element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_194_ghk_k Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0903', '1.0201976', '0.46758449', '0.24575132', '0.41647772', '0.43139423', '0.39644944'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.46758449 0.93516898 0.25 ] [0.24575132 0.49150264 0.41647772] [0.43139423 0.86278846 0.39644944]] spacegroup = 194 cell = [[10.0903, 0, 0], [-5.04515, 8.7384561318061, 0], [0, 0, 10.2941]] ========================================= Step Time Energy fmax BFGS: 0 09:17:33 -233.439281 3.084618 BFGS: 1 09:17:33 -235.367988 1.701492 BFGS: 2 09:17:33 -236.048786 1.231648 BFGS: 3 09:17:33 -236.282751 1.195586 BFGS: 4 09:17:33 -236.327597 1.176930 BFGS: 5 09:17:33 -236.428567 1.133993 BFGS: 6 09:17:33 -236.526474 1.090248 BFGS: 7 09:17:33 -236.620559 1.045983 BFGS: 8 09:17:33 -236.710282 1.001373 BFGS: 9 09:17:33 -236.795397 0.956530 BFGS: 10 09:17:33 -236.875842 0.911524 BFGS: 11 09:17:33 -236.951651 0.866403 BFGS: 12 09:17:33 -237.022897 0.821203 BFGS: 13 09:17:33 -237.089673 0.775947 BFGS: 14 09:17:33 -237.152077 0.730657 BFGS: 15 09:17:33 -237.210206 0.685346 BFGS: 16 09:17:33 -237.264154 0.640024 BFGS: 17 09:17:33 -237.314015 0.594700 BFGS: 18 09:17:33 -237.359877 0.549378 BFGS: 19 09:17:33 -237.401824 0.504058 BFGS: 20 09:17:33 -237.439937 0.458738 BFGS: 21 09:17:33 -237.474294 0.413412 BFGS: 22 09:17:33 -237.504969 0.368071 BFGS: 23 09:17:33 -237.532034 0.322697 BFGS: 24 09:17:33 -237.555558 0.277267 BFGS: 25 09:17:33 -237.575607 0.231746 BFGS: 26 09:17:34 -237.592249 0.186083 BFGS: 27 09:17:34 -237.605552 0.140198 BFGS: 28 09:17:34 -237.615591 0.093956 BFGS: 29 09:17:34 -237.622464 0.070431 BFGS: 30 09:17:34 -237.626353 0.060487 BFGS: 31 09:17:34 -237.627725 0.051493 BFGS: 32 09:17:34 -237.629352 0.041308 BFGS: 33 09:17:34 -237.631358 0.048728 BFGS: 34 09:17:34 -237.632239 0.037851 BFGS: 35 09:17:34 -237.632415 0.027025 BFGS: 36 09:17:34 -237.632451 0.023517 BFGS: 37 09:17:34 -237.632514 0.022635 BFGS: 38 09:17:34 -237.632674 0.023111 BFGS: 39 09:17:34 -237.633067 0.023044 BFGS: 40 09:17:34 -237.633964 0.027453 BFGS: 41 09:17:34 -237.635416 0.041886 BFGS: 42 09:17:34 -237.637126 0.050643 BFGS: 43 09:17:34 -237.638729 0.051039 BFGS: 44 09:17:34 -237.639945 0.041520 BFGS: 45 09:17:34 -237.640402 0.024609 BFGS: 46 09:17:34 -237.640509 0.014277 BFGS: 47 09:17:34 -237.640583 0.004069 BFGS: 48 09:17:34 -237.640598 0.002102 BFGS: 49 09:17:34 -237.640603 0.000417 BFGS: 50 09:17:34 -237.640603 0.000091 BFGS: 51 09:17:34 -237.640603 0.000045 BFGS: 52 09:17:34 -237.640603 0.000020 BFGS: 53 09:17:34 -237.640603 0.000003 BFGS: 54 09:17:34 -237.640603 0.000000 BFGS: 55 09:17:34 -237.640603 0.000000 BFGS: 56 09:17:34 -237.640603 0.000000 Minimization converged after 56 steps. Maximum force component: 5.039941264210875e-09 eV/Angstrom Maximum stress component: 9.140593706539836e-12 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 8.56456001e-35 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.36027329e-53] [5.00000000e-01 8.33701364e-35 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [4.61425680e-01 9.22851360e-01 2.50000000e-01] [7.71486402e-02 5.38574320e-01 2.50000000e-01] [4.61425680e-01 5.38574320e-01 2.50000000e-01] [5.38574320e-01 