element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:07:58 -101.150976 2.1733 BFGS: 1 16:07:58 -101.738895 1.7467 BFGS: 2 16:07:58 -102.420454 1.2747 BFGS: 3 16:07:58 -102.877790 1.0125 BFGS: 4 16:07:58 -103.209981 0.8899 BFGS: 5 16:07:58 -103.484140 0.8285 BFGS: 6 16:07:58 -103.728427 0.7484 BFGS: 7 16:07:58 -103.941000 0.5899 BFGS: 8 16:07:59 -104.106127 0.6638 BFGS: 9 16:07:59 -104.233162 0.6652 BFGS: 10 16:07:59 -104.385382 0.5251 BFGS: 11 16:07:59 -104.580503 0.2617 BFGS: 12 16:07:59 -104.603256 0.1880 BFGS: 13 16:07:59 -104.611175 0.1783 BFGS: 14 16:07:59 -104.693503 0.1278 BFGS: 15 16:07:59 -104.742180 0.1544 BFGS: 16 16:07:59 -104.760519 0.1594 BFGS: 17 16:07:59 -104.768647 0.1407 BFGS: 18 16:07:59 -104.779825 0.1298 BFGS: 19 16:07:59 -104.781824 0.1241 BFGS: 20 16:07:59 -104.783456 0.1068 BFGS: 21 16:07:59 -104.786049 0.0702 BFGS: 22 16:07:59 -104.789153 0.0473 BFGS: 23 16:07:59 -104.790977 0.0211 BFGS: 24 16:07:59 -104.791356 0.0176 BFGS: 25 16:08:00 -104.791384 0.0133 BFGS: 26 16:08:01 -104.791388 0.0121 BFGS: 27 16:08:01 -104.791400 0.0095 BFGS: 28 16:08:02 -104.791428 0.0099 BFGS: 29 16:08:02 -104.791505 0.0147 BFGS: 30 16:08:02 -104.791699 0.0220 BFGS: 31 16:08:03 -104.792135 0.0313 BFGS: 32 16:08:03 -104.792627 0.0365 BFGS: 33 16:08:03 -104.793169 0.0390 BFGS: 34 16:08:03 -104.793758 0.0397 BFGS: 35 16:08:03 -104.794366 0.0389 BFGS: 36 16:08:03 -104.794962 0.0366 BFGS: 37 16:08:03 -104.795543 0.0330 BFGS: 38 16:08:03 -104.796074 0.0287 BFGS: 39 16:08:03 -104.796523 0.0225 BFGS: 40 16:08:03 -104.796840 0.0133 BFGS: 41 16:08:03 -104.796933 0.0037 BFGS: 42 16:08:03 -104.796941 0.0017 BFGS: 43 16:08:03 -104.796944 0.0001 BFGS: 44 16:08:03 -104.796944 0.0000 BFGS: 45 16:08:03 -104.796944 0.0000 BFGS: 46 16:08:03 -104.796944 0.0000 BFGS: 47 16:08:03 -104.796944 0.0000 BFGS: 48 16:08:03 -104.796944 0.0000 Minimization converged after 48 steps. Maximum force component: 1.770661802554074e-10 eV/Angstrom Maximum stress component: 1.6379936477251607e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0.20291784] [0.66666667 0.33333333 0.53625118] [0.33333333 0.66666667 0.86958451] [1. 1. 0.79708216] [0.66666667 0.33333333 0.13041549] [0.33333333 0.66666667 0.46374882] [0.73430595 0.76569405 0.26569405] [0.23430595 0.9686119 0.26569405] [0.0313881 0.26569405 0.26569405] [0.40097261 0.09902739 0.59902739] [0.90097261 0.30194523 0.59902739] [0.69805477 0.59902739 0.59902739] [0.06763928 0.43236072 0.93236072] [0.56763928 0.63527856 0.93236072] [0.36472144 0.93236072 0.93236072] [0.26569405 0.23430595 0.73430595] [0.76569405 0.0313881 0.73430595] [0.9686119 0.73430595 0.73430595] [0.93236072 0.56763928 0.06763928] [0.43236072 0.36472144 0.06763928] [0.63527856 0.06763928 0.06763928] [0.59902739 0.90097261 0.40097261] [0.09902739 0.69805477 0.40097261] [0.30194523 0.40097261 0.40097261]] cellpar = Cell([[9.517777392667098, 4.920473194203006e-14, 4.949240334914808e-17], [-4.758888696333593, 8.242637009614901, 4.291846619865754e-17], [2.916772380905168e-17, 4.8005196804773194e-15, 5.8284245248345234]]) forces = [[ 5.93489083e-29 9.81950718e-27 1.19218767e-11] [ 5.93489083e-29 9.81950718e-27 1.19218767e-11] [ 5.91403471e-29 9.81950718e-27 1.19218767e-11] [-5.93489083e-29 -9.81950718e-27 -1.19218767e-11] [-5.96617500e-29 -9.81932656e-27 -1.19218767e-11] [-5.95053291e-29 -9.81950718e-27 -1.19218767e-11] [ 1.29191013e-10 -1.29869948e-10 2.90101016e-11] [ 4.78751676e-11 1.76817673e-10 2.90101016e-11] [-1.77066180e-10 -4.69477251e-11 2.90101016e-11] [ 1.29191013e-10 -1.29869948e-10 2.90101016e-11] [ 4.78751676e-11 1.76817673e-10 2.90101016e-11] [-1.77066180e-10 -4.69477251e-11 2.90101016e-11] [ 1.29191013e-10 -1.29869948e-10 2.90101016e-11] [ 4.78751676e-11 1.76817673e-10 2.90101016e-11] [-1.77066180e-10 -4.69477251e-11 2.90101016e-11] [-1.29191013e-10 1.29869948e-10 -2.90101016e-11] [-4.78751676e-11 -1.76817673e-10 -2.90101016e-11] [ 1.77066180e-10 4.69477251e-11 -2.90101016e-11] [-1.29191013e-10 1.29869948e-10 -2.90101016e-11] [-4.78751676e-11 -1.76817673e-10 -2.90101016e-11] [ 1.77066180e-10 4.69477251e-11 -2.90101016e-11] [-1.29191013e-10 1.29869948e-10 -2.90101016e-11] [-4.78751676e-11 -1.76817673e-10 -2.90101016e-11] [ 1.77066180e-10 4.69477251e-11 -2.90101016e-11]] stress = [-1.63799365e-11 -1.63799365e-11 -9.03106426e-12 8.79471009e-27 -1.52365041e-27 -2.58727411e-27] energy per atom = -4.366539323855332 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.