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_KangEunJun_2014_SiC__MO_477506997611_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 -98.575716 2.5732 BFGS: 1 16:06:55 -100.163082 1.9352 BFGS: 2 16:06:55 -101.324838 1.5235 BFGS: 3 16:06:55 -102.113751 1.1420 BFGS: 4 16:06:55 -102.659396 0.8077 BFGS: 5 16:06:55 -102.977576 0.5072 BFGS: 6 16:06:55 -103.110786 0.4865 BFGS: 7 16:06:56 -103.134490 0.4760 BFGS: 8 16:06:56 -103.189538 0.4165 BFGS: 9 16:06:56 -103.237764 0.3285 BFGS: 10 16:06:56 -103.276630 0.2895 BFGS: 11 16:06:56 -103.303701 0.2458 BFGS: 12 16:06:56 -103.331604 0.1299 BFGS: 13 16:06:56 -103.338590 0.1414 BFGS: 14 16:06:56 -103.340405 0.1432 BFGS: 15 16:06:56 -103.345551 0.1371 BFGS: 16 16:06:56 -103.353910 0.1103 BFGS: 17 16:06:56 -103.363365 0.1170 BFGS: 18 16:06:56 -103.369763 0.1077 BFGS: 19 16:06:56 -103.371048 0.0953 BFGS: 20 16:06:56 -103.371420 0.0879 BFGS: 21 16:06:56 -103.371682 0.0831 BFGS: 22 16:06:56 -103.372466 0.0702 BFGS: 23 16:06:56 -103.373829 0.0487 BFGS: 24 16:06:56 -103.375741 0.0297 BFGS: 25 16:06:56 -103.376947 0.0171 BFGS: 26 16:06:56 -103.377234 0.0062 BFGS: 27 16:06:56 -103.377263 0.0060 BFGS: 28 16:06:56 -103.377271 0.0069 BFGS: 29 16:06:56 -103.377289 0.0078 BFGS: 30 16:06:56 -103.377315 0.0070 BFGS: 31 16:06:57 -103.377338 0.0038 BFGS: 32 16:06:57 -103.377346 0.0009 BFGS: 33 16:06:57 -103.377347 0.0001 BFGS: 34 16:06:57 -103.377347 0.0000 BFGS: 35 16:06:57 -103.377347 0.0000 BFGS: 36 16:06:57 -103.377347 0.0000 BFGS: 37 16:06:57 -103.377347 0.0000 Minimization converged after 37 steps. Maximum force component: 5.594390847045006e-10 eV/Angstrom Maximum stress component: 1.7392172796639823e-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 = [[1.24149458e-32 4.90617319e-32 2.24183823e-01] [6.66666667e-01 3.33333333e-01 5.57517156e-01] [3.33333333e-01 6.66666667e-01 8.90850490e-01] [1.00000000e+00 1.00000000e+00 7.75816177e-01] [6.66666667e-01 3.33333333e-01 1.09149510e-01] [3.33333333e-01 6.66666667e-01 4.42482844e-01] [7.41394608e-01 7.58605392e-01 2.58605392e-01] [2.41394608e-01 9.82789215e-01 2.58605392e-01] [1.72107846e-02 2.58605392e-01 2.58605392e-01] [4.08061274e-01 9.19387256e-02 5.91938726e-01] [9.08061274e-01 3.16122549e-01 5.91938726e-01] [6.83877451e-01 5.91938726e-01 5.91938726e-01] [7.47279410e-02 4.25272059e-01 9.25272059e-01] [5.74727941e-01 6.49455882e-01 9.25272059e-01] [3.50544118e-01 9.25272059e-01 9.25272059e-01] [2.58605392e-01 2.41394608e-01 7.41394608e-01] [7.58605392e-01 1.72107846e-02 7.41394608e-01] [9.82789215e-01 7.41394608e-01 7.41394608e-01] [9.25272059e-01 5.74727941e-01 7.47279411e-02] [4.25272059e-01 3.50544118e-01 7.47279411e-02] [6.49455882e-01 7.47279410e-02 7.47279411e-02] [5.91938726e-01 9.08061274e-01 4.08061274e-01] [9.19387256e-02 6.83877451e-01 4.08061274e-01] [3.16122549e-01 4.08061274e-01 4.08061274e-01]] cellpar = Cell([[9.283183424407891, 1.9214020889455378e-14, 8.19864929824751e-18], [-4.64159171220396, 8.03947267352783, 1.3057198484692315e-16], [5.01404496282107e-18, 4.7285683404607915e-15, 5.684765644663401]]) forces = [[-1.69561912e-28 -1.59428065e-25 -1.91667356e-10] [-1.69816188e-28 -1.59428241e-25 -1.91667356e-10] [-1.69867043e-28 -1.59428241e-25 -1.91667356e-10] [ 1.69663623e-28 1.59427889e-25 1.91667356e-10] [ 1.69358492e-28 1.59428065e-25 1.91667356e-10] [ 1.69256782e-28 1.59427889e-25 1.91667356e-10] [-3.09836836e-10 -4.67100231e-10 1.89668897e-10] [ 5.59439085e-10 -3.47764556e-11 1.89668897e-10] [-2.49602248e-10 5.01876687e-10 1.89668897e-10] [-3.09836836e-10 -4.67100231e-10 1.89668897e-10] [ 5.59439085e-10 -3.47764556e-11 1.89668897e-10] [-2.49602248e-10 5.01876687e-10 1.89668897e-10] [-3.09836836e-10 -4.67100231e-10 1.89668897e-10] [ 5.59439085e-10 -3.47764556e-11 1.89668897e-10] [-2.49602248e-10 5.01876687e-10 1.89668897e-10] [ 3.09836836e-10 4.67100231e-10 -1.89668897e-10] [-5.59439085e-10 3.47764556e-11 -1.89668897e-10] [ 2.49602248e-10 -5.01876687e-10 -1.89668897e-10] [ 3.09836836e-10 4.67100231e-10 -1.89668897e-10] [-5.59439085e-10 3.47764556e-11 -1.89668897e-10] [ 2.49602248e-10 -5.01876687e-10 -1.89668897e-10] [ 3.09836836e-10 4.67100231e-10 -1.89668897e-10] [-5.59439085e-10 3.47764556e-11 -1.89668897e-10] [ 2.49602248e-10 -5.01876687e-10 -1.89668897e-10]] stress = [ 5.39162179e-12 5.39162179e-12 1.73921728e-11 4.47266410e-27 3.18374079e-27 -4.83773266e-28] energy per atom = -4.307389473136083 =============================================== 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.