFGS: 10 20:19:42 -71.607749 8.7034 BFGS: 11 20:19:42 -72.920109 8.8251 BFGS: 12 20:19:42 -74.251231 8.9405 BFGS: 13 20:19:42 -75.600184 9.0492 BFGS: 14 20:19:42 -76.965919 9.1505 BFGS: 15 20:19:42 -78.347241 9.2437 BFGS: 16 20:19:42 -79.742798 9.3275 BFGS: 17 20:19:42 -81.151051 9.4010 BFGS: 18 20:19:42 -82.571489 9.4732 BFGS: 19 20:19:42 -84.001355 9.5222 BFGS: 20 20:19:42 -85.439393 9.5711 BFGS: 21 20:19:42 -86.882516 9.5887 BFGS: 22 20:19:42 -88.327343 9.5882 BFGS: 23 20:19:42 -89.770799 9.5673 BFGS: 24 20:19:42 -91.209424 9.5234 BFGS: 25 20:19:42 -92.639382 9.4537 BFGS: 26 20:19:42 -94.057327 9.3702 BFGS: 27 20:19:42 -95.459148 9.2403 BFGS: 28 20:19:42 -96.839188 9.0901 BFGS: 29 20:19:42 -98.194423 8.9095 BFGS: 30 20:19:42 -99.518591 8.6865 BFGS: 31 20:19:42 -100.803105 8.3949 BFGS: 32 20:19:42 -102.039154 8.0496 BFGS: 33 20:19:42 -103.218397 7.6470 BFGS: 34 20:19:42 -104.331814 7.1816 BFGS: 35 20:19:42 -105.369530 6.6471 BFGS: 36 20:19:42 -106.320738 6.0369 BFGS: 37 20:19:42 -107.173618 5.3437 BFGS: 38 20:19:42 -107.915438 4.5671 BFGS: 39 20:19:42 -108.532958 3.6874 BFGS: 40 20:19:42 -109.010223 2.6947 BFGS: 41 20:19:42 -109.331072 1.5978 BFGS: 42 20:19:42 -109.477108 0.3528 BFGS: 43 20:19:43 -109.483961 0.0433 BFGS: 44 20:19:43 -109.484082 0.0256 BFGS: 45 20:19:43 -109.484128 0.0035 BFGS: 46 20:19:43 -109.484129 0.0006 BFGS: 47 20:19:43 -109.484129 0.0000 BFGS: 48 20:19:43 -109.484129 0.0000 BFGS: 49 20:19:43 -109.484129 0.0000 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, 1.7684603937627212e-36, 0.0], [2.0869743406839582e-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 -2.14786690e-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