element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP72_205_2d_d Parameter names: ['a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5357', '0.54703756', '0.74824173', '0.1654052', '0.71730161', '0.58475025', '0.071044533', '0.64661243', '0.72020308', '0.049244101'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.54703756 0.74824173 0.1654052 ] [0.71730161 0.58475025 0.07104453] [0.64661243 0.72020308 0.0492441 ]] spacegroup = 205 cell = [[10.5357, 0, 0], [0, 10.5357, 0], [0, 0, 10.5357]] ========================================= Step Time Energy fmax BFGS: 0 15:04:37 -474.784713 2.4405 BFGS: 1 15:04:37 -477.287508 1.4613 BFGS: 2 15:04:37 -478.307209 0.5168 BFGS: 3 15:04:37 -478.495536 0.5535 BFGS: 4 15:04:37 -478.553692 0.5386 BFGS: 5 15:04:38 -478.629528 0.4914 BFGS: 6 15:04:38 -478.746063 0.3821 BFGS: 7 15:04:38 -478.793183 0.3191 BFGS: 8 15:04:38 -478.827778 0.2902 BFGS: 9 15:04:38 -478.875580 0.2711 BFGS: 10 15:04:38 -478.924171 0.2655 BFGS: 11 15:04:38 -478.974153 0.2620 BFGS: 12 15:04:38 -479.025209 0.2546 BFGS: 13 15:04:38 -479.076015 0.2421 BFGS: 14 15:04:38 -479.125479 0.2322 BFGS: 15 15:04:38 -479.172524 0.2219 BFGS: 16 15:04:38 -479.215991 0.2014 BFGS: 17 15:04:38 -479.254667 0.1722 BFGS: 18 15:04:38 -479.287329 0.1356 BFGS: 19 15:04:38 -479.312773 0.1020 BFGS: 20 15:04:38 -479.329778 0.0711 BFGS: 21 15:04:38 -479.336823 0.0550 BFGS: 22 15:04:38 -479.338622 0.0456 BFGS: 23 15:04:38 -479.341842 0.0394 BFGS: 24 15:04:38 -479.342791 0.0427 BFGS: 25 15:04:38 -479.344663 0.0490 BFGS: 26 15:04:38 -479.347334 0.0545 BFGS: 27 15:04:38 -479.352372 0.0721 BFGS: 28 15:04:38 -479.359711 0.0993 BFGS: 29 15:04:38 -479.367292 0.1051 BFGS: 30 15:04:38 -479.375714 0.0944 BFGS: 31 15:04:38 -479.384432 0.0710 BFGS: 32 15:04:38 -479.390405 0.0625 BFGS: 33 15:04:39 -479.394741 0.0699 BFGS: 34 15:04:39 -479.404005 0.0908 BFGS: 35 15:04:39 -479.418059 0.1090 BFGS: 36 15:04:39 -479.434840 0.1123 BFGS: 37 15:04:39 -479.447918 0.1091 BFGS: 38 15:04:39 -479.459232 0.1014 BFGS: 39 15:04:39 -479.469121 0.0906 BFGS: 40 15:04:39 -479.477625 0.0779 BFGS: 41 15:04:39 -479.484709 0.0640 BFGS: 42 15:04:39 -479.490324 0.0491 BFGS: 43 15:04:39 -479.494418 0.0336 BFGS: 44 15:04:39 -479.496938 0.0176 BFGS: 45 15:04:39 -479.497827 0.0011 BFGS: 46 15:04:39 -479.497830 0.0004 BFGS: 47 15:04:39 -479.497831 0.0002 BFGS: 48 15:04:39 -479.497831 0.0001 BFGS: 49 15:04:39 -479.497831 0.0000 BFGS: 50 15:04:39 -479.497831 0.0000 BFGS: 51 15:04:39 -479.497831 0.0000 BFGS: 52 15:04:39 -479.497831 0.0000 BFGS: 53 15:04:39 -479.497831 0.0000 BFGS: 54 15:04:40 -479.497831 0.0000 BFGS: 55 15:04:40 -479.497831 0.0000 Minimization converged after 55 steps. Maximum force component: 4.524749978053005e-09 eV/Angstrom Maximum stress component: 3.4420339897007643e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.56083367 0.75059609 0.17059914] [0.93916633 0.24940391 0.67059914] [0.43916633 0.25059609 0.32940086] [0.06083367 0.74940391 0.82940086] [0.17059914 0.56083367 0.75059609] [0.67059914 0.93916633 0.24940391] [0.32940086 0.43916633 0.25059609] [0.82940086 0.06083367 0.74940391] [0.75059609 0.17059914 0.56083367] [0.24940391 0.67059914 0.93916633] [0.25059609 0.32940086 0.43916633] [0.74940391 0.82940086 0.06083367] [0.43916633 0.24940391 0.82940086] [0.06083367 0.75059609 0.32940086] [0.56083367 0.74940391 0.67059914] [0.93916633 0.25059609 0.17059914] [0.82940086 0.43916633 0.24940391] [0.32940086 0.06083367 0.75059609] [0.67059914 0.56083367 0.74940391] [0.17059914 0.93916633 0.25059609] [0.24940391 0.82940086 0.43916633] [0.75059609 0.32940086 0.06083367] [0.74940391 0.67059914 