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 10:56:35 -26.459513 15.167806 BFGS: 1 10:56:35 -28.791070 16.393360 BFGS: 2 10:56:35 -31.295105 17.551967 BFGS: 3 10:56:35 -33.981596 18.686893 BFGS: 4 10:56:35 -36.846219 19.723030 BFGS: 5 10:56:36 -39.849391 20.470121 BFGS: 6 10:56:36 -42.907657 20.888653 BFGS: 7 10:56:36 -45.949847 20.857151 BFGS: 8 10:56:36 -48.773338 20.160667 BFGS: 9 10:56:37 -51.228437 18.689263 BFGS: 10 10:56:37 -53.176082 16.604160 BFGS: 11 10:56:37 -54.528751 14.342411 BFGS: 12 10:56:38 -55.393493 12.447748 BFGS: 13 10:56:38 -55.998265 11.365942 BFGS: 14 10:56:38 -56.527042 10.902112 BFGS: 15 10:56:38 -57.059636 10.565484 BFGS: 16 10:56:39 -57.605906 10.365163 BFGS: 17 10:56:39 -58.170038 10.216073 BFGS: 18 10:56:40 -58.761497 10.665573 BFGS: 19 10:56:40 -59.391413 14.296047 BFGS: 20 10:56:40 -60.075948 18.101887 BFGS: 21 10:56:41 -60.827664 22.086155 BFGS: 22 10:56:41 -61.666986 26.194636 BFGS: 23 10:56:42 -62.604418 30.478889 BFGS: 24 10:56:42 -63.654011 34.860257 BFGS: 25 10:56:42 -64.830086 39.361790 BFGS: 26 10:56:43 -66.124975 43.903561 BFGS: 27 10:56:43 -67.510042 48.564464 BFGS: 28 10:56:44 -68.926611 53.274792 BFGS: 29 10:56:44 -70.242292 57.972427 BFGS: 30 10:56:45 -71.223809 62.681802 BFGS: 31 10:56:45 -71.505915 66.789096 BFGS: 32 10:56:45 -71.742708 64.606985 BFGS: 33 10:56:46 -72.333978 60.135192 BFGS: 34 10:56:46 -74.454011 43.761443 BFGS: 35 10:56:47 -76.672592 26.525222 BFGS: 36 10:56:47 -78.946950 28.963202 BFGS: 37 10:56:48 -80.626769 16.639717 BFGS: 38 10:56:48 -80.834952 4.335904 BFGS: 39 10:56:49 -80.871437 1.885996 BFGS: 40 10:56:49 -80.874618 0.756126 BFGS: 41 10:56:50 -80.875408 0.018018 BFGS: 42 10:56:50 -80.875409 0.000295 BFGS: 43 10:56:51 -80.875409 0.000001 BFGS: 44 10:56:51 -80.875409 0.000000 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.