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_001 ==== 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 09:37:48 -98.575716 2.573234 BFGS: 1 09:37:48 -100.163082 1.935223 BFGS: 2 09:37:48 -101.324838 1.523504 BFGS: 3 09:37:48 -102.113751 1.142037 BFGS: 4 09:37:48 -102.659396 0.807704 BFGS: 5 09:37:48 -102.977576 0.507159 BFGS: 6 09:37:48 -103.110786 0.486451 BFGS: 7 09:37:48 -103.134490 0.475996 BFGS: 8 09:37:49 -103.189538 0.416516 BFGS: 9 09:37:49 -103.237764 0.328451 BFGS: 10 09:37:49 -103.276630 0.289503 BFGS: 11 09:37:49 -103.303701 0.245789 BFGS: 12 09:37:49 -103.331604 0.129895 BFGS: 13 09:37:49 -103.338590 0.141431 BFGS: 14 09:37:49 -103.340405 0.143245 BFGS: 15 09:37:49 -103.345551 0.137084 BFGS: 16 09:37:50 -103.353910 0.110305 BFGS: 17 09:37:50 -103.363365 0.116990 BFGS: 18 09:37:50 -103.369763 0.107750 BFGS: 19 09:37:50 -103.371048 0.095335 BFGS: 20 09:37:50 -103.371420 0.087872 BFGS: 21 09:37:50 -103.371682 0.083133 BFGS: 22 09:37:50 -103.372466 0.070222 BFGS: 23 09:37:51 -103.373829 0.048729 BFGS: 24 09:37:51 -103.375741 0.029743 BFGS: 25 09:37:51 -103.376947 0.017053 BFGS: 26 09:37:51 -103.377234 0.006160 BFGS: 27 09:37:51 -103.377263 0.006023 BFGS: 28 09:37:51 -103.377271 0.006942 BFGS: 29 09:37:51 -103.377289 0.007803 BFGS: 30 09:37:51 -103.377315 0.006969 BFGS: 31 09:37:51 -103.377338 0.003765 BFGS: 32 09:37:52 -103.377346 0.000867 BFGS: 33 09:37:52 -103.377347 0.000095 BFGS: 34 09:37:52 -103.377347 0.000015 BFGS: 35 09:37:52 -103.377347 0.000001 BFGS: 36 09:37:52 -103.377347 0.000000 BFGS: 37 09:37:52 -103.377347 0.000000 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.