element(s): ['Se'] AFLOW prototype label: A_hP3_152_a Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5086', '1.120503', '0.78013909'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Se'] representative atom coordinates = [[0.21986091 0. 0.33333333]] spacegroup = 152 cell = [[4.5086, 0, 0], [-2.2543, 3.9045621355025, 0], [0, 0, 5.0519]] ========================================= Step Time Energy fmax BFGS: 0 16:05:02 -18.502278 5.843982 BFGS: 1 16:05:02 -19.443678 5.859595 BFGS: 2 16:05:02 -20.261691 5.551806 BFGS: 3 16:05:02 -21.784650 7.335614 BFGS: 4 16:05:02 -23.055097 9.440594 BFGS: 5 16:05:02 -24.580526 11.368566 BFGS: 6 16:05:02 -26.467933 13.283673 BFGS: 7 16:05:02 -28.583531 14.943078 BFGS: 8 16:05:02 -30.940881 16.519627 BFGS: 9 16:05:02 -33.545582 18.030772 BFGS: 10 16:05:02 -36.392532 19.355774 BFGS: 11 16:05:02 -39.469398 20.444916 BFGS: 12 16:05:02 -42.733978 21.120557 BFGS: 13 16:05:03 -46.123464 21.036073 BFGS: 14 16:05:03 -49.543717 19.695023 BFGS: 15 16:05:03 -52.415962 17.022219 BFGS: 16 16:05:03 -54.383186 13.653117 BFGS: 17 16:05:03 -55.438833 10.331107 BFGS: 18 16:05:03 -55.941028 8.365540 BFGS: 19 16:05:03 -56.315712 7.890322 BFGS: 20 16:05:03 -56.692640 7.532829 BFGS: 21 16:05:03 -57.136993 7.831145 BFGS: 22 16:05:03 -57.739799 9.222863 BFGS: 23 16:05:03 -58.540729 11.022373 BFGS: 24 16:05:03 -59.540037 13.817687 BFGS: 25 16:05:03 -60.727066 17.204244 BFGS: 26 16:05:03 -62.090975 20.953641 BFGS: 27 16:05:03 -63.630681 24.850847 BFGS: 28 16:05:03 -65.348370 28.986641 BFGS: 29 16:05:03 -67.243200 33.055664 BFGS: 30 16:05:03 -69.322755 37.110777 BFGS: 31 16:05:03 -71.565007 40.314209 BFGS: 32 16:05:03 -73.925444 42.084031 BFGS: 33 16:05:03 -76.313540 41.133371 BFGS: 34 16:05:03 -78.528504 34.585150 BFGS: 35 16:05:03 -80.192646 17.098919 BFGS: 36 16:05:03 -80.604305 19.740829 BFGS: 37 16:05:03 -80.808865 4.177513 BFGS: 38 16:05:03 -80.856912 2.085579 BFGS: 39 16:05:03 -80.875351 0.094458 BFGS: 40 16:05:03 -80.875408 0.004235 BFGS: 41 16:05:03 -80.875409 0.000280 BFGS: 42 16:05:03 -80.875409 0.000027 BFGS: 43 16:05:03 -80.875409 0.000000 BFGS: 44 16:05:03 -80.875409 0.000000 BFGS: 45 16:05:03 -80.875409 0.000000 Minimization converged after 45 steps. Maximum force component: 6.289666057330895e-10 eV/Angstrom Maximum stress component: 1.26578162548482e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Se', 'Se', 'Se'] basis = [[3.33333333e-01 4.29155024e-33 3.33333330e-01] [1.00000000e+00 3.33333333e-01 6.66666663e-01] [6.66666667e-01 6.66666667e-01 9.99999997e-01]] cellpar = Cell([[3.735859016983552, 4.0235882505807585e-17, 7.77418174261956e-36], [-1.867929508491776, 3.235348813664918, -3.0112068803308063e-36], [8.094999473206256e-36, -5.389917132664485e-35, 2.2877370856490025]]) forces = [[ 6.28966606e-10 6.77408498e-27 1.30885579e-45] [-3.14483303e-10 5.44701059e-10 -6.01568783e-31] [-3.14483303e-10 -5.44701059e-10 -1.20313757e-30]] stress = [ 6.70558646e-11 6.70558646e-11 1.26578163e-10 2.30692049e-46 -9.56164364e-46 -2.48317847e-27] energy per atom = -26.95846951576083 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hP3_152_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.