element(s): ['S', 'Se'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.421'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'Se'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[5.421, 0, 0], [0, 5.421, 0], [0, 0, 5.421]] ========================================= Step Time Energy fmax BFGS: 0 16:55:21 -71.492828 15.624844 BFGS: 1 16:55:21 -73.877519 16.160882 BFGS: 2 16:55:22 -76.339424 16.665755 BFGS: 3 16:55:22 -78.890983 17.295650 BFGS: 4 16:55:23 -81.525178 17.844570 BFGS: 5 16:55:23 -84.241402 18.372267 BFGS: 6 16:55:23 -87.036962 18.902029 BFGS: 7 16:55:24 -89.911997 19.431506 BFGS: 8 16:55:24 -92.866262 19.957939 BFGS: 9 16:55:25 -95.899065 20.478096 BFGS: 10 16:55:25 -99.009190 20.988208 BFGS: 11 16:55:25 -102.194808 21.483893 BFGS: 12 16:55:26 -105.453383 21.960065 BFGS: 13 16:55:26 -108.781559 22.410840 BFGS: 14 16:55:26 -112.175027 22.829423 BFGS: 15 16:55:27 -115.630027 23.223020 BFGS: 16 16:55:27 -119.138923 23.553264 BFGS: 17 16:55:28 -122.693040 23.824117 BFGS: 18 16:55:28 -126.293497 24.128262 BFGS: 19 16:55:28 -129.922877 24.248101 BFGS: 20 16:55:29 -133.562912 24.267548 BFGS: 21 16:55:29 -137.203438 24.229323 BFGS: 22 16:55:30 -140.822105 23.994577 BFGS: 23 16:55:30 -144.393698 23.597453 BFGS: 24 16:55:31 -147.891878 23.010942 BFGS: 25 16:55:31 -151.285972 22.204123 BFGS: 26 16:55:31 -154.553775 21.240339 BFGS: 27 16:55:32 -157.642292 19.886898 BFGS: 28 16:55:32 -160.502741 18.191172 BFGS: 29 16:55:33 -163.084390 16.211517 BFGS: 30 16:55:33 -165.331646 13.670414 BFGS: 31 16:55:34 -167.159263 10.603942 BFGS: 32 16:55:34 -168.482593 6.932383 BFGS: 33 16:55:35 -169.205881 2.586412 BFGS: 34 16:55:35 -169.306323 0.385328 BFGS: 35 16:55:36 -169.308450 0.016838 BFGS: 36 16:55:36 -169.308454 0.000103 BFGS: 37 16:55:37 -169.308454 0.000000 BFGS: 38 16:55:37 -169.308454 0.000000 Minimization converged after 38 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.275661365354267e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'Se', 'Se', 'Se', 'Se'] basis = [[0.0000000e+00 0.0000000e+00 0.0000000e+00] [0.0000000e+00 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 5.0000000e-01] [5.0000000e-01 5.0000000e-01 0.0000000e+00] [5.0000000e-01 5.0000000e-01 5.0000000e-01] [5.0000000e-01 0.0000000e+00 6.3868037e-49] [0.0000000e+00 5.0000000e-01 0.0000000e+00] [0.0000000e+00 0.0000000e+00 5.0000000e-01]] cellpar = Cell([[4.285259408944938, -5.429975773733614e-32, 1.9245057542340035e-32], [-1.8181549740653424e-32, 4.2852594089449365, -1.678226742041548e-17], [9.22290351877764e-32, -1.678226742041555e-17, 4.2852594089449365]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.27566137e-15 2.27566137e-15 2.27566137e-15 -5.86283387e-31 -5.59351722e-34 4.76229996e-50] energy per atom = -21.163556788834494 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0