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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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 16:07:07 -101.499460 1.5583 BFGS: 1 16:07:07 -101.780871 1.4152 BFGS: 2 16:07:07 -102.102995 1.2358 BFGS: 3 16:07:07 -102.335651 1.1094 BFGS: 4 16:07:07 -102.562592 0.9955 BFGS: 5 16:07:07 -102.804621 0.8764 BFGS: 6 16:07:07 -103.102637 0.8821 BFGS: 7 16:07:07 -103.517936 1.1788 BFGS: 8 16:07:08 -104.033591 1.4258 BFGS: 9 16:07:08 -104.560495 1.4382 BFGS: 10 16:07:08 -105.009633 1.0090 BFGS: 11 16:07:08 -105.234806 0.5114 BFGS: 12 16:07:08 -105.270670 0.4198 BFGS: 13 16:07:08 -105.287948 0.2875 BFGS: 14 16:07:08 -105.292781 0.2746 BFGS: 15 16:07:08 -105.307450 0.2104 BFGS: 16 16:07:08 -105.316197 0.1829 BFGS: 17 16:07:08 -105.321405 0.1680 BFGS: 18 16:07:08 -105.323926 0.1639 BFGS: 19 16:07:08 -105.326104 0.1579 BFGS: 20 16:07:09 -105.328392 0.1471 BFGS: 21 16:07:09 -105.331874 0.1260 BFGS: 22 16:07:09 -105.337455 0.1265 BFGS: 23 16:07:09 -105.343129 0.1295 BFGS: 24 16:07:09 -105.348847 0.1126 BFGS: 25 16:07:09 -105.353974 0.1135 BFGS: 26 16:07:09 -105.357709 0.1137 BFGS: 27 16:07:09 -105.359427 0.1109 BFGS: 28 16:07:09 -105.361278 0.1052 BFGS: 29 16:07:10 -105.365809 0.1022 BFGS: 30 16:07:10 -105.372152 0.1247 BFGS: 31 16:07:10 -105.378319 0.1023 BFGS: 32 16:07:11 -105.381769 0.0395 BFGS: 33 16:07:11 -105.382265 0.0076 BFGS: 34 16:07:11 -105.382302 0.0009 BFGS: 35 16:07:11 -105.382302 0.0002 BFGS: 36 16:07:11 -105.382302 0.0000 BFGS: 37 16:07:11 -105.382302 0.0000 BFGS: 38 16:07:11 -105.382302 0.0000 BFGS: 39 16:07:11 -105.382302 0.0000 BFGS: 40 16:07:12 -105.382302 0.0000 BFGS: 41 16:07:12 -105.382302 0.0000 BFGS: 42 16:07:12 -105.382302 0.0000 Minimization converged after 42 steps. Maximum force component: 5.762587664655228e-09 eV/Angstrom Maximum stress component: 1.507564184326817e-10 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 = [[1.11735826e-31 2.14598705e-31 2.04880577e-01] [6.66666667e-01 3.33333333e-01 5.38213911e-01] [3.33333333e-01 6.66666667e-01 8.71547244e-01] [1.00000000e+00 1.00000000e+00 7.95119423e-01] [6.66666667e-01 3.33333333e-01 1.28452756e-01] [3.33333333e-01 6.66666667e-01 4.61786089e-01] [7.34960192e-01 7.65039808e-01 2.65039808e-01] [2.34960192e-01 9.69920385e-01 2.65039808e-01] [3.00796152e-02 2.65039808e-01 2.65039808e-01] [4.01626859e-01 9.83731410e-02 5.98373141e-01] [9.01626859e-01 3.03253718e-01 5.98373141e-01] [6.96746282e-01 5.98373141e-01 5.98373141e-01] [6.82935257e-02 4.31706474e-01 9.31706474e-01] [5.68293526e-01 6.36587051e-01 9.31706474e-01] [3.63412949e-01 9.31706474e-01 9.31706474e-01] [2.65039808e-01 2.34960192e-01 7.34960192e-01] [7.65039808e-01 3.00796152e-02 7.34960192e-01] [9.69920385e-01 7.34960192e-01 7.34960192e-01] [9.31706474e-01 5.68293526e-01 6.82935257e-02] [4.31706474e-01 3.63412949e-01 6.82935257e-02] [6.36587051e-01 6.82935257e-02 6.82935257e-02] [5.98373141e-01 9.01626859e-01 4.01626859e-01] [9.83731410e-02 6.96746282e-01 4.01626859e-01] [3.03253718e-01 4.01626859e-01 4.01626859e-01]] cellpar = Cell([[9.550480538432211, -9.354807203767106e-14, 5.505370033397968e-17], [-4.775240269216026, 8.270958764631224, 3.011510174733573e-17], [3.227688589082448e-17, 4.810372239109213e-15, 5.848451028685201]]) forces = [[-4.12579502e-27 -6.14946346e-25 -7.47654471e-10] [-4.12705069e-27 -6.14945621e-25 -7.47654471e-10] [-4.12788780e-27 -6.14945621e-25 -7.47654471e-10] [ 4.13877024e-27 6.14948521e-25 7.47654471e-10] [ 4.13751458e-27 6.14949246e-25 7.47654471e-10] [ 4.13960736e-27 6.14948521e-25 7.47654471e-10] [ 2.37262508e-09 -5.28422735e-09 -2.04887874e-09] [ 3.38996259e-09 4.69686727e-09 -2.04887874e-09] [-5.76258766e-09 5.87360083e-10 -2.04887874e-09] [ 2.37262508e-09 -5.28422735e-09 -2.04887874e-09] [ 3.38996259e-09 4.69686727e-09 -2.04887874e-09] [-5.76258766e-09 5.87360083e-10 -2.04887874e-09] [ 2.37262508e-09 -5.28422735e-09 -2.04887874e-09] [ 3.38996259e-09 4.69686727e-09 -2.04887874e-09] [-5.76258766e-09 5.87360083e-10 -2.04887874e-09] [-2.37262508e-09 5.28422735e-09 2.04887874e-09] [-3.38996259e-09 -4.69686727e-09 2.04887874e-09] [ 5.76258766e-09 -5.87360083e-10 2.04887874e-09] [-2.37262508e-09 5.28422735e-09 2.04887874e-09] [-3.38996259e-09 -4.69686727e-09 2.04887874e-09] [ 5.76258766e-09 -5.87360083e-10 2.04887874e-09] [-2.37262508e-09 5.28422735e-09 2.04887874e-09] [-3.38996259e-09 -4.69686727e-09 2.04887874e-09] [ 5.76258766e-09 -5.87360083e-10 2.04887874e-09]] stress = [-1.50756418e-10 -1.50756418e-10 -1.88320398e-11 1.14192114e-25 -2.50175663e-27 -3.25648814e-26] energy per atom = -4.390929268958305 =============================================== 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.