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 16:01:47 -150.568638 4.522148 BFGS: 1 16:01:47 -152.531932 3.778359 BFGS: 2 16:01:47 -153.488709 3.165704 BFGS: 3 16:01:47 -154.162459 2.410980 BFGS: 4 16:01:47 -154.657130 1.622644 BFGS: 5 16:01:47 -155.001713 1.139043 BFGS: 6 16:01:47 -155.227088 1.120799 BFGS: 7 16:01:48 -155.364667 1.059704 BFGS: 8 16:01:48 -155.461689 0.968105 BFGS: 9 16:01:48 -155.547734 0.860839 BFGS: 10 16:01:48 -155.623769 0.749655 BFGS: 11 16:01:48 -155.689106 0.643545 BFGS: 12 16:01:48 -155.746500 0.547959 BFGS: 13 16:01:48 -155.800014 0.655808 BFGS: 14 16:01:48 -155.852377 0.740080 BFGS: 15 16:01:48 -155.904655 0.784564 BFGS: 16 16:01:48 -155.956892 0.797433 BFGS: 17 16:01:48 -156.008605 0.784572 BFGS: 18 16:01:48 -156.059026 0.750187 BFGS: 19 16:01:48 -156.107208 0.697370 BFGS: 20 16:01:48 -156.152100 0.628437 BFGS: 21 16:01:48 -156.192587 0.545079 BFGS: 22 16:01:48 -156.227514 0.448343 BFGS: 23 16:01:48 -156.255675 0.338392 BFGS: 24 16:01:48 -156.275745 0.213605 BFGS: 25 16:01:48 -156.285964 0.087974 BFGS: 26 16:01:49 -156.287060 0.083832 BFGS: 27 16:01:49 -156.287805 0.095870 BFGS: 28 16:01:49 -156.288598 0.110720 BFGS: 29 16:01:49 -156.289260 0.119088 BFGS: 30 16:01:49 -156.290464 0.125898 BFGS: 31 16:01:49 -156.292962 0.129363 BFGS: 32 16:01:49 -156.297493 0.125016 BFGS: 33 16:01:49 -156.301769 0.116563 BFGS: 34 16:01:49 -156.306089 0.125185 BFGS: 35 16:01:49 -156.310398 0.130328 BFGS: 36 16:01:49 -156.314604 0.131410 BFGS: 37 16:01:49 -156.318622 0.128972 BFGS: 38 16:01:49 -156.322377 0.123403 BFGS: 39 16:01:49 -156.325803 0.114986 BFGS: 40 16:01:49 -156.328842 0.103904 BFGS: 41 16:01:49 -156.331442 0.090242 BFGS: 42 16:01:50 -156.333549 0.073945 BFGS: 43 16:01:50 -156.335107 0.054726 BFGS: 44 16:01:50 -156.336050 0.031697 BFGS: 45 16:01:50 -156.336298 0.010658 BFGS: 46 16:01:50 -156.336321 0.006704 BFGS: 47 16:01:50 -156.336348 0.002580 BFGS: 48 16:01:50 -156.336348 0.002359 BFGS: 49 16:01:50 -156.336349 0.002489 BFGS: 50 16:01:50 -156.336350 0.002847 BFGS: 51 16:01:50 -156.336351 0.003370 BFGS: 52 16:01:50 -156.336355 0.004011 BFGS: 53 16:01:50 -156.336363 0.004457 BFGS: 54 16:01:50 -156.336375 0.003959 BFGS: 55 16:01:50 -156.336385 0.002172 BFGS: 56 16:01:50 -156.336389 0.000716 BFGS: 57 16:01:50 -156.336389 0.000103 BFGS: 58 16:01:51 -156.336389 0.000051 BFGS: 59 16:01:51 -156.336389 0.000018 BFGS: 60 16:01:51 -156.336389 0.000002 BFGS: 61 16:01:51 -156.336389 0.000001 BFGS: 62 16:01:51 -156.336389 0.000000 BFGS: 63 16:01:51 -156.336389 0.000000 BFGS: 64 16:01:51 -156.336389 0.000000 BFGS: 65 16:01:51 -156.336389 0.000000 BFGS: 66 16:01:51 -156.336389 0.000000 Minimization converged after 66 steps. Maximum force component: 7.388847514925744e-09 eV/Angstrom Maximum stress component: 3.133472136499567e-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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 6.37215562e-01 2.50000000e-01] [5.00000000e-01 3.62784438e-01 2.50000000e-01] [7.94765395e-33 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 1.58608153e-35 6.71346195e-01] [7.50000000e-01 1.07276261e-35 1.71346195e-01] [2.50000000e-01 4.23705213e-37 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([[7.954389337206635, 7.903755619511565e-37, 0.0], [1.780817501272871e-35, 4.293918986284659, 0.0], [0.0, 0.0, 8.980201421045571]]) 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] [ 1.78094939e-44 4.29423699e-09 -7.08412982e-30] [ 3.13745339e-30 -4.29423699e-09 0.00000000e+00] [-1.78094939e-44 -4.29423699e-09 3.54206491e-30] [-3.13745339e-30 4.29423699e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -1.81568979e-09] [ 0.00000000e+00 0.00000000e+00 1.81568979e-09] [ 9.80454183e-32 2.64633189e-32 1.81568979e-09] [ 1.96090837e-31 4.10181443e-31 -1.81568979e-09] [ 3.92181673e-31 3.89685238e-68 -1.11402786e-09] [ 7.84363347e-31 7.79370477e-68 1.11402786e-09] [-1.96090837e-31 -5.29266378e-32 1.11402786e-09] [ 0.00000000e+00 0.00000000e+00 -1.11402786e-09] [ 1.96905179e-09 -7.38884751e-09 -1.83818312e-10] [-1.96905179e-09 7.38884751e-09 -1.83818312e-10] [-1.96905179e-09 -7.38884751e-09 1.83818312e-10] [ 1.96905179e-09 7.38884751e-09 1.83818312e-10] [-1.96905179e-09 7.38884751e-09 1.83818312e-10] [ 1.96905179e-09 -7.38884751e-09 1.83818312e-10] [ 1.96905179e-09 7.38884751e-09 -1.83818312e-10] [-1.96905179e-09 -7.38884751e-09 -1.83818312e-10]] stress = [-1.69842112e-11 -3.13347214e-11 4.97382671e-12 0.00000000e+00 0.00000000e+00 3.25695010e-47] energy per atom = -6.514016213607242 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0