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 15:16:58 -101.150976 2.173318 BFGS: 1 15:16:58 -101.738895 1.746708 BFGS: 2 15:16:58 -102.420454 1.274693 BFGS: 3 15:16:58 -102.877790 1.012523 BFGS: 4 15:16:58 -103.209981 0.889932 BFGS: 5 15:16:58 -103.484140 0.828535 BFGS: 6 15:16:58 -103.728427 0.748374 BFGS: 7 15:16:58 -103.941000 0.589906 BFGS: 8 15:16:58 -104.106127 0.663810 BFGS: 9 15:16:58 -104.233162 0.665224 BFGS: 10 15:16:58 -104.385382 0.525068 BFGS: 11 15:16:58 -104.580503 0.261681 BFGS: 12 15:16:58 -104.603256 0.187986 BFGS: 13 15:16:58 -104.611175 0.178277 BFGS: 14 15:16:58 -104.693503 0.127819 BFGS: 15 15:16:58 -104.742180 0.154387 BFGS: 16 15:16:58 -104.760519 0.159376 BFGS: 17 15:16:58 -104.768647 0.140666 BFGS: 18 15:16:58 -104.779825 0.129751 BFGS: 19 15:16:58 -104.781824 0.124140 BFGS: 20 15:16:58 -104.783456 0.106788 BFGS: 21 15:16:58 -104.786049 0.070155 BFGS: 22 15:16:58 -104.789153 0.047319 BFGS: 23 15:16:58 -104.790977 0.021103 BFGS: 24 15:16:58 -104.791356 0.017600 BFGS: 25 15:16:58 -104.791384 0.013332 BFGS: 26 15:16:58 -104.791388 0.012074 BFGS: 27 15:16:58 -104.791400 0.009547 BFGS: 28 15:16:58 -104.791428 0.009914 BFGS: 29 15:16:58 -104.791505 0.014668 BFGS: 30 15:16:58 -104.791699 0.021957 BFGS: 31 15:16:58 -104.792135 0.031312 BFGS: 32 15:16:58 -104.792627 0.036473 BFGS: 33 15:16:58 -104.793169 0.039027 BFGS: 34 15:16:58 -104.793758 0.039713 BFGS: 35 15:16:58 -104.794366 0.038852 BFGS: 36 15:16:58 -104.794962 0.036579 BFGS: 37 15:16:58 -104.795543 0.033035 BFGS: 38 15:16:58 -104.796074 0.028717 BFGS: 39 15:16:58 -104.796523 0.022454 BFGS: 40 15:16:59 -104.796840 0.013328 BFGS: 41 15:16:59 -104.796933 0.003681 BFGS: 42 15:16:59 -104.796941 0.001692 BFGS: 43 15:16:59 -104.796944 0.000109 BFGS: 44 15:16:59 -104.796944 0.000026 BFGS: 45 15:16:59 -104.796944 0.000004 BFGS: 46 15:16:59 -104.796944 0.000000 BFGS: 47 15:16:59 -104.796944 0.000000 BFGS: 48 15:16:59 -104.796944 0.000000 Minimization converged after 48 steps. Maximum force component: 1.7706502303591307e-10 eV/Angstrom Maximum stress component: 1.6379883910004284e-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([[9.517777392667103, 1.8459874504921164e-12, 4.949240334765857e-17], [-4.7588886963351476, 8.242637009614008, 4.291846619939577e-17], [2.9167723809053565e-17, 4.800519680477314e-15, 5.8284245248345155]]) forces = [[ 6.01631328e-29 9.81187632e-27 1.19126667e-11] [ 6.02413432e-29 9.81183117e-27 1.19126667e-11] [ 6.00327820e-29 9.81174086e-27 1.19126667e-11] [-6.02413432e-29 -9.81137962e-27 -1.19126667e-11] [-6.05020447e-29 -9.81146993e-27 -1.19126667e-11] [-6.06584656e-29 -9.81137962e-27 -1.19126667e-11] [ 1.29192056e-10 -1.29868009e-10 2.90100178e-11] [ 4.78729674e-11 1.76817607e-10 2.90100178e-11] [-1.77065023e-10 -4.69495974e-11 2.90100178e-11] [ 1.29192056e-10 -1.29868009e-10 2.90100178e-11] [ 4.78729674e-11 1.76817607e-10 2.90100178e-11] [-1.77065023e-10 -4.69495974e-11 2.90100178e-11] [ 1.29192056e-10 -1.29868009e-10 2.90100178e-11] [ 4.78729674e-11 1.76817607e-10 2.90100178e-11] [-1.77065023e-10 -4.69495974e-11 2.90100178e-11] [-1.29192056e-10 1.29868009e-10 -2.90100178e-11] [-4.78729674e-11 -1.76817607e-10 -2.90100178e-11] [ 1.77065023e-10 4.69495974e-11 -2.90100178e-11] [-1.29192056e-10 1.29868009e-10 -2.90100178e-11] [-4.78729674e-11 -1.76817607e-10 -2.90100178e-11] [ 1.77065023e-10 4.69495974e-11 -2.90100178e-11] [-1.29192056e-10 1.29868009e-10 -2.90100178e-11] [-4.78729674e-11 -1.76817607e-10 -2.90100178e-11] [ 1.77065023e-10 4.69495974e-11 -2.90100178e-11]] stress = [-1.63798839e-11 -1.63798839e-11 -9.03097199e-12 8.79471112e-27 -1.52363427e-27 -1.39306579e-27] energy per atom = -4.366539323855328 =============================================== 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.