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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 09:36:01 -102.130089 0.459077 BFGS: 1 09:36:01 -102.163831 0.360314 BFGS: 2 09:36:01 -102.229217 0.233465 BFGS: 3 09:36:01 -102.235676 0.232170 BFGS: 4 09:36:01 -102.245974 0.768662 BFGS: 5 09:36:01 -102.268443 0.206266 BFGS: 6 09:36:01 -102.276258 0.191870 BFGS: 7 09:36:01 -102.294703 0.174764 BFGS: 8 09:36:01 -102.300664 0.152531 BFGS: 9 09:36:01 -102.304060 0.137324 BFGS: 10 09:36:01 -102.310476 0.110300 BFGS: 11 09:36:01 -102.316910 0.101872 BFGS: 12 09:36:01 -102.325629 0.169154 BFGS: 13 09:36:01 -102.335431 0.213433 BFGS: 14 09:36:02 -102.345328 0.212530 BFGS: 15 09:36:02 -102.352983 0.165828 BFGS: 16 09:36:02 -102.358153 0.100620 BFGS: 17 09:36:02 -102.361485 0.097686 BFGS: 18 09:36:02 -102.364060 0.112996 BFGS: 19 09:36:02 -102.365804 0.131305 BFGS: 20 09:36:02 -102.366968 0.143354 BFGS: 21 09:36:02 -102.368408 0.149936 BFGS: 22 09:36:02 -102.371130 0.148308 BFGS: 23 09:36:02 -102.375079 0.131810 BFGS: 24 09:36:02 -102.378991 0.106785 BFGS: 25 09:36:02 -102.382663 0.075536 BFGS: 26 09:36:02 -102.385551 0.047860 BFGS: 27 09:36:02 -102.386791 0.008891 BFGS: 28 09:36:02 -102.386833 0.003211 BFGS: 29 09:36:02 -102.386843 0.000038 BFGS: 30 09:36:02 -102.386843 0.000007 BFGS: 31 09:36:02 -102.386843 0.000001 BFGS: 32 09:36:02 -102.386843 0.000000 BFGS: 33 09:36:02 -102.386843 0.000000 BFGS: 34 09:36:02 -102.386843 0.000000 Minimization converged after 34 steps. Maximum force component: 7.602732105908377e-09 eV/Angstrom Maximum stress component: 8.2786775117417e-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 = [[2.16601526e-32 4.74980277e-32 2.73112136e-01] [6.66666667e-01 3.33333333e-01 6.06445470e-01] [3.33333333e-01 6.66666667e-01 9.39778803e-01] [1.00000000e+00 1.00000000e+00 7.26887864e-01] [6.66666667e-01 3.33333333e-01 6.02211971e-02] [3.33333333e-01 6.66666667e-01 3.93554530e-01] [7.33804619e-01 7.69623265e-01 2.49741127e-01] [2.30376735e-01 9.64181354e-01 2.49741127e-01] [3.58186460e-02 2.66195381e-01 2.49741127e-01] [4.00471286e-01 1.02956598e-01 5.83074460e-01] [8.97043402e-01 2.97514687e-01 5.83074460e-01] [7.02485313e-01 5.99528714e-01 5.83074460e-01] [6.71379523e-02 4.36289932e-01 9.16407794e-01] [5.63710068e-01 6.30848021e-01 9.16407794e-01] [3.69151979e-01 9.32862048e-01 9.16407794e-01] [2.66195381e-01 2.30376735e-01 7.50258873e-01] [7.69623265e-01 3.58186460e-02 7.50258873e-01] [9.64181354e-01 7.33804619e-01 7.50258873e-01] [9.32862048e-01 5.63710068e-01 8.35922063e-02] [4.36289932e-01 3.69151979e-01 8.35922063e-02] [6.30848021e-01 6.71379523e-02 8.35922063e-02] [5.99528714e-01 8.97043402e-01 4.16925540e-01] [1.02956598e-01 7.02485313e-01 4.16925540e-01] [2.97514687e-01 4.00471286e-01 4.16925540e-01]] cellpar = Cell([[9.588799321296486, 7.81518795353326e-14, -4.8182697624926764e-17], [-4.794399660648314, 8.3041438040337, -2.0372567129793057e-16], [-2.8709978018748565e-17, 4.6300843854887006e-15, 5.4813049078828735]]) forces = [[ 3.98229811e-26 -6.42206428e-24 -7.60273211e-09] [ 3.98220093e-26 -6.42206442e-24 -7.60273211e-09] [ 3.98230599e-26 -6.42206442e-24 -7.60273211e-09] [-3.98222244e-26 6.42206443e-24 7.60273211e-09] [-3.98222194e-26 6.42206442e-24 7.60273211e-09] [-3.98221144e-26 6.42206423e-24 7.60273211e-09] [-5.46871648e-09 -6.29498074e-10 2.01670780e-09] [ 3.27951957e-09 -4.42129836e-09 2.01670780e-09] [ 2.18919692e-09 5.05079644e-09 2.01670780e-09] [-5.46871648e-09 -6.29498074e-10 2.01670780e-09] [ 3.27951957e-09 -4.42129836e-09 2.01670780e-09] [ 2.18919692e-09 5.05079644e-09 2.01670780e-09] [-5.46871648e-09 -6.29498074e-10 2.01670780e-09] [ 3.27951957e-09 -4.42129836e-09 2.01670780e-09] [ 2.18919692e-09 5.05079644e-09 2.01670780e-09] [ 5.46871648e-09 6.29498074e-10 -2.01670780e-09] [-3.27951957e-09 4.42129836e-09 -2.01670780e-09] [-2.18919692e-09 -5.05079644e-09 -2.01670780e-09] [ 5.46871648e-09 6.29498074e-10 -2.01670780e-09] [-3.27951957e-09 4.42129836e-09 -2.01670780e-09] [-2.18919692e-09 -5.05079644e-09 -2.01670780e-09] [ 5.46871648e-09 6.29498074e-10 -2.01670780e-09] [-3.27951957e-09 4.42129836e-09 -2.01670780e-09] [-2.18919692e-09 -5.05079644e-09 -2.01670780e-09]] stress = [ 2.34224992e-11 2.34224992e-11 -8.27867751e-11 -5.81267007e-26 -1.27884705e-26 2.24288086e-26] energy per atom = -4.266118445255489 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0