element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 19:16:13 -150.568638 4.5221 BFGS: 1 19:16:13 -152.531932 3.7784 BFGS: 2 19:16:13 -153.488709 3.1657 BFGS: 3 19:16:13 -154.162459 2.4110 BFGS: 4 19:16:13 -154.657130 1.6226 BFGS: 5 19:16:13 -155.001713 1.1390 BFGS: 6 19:16:13 -155.227088 1.1208 BFGS: 7 19:16:13 -155.364667 1.0597 BFGS: 8 19:16:13 -155.461689 0.9681 BFGS: 9 19:16:13 -155.547734 0.8608 BFGS: 10 19:16:13 -155.623769 0.7497 BFGS: 11 19:16:13 -155.689106 0.6435 BFGS: 12 19:16:13 -155.746500 0.5480 BFGS: 13 19:16:13 -155.800014 0.6558 BFGS: 14 19:16:13 -155.852377 0.7401 BFGS: 15 19:16:13 -155.904655 0.7846 BFGS: 16 19:16:13 -155.956892 0.7974 BFGS: 17 19:16:13 -156.008605 0.7846 BFGS: 18 19:16:13 -156.059026 0.7502 BFGS: 19 19:16:13 -156.107208 0.6974 BFGS: 20 19:16:13 -156.152100 0.6284 BFGS: 21 19:16:13 -156.192587 0.5451 BFGS: 22 19:16:13 -156.227514 0.4483 BFGS: 23 19:16:13 -156.255675 0.3384 BFGS: 24 19:16:13 -156.275745 0.2136 BFGS: 25 19:16:13 -156.285964 0.0880 BFGS: 26 19:16:13 -156.287060 0.0838 BFGS: 27 19:16:13 -156.287805 0.0959 BFGS: 28 19:16:13 -156.288598 0.1107 BFGS: 29 19:16:13 -156.289260 0.1191 BFGS: 30 19:16:13 -156.290464 0.1259 BFGS: 31 19:16:13 -156.292962 0.1294 BFGS: 32 19:16:13 -156.297493 0.1250 BFGS: 33 19:16:13 -156.301769 0.1166 BFGS: 34 19:16:13 -156.306089 0.1252 BFGS: 35 19:16:13 -156.310398 0.1303 BFGS: 36 19:16:13 -156.314604 0.1314 BFGS: 37 19:16:13 -156.318622 0.1290 BFGS: 38 19:16:13 -156.322377 0.1234 BFGS: 39 19:16:13 -156.325803 0.1150 BFGS: 40 19:16:13 -156.328842 0.1039 BFGS: 41 19:16:13 -156.331442 0.0902 BFGS: 42 19:16:13 -156.333549 0.0739 BFGS: 43 19:16:13 -156.335107 0.0547 BFGS: 44 19:16:13 -156.336050 0.0317 BFGS: 45 19:16:13 -156.336298 0.0107 BFGS: 46 19:16:13 -156.336321 0.0067 BFGS: 47 19:16:13 -156.336348 0.0026 BFGS: 48 19:16:13 -156.336348 0.0024 BFGS: 49 19:16:13 -156.336349 0.0025 BFGS: 50 19:16:13 -156.336350 0.0028 BFGS: 51 19:16:13 -156.336351 0.0034 BFGS: 52 19:16:13 -156.336355 0.0040 BFGS: 53 19:16:13 -156.336363 0.0045 BFGS: 54 19:16:13 -156.336375 0.0040 BFGS: 55 19:16:13 -156.336385 0.0022 BFGS: 56 19:16:13 -156.336389 0.0007 BFGS: 57 19:16:13 -156.336389 0.0001 BFGS: 58 19:16:13 -156.336389 0.0001 BFGS: 59 19:16:13 -156.336389 0.0000 BFGS: 60 19:16:13 -156.336389 0.0000 BFGS: 61 19:16:13 -156.336389 0.0000 BFGS: 62 19:16:13 -156.336389 0.0000 BFGS: 63 19:16:13 -156.336389 0.0000 BFGS: 64 19:16:13 -156.336389 0.0000 BFGS: 65 19:16:13 -156.336389 0.0000 BFGS: 66 19:16:13 -156.336389 0.0000 Minimization converged after 66 steps. Maximum force component: 7.388830381170392e-09 eV/Angstrom Maximum stress component: 3.1335404750010557e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.55613364e-52 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.55613364e-52 5.00000000e-01] [4.28157345e-33 6.37215562e-01 2.50000000e-01] [5.00000000e-01 3.62784438e-01 2.50000000e-01] [0.00000000e+00 3.62784438e-01 7.50000000e-01] [5.00000000e-01 6.37215562e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 8.28653805e-01] [7.50000000e-01 3.92899875e-37 6.71346195e-01] [7.50000000e-01 1.10898500e-35 1.71346195e-01] [2.50000000e-01 3.18321990e-36 3.28653805e-01] [2.50000000e-01 5.00000000e-01 9.52314998e-01] [7.50000000e-01 5.00000000e-01 5.47685002e-01] [7.50000000e-01 5.00000000e-01 4.76850019e-02] [2.50000000e-01 5.00000000e-01 4.52314998e-01] [8.89436276e-01 7.58887714e-01 1.08484439e-01] [6.10563724e-01 2.41112286e-01 1.08484439e-01] [1.10563724e-01 7.58887714e-01 3.91515561e-01] [3.89436276e-01 2.41112286e-01 3.91515561e-01] [1.10563724e-01 2.41112286e-01 8.91515561e-01] [3.89436276e-01 7.58887714e-01 8.91515561e-01] [8.89436276e-01 2.41112286e-01 6.08484439e-01] [6.10563724e-01 7.58887714e-01 6.08484439e-01]] cellpar = Cell([[7.954389337206636, 1.2944573490820004e-36, 0.0], [-1.5022961551215685e-36, 4.293918986284659, 0.0], [0.0, 0.0, 8.98020142104557]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.35340637e-32 4.29422503e-09 -1.77103246e-30] [ 1.50240323e-45 -4.29422503e-09 2.82258298e-30] [ 1.50240323e-45 -4.29422503e-09 -2.65654868e-30] [ 7.84363347e-31 4.29422503e-09 1.77103246e-30] [ 3.92181673e-31 4.23413102e-31 -1.81569981e-09] [ 0.00000000e+00 0.00000000e+00 1.81569981e-09] [ 0.00000000e+00 0.00000000e+00 1.81569981e-09] [ 0.00000000e+00 0.00000000e+00 -1.81569981e-09] [ 1.56872669e-30 2.55286699e-67 -1.11401356e-09] [ 7.84363347e-31 1.27643350e-67 1.11401356e-09] [ 0.00000000e+00 0.00000000e+00 1.11401356e-09] [-3.92181673e-31 -6.38216748e-68 -1.11401356e-09] [ 1.96909965e-09 -7.38883038e-09 -1.83831827e-10] [-1.96909965e-09 7.38883038e-09 -1.83831827e-10] [-1.96909965e-09 -7.38883038e-09 1.83831827e-10] [ 1.96909965e-09 7.38883038e-09 1.83831827e-10] [-1.96909965e-09 7.38883038e-09 1.83831827e-10] [ 1.96909965e-09 -7.38883038e-09 1.83831827e-10] [ 1.96909965e-09 7.38883038e-09 -1.83831827e-10] [-1.96909965e-09 -7.38883038e-09 -1.83831827e-10]] stress = [-1.69849207e-11 -3.13354048e-11 4.97403231e-12 0.00000000e+00 0.00000000e+00 2.30961581e-32] energy per atom = -6.514016213607239 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0