7.71486402e-02 7.50000000e-01] [9.22851360e-01 4.61425680e-01 7.50000000e-01] [5.38574320e-01 4.61425680e-01 7.50000000e-01] [2.53919072e-01 5.07838144e-01 4.12486879e-01] [4.92161856e-01 7.46080928e-01 4.12486879e-01] [2.53919072e-01 7.46080928e-01 4.12486879e-01] [7.46080928e-01 4.92161856e-01 9.12486879e-01] [5.07838144e-01 2.53919072e-01 9.12486879e-01] [7.46080928e-01 2.53919072e-01 9.12486879e-01] [5.07838144e-01 2.53919072e-01 5.87513121e-01] [7.46080928e-01 4.92161856e-01 5.87513121e-01] [7.46080928e-01 2.53919072e-01 5.87513121e-01] [4.92161856e-01 7.46080928e-01 8.75131209e-02] [2.53919072e-01 5.07838144e-01 8.75131209e-02] [2.53919072e-01 7.46080928e-01 8.75131209e-02] [4.32627489e-01 8.65254977e-01 3.96348877e-01] [1.34745023e-01 5.67372511e-01 3.96348877e-01] [4.32627489e-01 5.67372511e-01 3.96348877e-01] [5.67372511e-01 1.34745023e-01 8.96348877e-01] [8.65254977e-01 4.32627489e-01 8.96348877e-01] [5.67372511e-01 4.32627489e-01 8.96348877e-01] [8.65254977e-01 4.32627489e-01 6.03651123e-01] [5.67372511e-01 1.34745023e-01 6.03651123e-01] [5.67372511e-01 4.32627489e-01 6.03651123e-01] [1.34745023e-01 5.67372511e-01 1.03651123e-01] [4.32627489e-01 8.65254977e-01 1.03651123e-01] [4.32627489e-01 5.67372511e-01 1.03651123e-01]] cellpar = Cell([[10.386393883352346, 1.3216486924394502e-17, 9.893948534838709e-38], [-5.193196941676173, 8.994880956694441, 1.077952238411109e-36], [1.217934724815182e-35, 4.0935050862944144e-35, 10.616215195558462]]) 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] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.22404894e-24 3.56269402e-09 -2.09367928e-30] [-3.08538353e-09 -1.78134701e-09 -2.52665724e-46] [ 3.08538353e-09 -1.78134701e-09 2.09367928e-30] [-5.41976648e-25 -3.56269402e-09 -4.46549496e-46] [ 3.08538353e-09 1.78134701e-09 2.52665724e-46] [-3.08538353e-09 1.78134701e-09 1.93883771e-46] [ 1.66029801e-26 1.25442951e-09 4.45823716e-10] [-1.08636783e-09 -6.27214756e-10 4.45823716e-10] [ 1.08636783e-09 -6.27214756e-10 4.45823716e-10] [ 1.42404379e-26 -1.25442951e-09 4.45823716e-10] [ 1.08636783e-09 6.27214756e-10 4.45823716e-10] [-1.08636783e-09 6.27214756e-10 4.45823716e-10] [ 1.08636783e-09 6.27214756e-10 -4.45823716e-10] [ 1.42404379e-26 -1.25442951e-09 -4.45823716e-10] [-1.08636783e-09 6.27214756e-10 -4.45823716e-10] [-1.08636783e-09 -6.27214756e-10 -4.45823716e-10] [ 1.20000557e-25 1.25442951e-09 -4.45823716e-10] [ 1.08636783e-09 -6.27214756e-10 -4.45823716e-10] [-1.56314952e-25 -5.03994126e-09 -3.40714278e-09] [ 4.36471717e-09 2.51997063e-09 -3.40714278e-09] [-4.36471717e-09 2.51997063e-09 -3.40714278e-09] [-6.70865661e-25 5.03994126e-09 -3.40714278e-09] [-4.36471717e-09 -2.51997063e-09 -3.40714278e-09] [ 4.36471717e-09 -2.51997063e-09 -3.40714278e-09] [-4.36471717e-09 -2.51997063e-09 3.40714278e-09] [-3.80649027e-25 5.03994126e-09 3.40714278e-09] [ 4.36471717e-09 -2.51997063e-09 3.40714278e-09] [ 4.36471717e-09 2.51997063e-09 3.40714278e-09] [ 6.70865661e-25 -5.03994126e-09 3.40714278e-09] [-4.36471717e-09 2.51997063e-09 3.40714278e-09]] stress = [-5.21749618e-12 -5.21749618e-12 -9.14059371e-12 2.75368365e-33 -1.10570079e-47 -1.55949868e-27] energy per atom = -6.601127854650322 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0