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_CuiGaoCui_2012_LiSi__SM_562938628131_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 16:16:05 -84.187357 4.704807 BFGS: 1 16:16:05 -89.076151 4.129299 BFGS: 2 16:16:05 -93.130109 2.713727 BFGS: 3 16:16:05 -95.228710 1.478483 BFGS: 4 16:16:05 -96.027171 1.241637 BFGS: 5 16:16:06 -96.401741 0.647884 BFGS: 6 16:16:06 -96.470921 0.326478 BFGS: 7 16:16:06 -96.498653 0.254872 BFGS: 8 16:16:07 -96.520058 0.287536 BFGS: 9 16:16:07 -96.590943 0.388972 BFGS: 10 16:16:08 -96.676795 0.380338 BFGS: 11 16:16:09 -96.740086 0.286295 BFGS: 12 16:16:10 -96.751518 0.301085 BFGS: 13 16:16:10 -96.765810 0.294798 BFGS: 14 16:16:11 -96.778407 0.277957 BFGS: 15 16:16:11 -96.806511 0.286404 BFGS: 16 16:16:11 -96.839093 0.310158 BFGS: 17 16:16:12 -96.867072 0.237534 BFGS: 18 16:16:12 -96.882378 0.080460 BFGS: 19 16:16:13 -96.884853 0.078624 BFGS: 20 16:16:13 -96.887122 0.083093 BFGS: 21 16:16:13 -96.888670 0.075454 BFGS: 22 16:16:13 -96.893383 0.074572 BFGS: 23 16:16:14 -96.897076 0.057664 BFGS: 24 16:16:14 -96.898574 0.019396 BFGS: 25 16:16:14 -96.898742 0.017146 BFGS: 26 16:16:14 -96.898760 0.017459 BFGS: 27 16:16:15 -96.898769 0.017093 BFGS: 28 16:16:15 -96.898798 0.015099 BFGS: 29 16:16:15 -96.898845 0.010335 BFGS: 30 16:16:15 -96.898891 0.003627 BFGS: 31 16:16:15 -96.898910 0.001089 BFGS: 32 16:16:15 -96.898913 0.000304 BFGS: 33 16:16:15 -96.898913 0.000051 BFGS: 34 16:16:15 -96.898913 0.000002 BFGS: 35 16:16:15 -96.898913 0.000001 BFGS: 36 16:16:15 -96.898913 0.000000 Minimization converged after 36 steps. Maximum force component: 5.800036131916714e-09 eV/Angstrom Maximum stress component: 7.759496435072692e-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 = [[7.58238318e-32 1.45731694e-31 2.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 6.66666667e-01 9.16666667e-01] [1.00000000e+00 1.00000000e+00 7.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333335e-02] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [2.50000000e-01 1.00000000e+00 2.50000000e-01] [8.83210031e-12 2.50000000e-01 2.50000000e-01] [4.16666667e-01 8.33333333e-02 5.83333333e-01] [9.16666667e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.83333333e-01 5.83333333e-01] [8.33333333e-02 4.16666667e-01 9.16666667e-01] [5.83333333e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.16666667e-01 9.16666667e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 8.83182886e-12 7.50000000e-01] [1.00000000e+00 7.50000000e-01 7.50000000e-01] [9.16666667e-01 5.83333333e-01 8.33333333e-02] [4.16666667e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.33333333e-02 8.33333333e-02] [5.83333333e-01 9.16666667e-01 4.16666667e-01] [8.33333333e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.16666667e-01 4.16666667e-01]] cellpar = Cell([[9.375772209246936, -2.5909966388087e-14, 2.4691608436515052e-17], [-4.687886104623447, 8.119656913304016, 9.615301787395768e-17], [1.4732511258290847e-17, 4.757004892211114e-15, 5.741464464455771]]) forces = [[ 1.17119942e-26 3.78117162e-24 4.56368646e-09] [ 1.17119942e-26 3.78117162e-24 4.56368646e-09] [ 1.17119942e-26 3.78117162e-24 4.56368646e-09] [-1.17147678e-26 -3.78117108e-24 -4.56368646e-09] [-1.17154869e-26 -3.78117126e-24 -4.56368646e-09] [-1.17148705e-26 -3.78117233e-24 -4.56368646e-09] [-4.41490122e-09 -3.95323903e-09 -2.10718620e-09] [ 5.63105604e-09 -1.84679710e-09 -2.10718620e-09] [-1.21615482e-09 5.80003613e-09 -2.10718620e-09] [-4.41490122e-09 -3.95323903e-09 -2.10718620e-09] [ 5.63105604e-09 -1.84679710e-09 -2.10718620e-09] [-1.21615482e-09 5.80003613e-09 -2.10718620e-09] [-4.41490122e-09 -3.95323903e-09 -2.10718620e-09] [ 5.63105604e-09 -1.84679710e-09 -2.10718620e-09] [-1.21615482e-09 5.80003613e-09 -2.10718620e-09] [ 4.41490122e-09 3.95323903e-09 2.10718620e-09] [-5.63105604e-09 1.84679710e-09 2.10718620e-09] [ 1.21615482e-09 -5.80003613e-09 2.10718620e-09] [ 4.41490122e-09 3.95323903e-09 2.10718620e-09] [-5.63105604e-09 1.84679710e-09 2.10718620e-09] [ 1.21615482e-09 -5.80003613e-09 2.10718620e-09] [ 4.41490122e-09 3.95323903e-09 2.10718620e-09] [-5.63105604e-09 1.84679710e-09 2.10718620e-09] [ 1.21615482e-09 -5.80003613e-09 2.10718620e-09]] stress = [-7.75949644e-11 -7.75949644e-11 6.27522218e-11 9.67369629e-26 1.15642457e-26 6.69465256e-27] energy per atom = -4.037454706167769 =============================================== 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_230_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.