element(s): ['Se'] AFLOW prototype label: A_hR1_166_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0544605', '1.1720264'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se'] representative atom coordinates = [[0 0 0]] spacegroup = 166 cell = [[4.0545, 0, 0], [-2.02725, 3.511299999644, 0], [0, 0, 4.7519]] ========================================= Step Time Energy fmax BFGS: 0 15:52:34 -26.459513 15.1678 BFGS: 1 15:52:34 -28.791070 16.3934 BFGS: 2 15:52:34 -31.295105 17.5520 BFGS: 3 15:52:34 -33.981596 18.6869 BFGS: 4 15:52:34 -36.846219 19.7230 BFGS: 5 15:52:34 -39.849391 20.4701 BFGS: 6 15:52:34 -42.907657 20.8887 BFGS: 7 15:52:34 -45.949847 20.8572 BFGS: 8 15:52:34 -48.773338 20.1607 BFGS: 9 15:52:34 -51.228437 18.6893 BFGS: 10 15:52:34 -53.176082 16.6042 BFGS: 11 15:52:34 -54.528751 14.3424 BFGS: 12 15:52:34 -55.393493 12.4477 BFGS: 13 15:52:34 -55.998265 11.3659 BFGS: 14 15:52:34 -56.527042 10.9021 BFGS: 15 15:52:34 -57.059636 10.5655 BFGS: 16 15:52:34 -57.605906 10.3652 BFGS: 17 15:52:34 -58.170038 10.2161 BFGS: 18 15:52:34 -58.761497 10.6656 BFGS: 19 15:52:34 -59.391413 14.2960 BFGS: 20 15:52:34 -60.075948 18.1019 BFGS: 21 15:52:34 -60.827664 22.0862 BFGS: 22 15:52:34 -61.666986 26.1946 BFGS: 23 15:52:34 -62.604418 30.4789 BFGS: 24 15:52:34 -63.654011 34.8603 BFGS: 25 15:52:34 -64.830086 39.3618 BFGS: 26 15:52:34 -66.124975 43.9036 BFGS: 27 15:52:34 -67.510042 48.5645 BFGS: 28 15:52:35 -68.926611 53.2748 BFGS: 29 15:52:35 -70.242292 57.9724 BFGS: 30 15:52:35 -71.223809 62.6818 BFGS: 31 15:52:35 -71.505915 66.7891 BFGS: 32 15:52:35 -71.742708 64.6070 BFGS: 33 15:52:35 -72.333978 60.1352 BFGS: 34 15:52:35 -74.454011 43.7614 BFGS: 35 15:52:35 -76.672592 26.5252 BFGS: 36 15:52:35 -78.946950 28.9632 BFGS: 37 15:52:35 -80.626769 16.6397 BFGS: 38 15:52:35 -80.834952 4.3359 BFGS: 39 15:52:35 -80.871437 1.8860 BFGS: 40 15:52:35 -80.874618 0.7561 BFGS: 41 15:52:36 -80.875408 0.0180 BFGS: 42 15:52:36 -80.875409 0.0003 BFGS: 43 15:52:36 -80.875409 0.0000 BFGS: 44 15:52:36 -80.875409 0.0000 Minimization converged after 44 steps. Maximum force component: 4.010458551782531e-31 eV/Angstrom Maximum stress component: 4.752853742543851e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se'] basis = [[0.00000000e+00 0.00000000e+00 1.33150711e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.7358590169968453, 8.030456125743984e-17, -8.247126094496714e-17], [-1.8679295084984227, 3.235348813676429, -1.613966469378207e-16], [-1.7422402791412943e-16, 1.4572507286707954e-16, 2.2877370856609023]]) forces = [[-3.27452570e-31 -7.03879210e-48 7.22870595e-48] [ 3.05418943e-47 -2.55459584e-47 -4.01045855e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.32504213e-10 3.32504213e-10 4.75285374e-10 -2.20449730e-26 2.52028642e-26 -1.02459833e-25] energy per atom = -26.958469515760722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR1_166_a, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.