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: MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 ==== 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 16:06:55 -103.770218 1.0538 BFGS: 1 16:06:56 -103.925188 1.0821 BFGS: 2 16:06:56 -104.235743 1.1130 BFGS: 3 16:06:56 -104.432223 1.0896 BFGS: 4 16:06:56 -104.606009 1.0233 BFGS: 5 16:06:56 -104.772655 0.9301 BFGS: 6 16:06:56 -104.926855 0.8212 BFGS: 7 16:06:56 -105.061508 0.7047 BFGS: 8 16:06:56 -105.173919 0.5858 BFGS: 9 16:06:56 -105.267235 0.4974 BFGS: 10 16:06:57 -105.349643 0.6067 BFGS: 11 16:06:57 -105.431038 0.7381 BFGS: 12 16:06:57 -105.517761 0.8797 BFGS: 13 16:06:57 -105.610614 1.0069 BFGS: 14 16:06:57 -105.705788 1.0881 BFGS: 15 16:06:57 -105.807882 1.1356 BFGS: 16 16:06:57 -105.914466 1.1038 BFGS: 17 16:06:57 -106.028947 1.0440 BFGS: 18 16:06:57 -106.188936 1.1506 BFGS: 19 16:06:57 -106.442624 1.1159 BFGS: 20 16:06:57 -106.800024 1.0264 BFGS: 21 16:06:57 -107.071296 0.8699 BFGS: 22 16:06:57 -107.287574 0.4450 BFGS: 23 16:06:57 -107.346552 0.3847 BFGS: 24 16:06:57 -107.359924 0.3645 BFGS: 25 16:06:57 -107.375281 0.3606 BFGS: 26 16:06:57 -107.399590 0.3212 BFGS: 27 16:06:57 -107.428371 0.2722 BFGS: 28 16:06:57 -107.454981 0.2233 BFGS: 29 16:06:57 -107.479777 0.1824 BFGS: 30 16:06:57 -107.501961 0.2053 BFGS: 31 16:06:57 -107.520857 0.2416 BFGS: 32 16:06:57 -107.535890 0.2793 BFGS: 33 16:06:57 -107.546695 0.3181 BFGS: 34 16:06:57 -107.553362 0.3568 BFGS: 35 16:06:57 -107.556769 0.3705 BFGS: 36 16:06:57 -107.564695 0.3794 BFGS: 37 16:06:57 -107.574921 0.3681 BFGS: 38 16:06:57 -107.585678 0.3446 BFGS: 39 16:06:57 -107.596781 0.3144 BFGS: 40 16:06:57 -107.607824 0.2803 BFGS: 41 16:06:57 -107.618415 0.2435 BFGS: 42 16:06:57 -107.628193 0.2051 BFGS: 43 16:06:57 -107.636837 0.1655 BFGS: 44 16:06:57 -107.644058 0.1300 BFGS: 45 16:06:57 -107.649595 0.0958 BFGS: 46 16:06:57 -107.653196 0.0564 BFGS: 47 16:06:57 -107.654562 0.0101 BFGS: 48 16:06:57 -107.654584 0.0055 BFGS: 49 16:06:57 -107.654598 0.0003 BFGS: 50 16:06:57 -107.654598 0.0003 BFGS: 51 16:06:57 -107.654598 0.0001 BFGS: 52 16:06:57 -107.654598 0.0000 BFGS: 53 16:06:57 -107.654598 0.0000 BFGS: 54 16:06:57 -107.654598 0.0000 BFGS: 55 16:06:57 -107.654598 0.0000 BFGS: 56 16:06:57 -107.654598 0.0000 Minimization converged after 56 steps. Maximum force component: 6.1142153399893926e-09 eV/Angstrom Maximum stress component: 2.833177120522932e-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 = [[1.42599651e-31 3.36028476e-31 2.00060707e-01] [6.66666667e-01 3.33333333e-01 5.33394041e-01] [3.33333333e-01 6.66666667e-01 8.66727374e-01] [1.00000000e+00 