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 16:07:07 -84.187357 4.7048 BFGS: 1 16:07:07 -89.076151 4.1293 BFGS: 2 16:07:07 -93.130109 2.7137 BFGS: 3 16:07:08 -95.228710 1.4785 BFGS: 4 16:07:08 -96.027171 1.2416 BFGS: 5 16:07:08 -96.401741 0.6479 BFGS: 6 16:07:08 -96.470921 0.3265 BFGS: 7 16:07:08 -96.498653 0.2549 BFGS: 8 16:07:08 -96.520058 0.2875 BFGS: 9 16:07:08 -96.590943 0.3890 BFGS: 10 16:07:08 -96.676795 0.3803 BFGS: 11 16:07:09 -96.740086 0.2863 BFGS: 12 16:07:09 -96.751518 0.3011 BFGS: 13 16:07:09 -96.765810 0.2948 BFGS: 14 16:07:09 -96.778407 0.2780 BFGS: 15 16:07:10 -96.806511 0.2864 BFGS: 16 16:07:10 -96.839093 0.3102 BFGS: 17 16:07:10 -96.867072 0.2375 BFGS: 18 16:07:10 -96.882378 0.0805 BFGS: 19 16:07:10 -96.884853 0.0786 BFGS: 20 16:07:11 -96.887122 0.0831 BFGS: 21 16:07:11 -96.888670 0.0755 BFGS: 22 16:07:11 -96.893383 0.0746 BFGS: 23 16:07:11 -96.897076 0.0577 BFGS: 24 16:07:11 -96.898574 0.0194 BFGS: 25 16:07:11 -96.898742 0.0171 BFGS: 26 16:07:11 -96.898760 0.0175 BFGS: 27 16:07:11 -96.898769 0.0171 BFGS: 28 16:07:11 -96.898798 0.0151 BFGS: 29 16:07:12 -96.898845 0.0103 BFGS: 30 16:07:12 -96.898891 0.0036 BFGS: 31 16:07:12 -96.898910 0.0011 BFGS: 32 16:07:12 -96.898913 0.0003 BFGS: 33 16:07:12 -96.898913 0.0001 BFGS: 34 16:07:12 -96.898913 0.0000 BFGS: 35 16:07:12 -96.898913 0.0000 BFGS: 36 16:07:12 -96.898913 0.0000 Minimization converged after 36 steps. Maximum force component: 5.800047953783556e-09 eV/Angstrom Maximum stress component: 7.759535450287757e-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 = [[1.68277837e-32 2.42886157e-32 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] [8.83266870e-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 8.83223014e-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([[9.37577220924696, 4.2500226376563263e-14, 2.469160843645965e-17], [-4.687886104623515, 8.119656913303992, 9.615301787397336e-17], [1.4732511258291096e-17, 4.757004892211119e-15, 5.74146446445577]]) forces = [[ 1.17114236e-26 3.78118123e-24 4.56369425e-09] [ 1.17072889e-26 3.78118057e-24 4.56369425e-09] [ 1.17136578e-26 3.78118092e-24 4.56369425e-09] [-1.17136578e-26 -3.78118092e-24 -4.56369425e-09] [-1.17136578e-26 -3.78118092e-24 -4.56369425e-09] [-1.17136578e-26 -3.78118092e-24 -4.56369425e-09] [-4.41491377e-09 -3.95324095e-09 -2.10720176e-09] [ 5.63106397e-09 -1.84680700e-09 -2.10720176e-09] [-1.21615021e-09 5.80004795e-09 -2.10720176e-09] [-4.41491377e-09 -3.95324095e-09 -2.10720176e-09] [ 5.63106397e-09 -1.84680700e-09 -2.10720176e-09] [-1.21615021e-09 5.80004795e-09 -2.10720176e-09] [-4.41491377e-09 -3.95324095e-09 -2.10720176e-09] [ 5.63106397e-09 -1.84680700e-09 -2.10720176e-09] [-1.21615021e-09 5.80004795e-09 -2.10720176e-09] [ 4.41491377e-09 3.95324095e-09 2.10720176e-09] [-5.63106397e-09 1.84680700e-09 2.10720176e-09] [ 1.21615021e-09 -5.80004795e-09 2.10720176e-09] [ 4.41491377e-09 3.95324095e-09 2.10720176e-09] [-5.63106397e-09 1.84680700e-09 2.10720176e-09] [ 1.21615021e-09 -5.80004795e-09 2.10720176e-09] [ 4.41491377e-09 3.95324095e-09 2.10720176e-09] [-5.63106397e-09 1.84680700e-09 2.10720176e-09] [ 1.21615021e-09 -5.80004795e-09 2.10720176e-09]] stress = [-7.75953545e-11 -7.75953545e-11 6.27520273e-11 9.67372457e-26 1.15642115e-26 1.43603613e-26] energy per atom = -4.0374547061677655 =============================================== 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.