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 15:15:05 -101.499460 1.558332 BFGS: 1 15:15:05 -101.780871 1.415154 BFGS: 2 15:15:05 -102.102995 1.235806 BFGS: 3 15:15:05 -102.335651 1.109435 BFGS: 4 15:15:06 -102.562592 0.995492 BFGS: 5 15:15:06 -102.804621 0.876400 BFGS: 6 15:15:07 -103.102637 0.882094 BFGS: 7 15:15:07 -103.517936 1.178810 BFGS: 8 15:15:08 -104.033591 1.425789 BFGS: 9 15:15:08 -104.560495 1.438226 BFGS: 10 15:15:08 -105.009633 1.008968 BFGS: 11 15:15:08 -105.234806 0.511380 BFGS: 12 15:15:08 -105.270670 0.419828 BFGS: 13 15:15:09 -105.287948 0.287483 BFGS: 14 15:15:09 -105.292781 0.274567 BFGS: 15 15:15:10 -105.307450 0.210379 BFGS: 16 15:15:10 -105.316197 0.182884 BFGS: 17 15:15:11 -105.321405 0.167993 BFGS: 18 15:15:11 -105.323926 0.163932 BFGS: 19 15:15:11 -105.326104 0.157909 BFGS: 20 15:15:12 -105.328392 0.147068 BFGS: 21 15:15:12 -105.331874 0.126022 BFGS: 22 15:15:13 -105.337455 0.126462 BFGS: 23 15:15:13 -105.343129 0.129492 BFGS: 24 15:15:13 -105.348847 0.112608 BFGS: 25 15:15:14 -105.353974 0.113517 BFGS: 26 15:15:14 -105.357709 0.113731 BFGS: 27 15:15:14 -105.359427 0.110918 BFGS: 28 15:15:15 -105.361278 0.105174 BFGS: 29 15:15:15 -105.365809 0.102233 BFGS: 30 15:15:16 -105.372152 0.124701 BFGS: 31 15:15:16 -105.378319 0.102304 BFGS: 32 15:15:16 -105.381769 0.039500 BFGS: 33 15:15:17 -105.382265 0.007630 BFGS: 34 15:15:17 -105.382302 0.000926 BFGS: 35 15:15:17 -105.382302 0.000239 BFGS: 36 15:15:18 -105.382302 0.000026 BFGS: 37 15:15:18 -105.382302 0.000004 BFGS: 38 15:15:18 -105.382302 0.000002 BFGS: 39 15:15:19 -105.382302 0.000000 BFGS: 40 15:15:19 -105.382302 0.000000 BFGS: 41 15:15:19 -105.382302 0.000000 BFGS: 42 15:15:19 -105.382302 0.000000 Minimization converged after 42 steps. Maximum force component: 5.762605991004918e-09 eV/Angstrom Maximum stress component: 1.50756128831323e-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 = [[2.37476393e-32 7.15329015e-32 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([[9.550480538432282, 1.4851088321179874e-13, 5.5053700333779025e-17], [-4.7752402692162725, 8.27095876463117, 3.0115101747382746e-17], [3.2276885890824466e-17, 4.8103722391092156e-15, 5.8484510286852025]]) forces = [[-4.12172330e-27 -6.14976361e-25 -7.47675098e-10] [-4.12088619e-27 -6.14977086e-25 -7.47675098e-10] [-4.11963053e-27 -6.14977086e-25 -7.47675098e-10] [ 4.09472647e-27 6.14974730e-25 7.47675098e-10] [ 4.09368008e-27 6.14975636e-25 7.47675098e-10] [ 4.09284297e-27 6.14977086e-25 7.47675098e-10] [ 2.37262413e-09 -5.28424906e-09 -2.04888079e-09] [ 3.38998186e-09 4.69687730e-09 -2.04888079e-09] [-5.76260599e-09 5.87371758e-10 -2.04888079e-09] [ 2.37262413e-09 -5.28424906e-09 -2.04888079e-09] [ 3.38998186e-09 4.69687730e-09 -2.04888079e-09] [-5.76260599e-09 5.87371758e-10 -2.04888079e-09] [ 2.37262413e-09 -5.28424906e-09 -2.04888079e-09] [ 3.38998186e-09 4.69687730e-09 -2.04888079e-09] [-5.76260599e-09 5.87371758e-10 -2.04888079e-09] [-2.37262413e-09 5.28424906e-09 2.04888079e-09] [-3.38998186e-09 -4.69687730e-09 2.04888079e-09] [ 5.76260599e-09 -5.87371758e-10 2.04888079e-09] [-2.37262413e-09 5.28424906e-09 2.04888079e-09] [-3.38998186e-09 -4.69687730e-09 2.04888079e-09] [ 5.76260599e-09 -5.87371758e-10 2.04888079e-09] [-2.37262413e-09 5.28424906e-09 2.04888079e-09] [-3.38998186e-09 -4.69687730e-09 2.04888079e-09] [ 5.76260599e-09 -5.87371758e-10 2.04888079e-09]] stress = [-1.50756129e-10 -1.50756129e-10 -1.88307363e-11 1.14192671e-25 -2.50137684e-27 -1.24550473e-25] energy per atom = -4.390929268958306 =============================================== 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.