1.00000000e+00 7.99939293e-01] [6.66666667e-01 3.33333333e-01 1.33272626e-01] [3.33333333e-01 6.66666667e-01 4.66605959e-01] [7.33353569e-01 7.66646431e-01 2.66646431e-01] [2.33353569e-01 9.66707138e-01 2.66646431e-01] [3.32928616e-02 2.66646431e-01 2.66646431e-01] [4.00020236e-01 9.99797641e-02 5.99979764e-01] [9.00020236e-01 3.00040472e-01 5.99979764e-01] [6.99959528e-01 5.99979764e-01 5.99979764e-01] [6.66869025e-02 4.33313097e-01 9.33313098e-01] [5.66686903e-01 6.33373805e-01 9.33313098e-01] [3.66626195e-01 9.33313097e-01 9.33313098e-01] [2.66646431e-01 2.33353569e-01 7.33353569e-01] [7.66646431e-01 3.32928616e-02 7.33353569e-01] [9.66707138e-01 7.33353569e-01 7.33353569e-01] [9.33313097e-01 5.66686903e-01 6.66869024e-02] [4.33313097e-01 3.66626195e-01 6.66869024e-02] [6.33373805e-01 6.66869025e-02 6.66869024e-02] [5.99979764e-01 9.00020236e-01 4.00020236e-01] [9.99797641e-02 6.99959528e-01 4.00020236e-01] [3.00040472e-01 4.00020236e-01 4.00020236e-01]] cellpar = Cell([[9.487717922676962, -4.33148461256332e-14, 4.4406292370141427e-17], [-4.743858961338442, 8.216604744979174, 5.5009365497221207e-17], [2.6379068384031225e-17, 4.791591034705414e-15, 5.810016936532482]]) forces = [[ 2.77600046e-26 5.04246749e-24 6.11421534e-09] [ 2.77601085e-26 5.04246767e-24 6.11421534e-09] [ 2.77600046e-26 5.04246749e-24 6.11421534e-09] [-2.77604204e-26 -5.04246749e-24 -6.11421534e-09] [-2.77601215e-26 -5.04246746e-24 -6.11421534e-09] [-2.77595888e-26 -5.04246749e-24 -6.11421534e-09] [-1.30591116e-09 -3.72275024e-09 -3.28720352e-09] [ 3.87695186e-09 7.30422875e-10 -3.28720352e-09] [-2.57104070e-09 2.99232736e-09 -3.28720352e-09] [-1.30591116e-09 -3.72275024e-09 -3.28720352e-09] [ 3.87695186e-09 7.30422875e-10 -3.28720352e-09] [-2.57104070e-09 2.99232736e-09 -3.28720352e-09] [-1.30591116e-09 -3.72275024e-09 -3.28720352e-09] [ 3.87695186e-09 7.30422875e-10 -3.28720352e-09] [-2.57104070e-09 2.99232736e-09 -3.28720352e-09] [ 1.30591116e-09 3.72275024e-09 3.28720352e-09] [-3.87695186e-09 -7.30422875e-10 3.28720352e-09] [ 2.57104070e-09 -2.99232736e-09 3.28720352e-09] [ 1.30591116e-09 3.72275024e-09 3.28720352e-09] [-3.87695186e-09 -7.30422875e-10 3.28720352e-09] [ 2.57104070e-09 -2.99232736e-09 3.28720352e-09] [ 1.30591116e-09 3.72275024e-09 3.28720352e-09] [-3.87695186e-09 -7.30422875e-10 3.28720352e-09] [ 2.57104070e-09 -2.99232736e-09 3.28720352e-09]] stress = [-2.83317712e-10 -2.83317712e-10 -4.55496817e-11 2.09994966e-25 -6.84500650e-27 1.13271937e-25] energy per atom = -4.48560824236793 =============================================== 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.