0.56083367] [0.25059609 0.17059914 0.93916633] [0.71593163 0.57992706 0.0736102 ] [0.78406837 0.42007294 0.5736102 ] [0.28406837 0.07992706 0.4263898 ] [0.21593163 0.92007294 0.9263898 ] [0.0736102 0.71593163 0.57992706] [0.5736102 0.78406837 0.42007294] [0.4263898 0.28406837 0.07992706] [0.9263898 0.21593163 0.92007294] [0.57992706 0.0736102 0.71593163] [0.42007294 0.5736102 0.78406837] [0.07992706 0.4263898 0.28406837] [0.92007294 0.9263898 0.21593163] [0.28406837 0.42007294 0.9263898 ] [0.21593163 0.57992706 0.4263898 ] [0.71593163 0.92007294 0.5736102 ] [0.78406837 0.07992706 0.0736102 ] [0.9263898 0.28406837 0.42007294] [0.4263898 0.21593163 0.57992706] [0.5736102 0.71593163 0.92007294] [0.0736102 0.78406837 0.07992706] [0.42007294 0.9263898 0.28406837] [0.57992706 0.4263898 0.21593163] [0.92007294 0.5736102 0.71593163] [0.07992706 0.0736102 0.78406837] [0.64931645 0.71456753 0.05155246] [0.85068355 0.28543247 0.55155246] [0.35068355 0.21456753 0.44844754] [0.14931645 0.78543247 0.94844754] [0.05155246 0.64931645 0.71456753] [0.55155246 0.85068355 0.28543247] [0.44844754 0.35068355 0.21456753] [0.94844754 0.14931645 0.78543247] [0.71456753 0.05155246 0.64931645] [0.28543247 0.55155246 0.85068355] [0.21456753 0.44844754 0.35068355] [0.78543247 0.94844754 0.14931645] [0.35068355 0.28543247 0.94844754] [0.14931645 0.71456753 0.44844754] [0.64931645 0.78543247 0.55155246] [0.85068355 0.21456753 0.05155246] [0.94844754 0.35068355 0.28543247] [0.44844754 0.14931645 0.71456753] [0.55155246 0.64931645 0.78543247] [0.05155246 0.85068355 0.21456753] [0.28543247 0.94844754 0.35068355] [0.71456753 0.44844754 0.14931645] [0.78543247 0.55155246 0.64931645] [0.21456753 0.05155246 0.85068355]] cellpar = Cell([[10.768801036692437, -8.693782925405448e-37, 0.0], [4.451858247963349e-37, 10.768801036692437, 0.0], [0.0, 0.0, 10.768801036692437]]) forces = [[-1.07480872e-09 -7.19345469e-11 -1.01295856e-09] [ 1.07480872e-09 7.19345469e-11 -1.01295856e-09] [ 1.07480872e-09 -7.19345469e-11 1.01295856e-09] [-1.07480872e-09 7.19345469e-11 1.01295856e-09] [-1.01295856e-09 -1.07480872e-09 -7.19345469e-11] [-1.01295856e-09 1.07480872e-09 7.19345469e-11] [ 1.01295856e-09 1.07480872e-09 -7.19345469e-11] [ 1.01295856e-09 -1.07480872e-09 7.19345469e-11] [-7.19345469e-11 -1.01295856e-09 -1.07480872e-09] [ 7.19345469e-11 -1.01295856e-09 1.07480872e-09] [-7.19345469e-11 1.01295856e-09 1.07480872e-09] [ 7.19345469e-11 1.01295856e-09 -1.07480872e-09] [ 1.07480872e-09 7.19345469e-11 1.01295856e-09] [-1.07480872e-09 -7.19345469e-11 1.01295856e-09] [-1.07480872e-09 7.19345469e-11 -1.01295856e-09] [ 1.07480872e-09 -7.19345469e-11 -1.01295856e-09] [ 1.01295856e-09 1.07480872e-09 7.19345469e-11] [ 1.01295856e-09 -1.07480872e-09 -7.19345469e-11] [-1.01295856e-09 -1.07480872e-09 7.19345469e-11] [-1.01295856e-09 1.07480872e-09 -7.19345469e-11] [ 7.19345469e-11 1.01295856e-09 1.07480872e-09] [-7.19345469e-11 1.01295856e-09 -1.07480872e-09] [ 7.19345469e-11 -1.01295856e-09 -1.07480872e-09] [-7.19345469e-11 -1.01295856e-09 1.07480872e-09] [ 6.36619548e-10 -2.56608716e-09 4.27259337e-10] [-6.36619548e-10 2.56608716e-09 4.27259337e-10] [-6.36619548e-10 -2.56608716e-09 -4.27259337e-10] [ 6.36619548e-10 2.56608716e-09 -4.27259337e-10] [ 4.27259337e-10 6.36619548e-10 -2.56608716e-09] [ 4.27259337e-10 -6.36619548e-10 2.56608716e-09] [-4.27259337e-10 -6.36619548e-10 -2.56608716e-09] [-4.27259337e-10 6.36619548e-10 2.56608716e-09] [-2.56608716e-09 4.27259337e-10 6.36619548e-10] [ 2.56608716e-09 4.27259337e-10 -6.36619548e-10] [-2.56608716e-09 -4.27259337e-10 -6.36619548e-10] [ 2.56608716e-09 -4.27259337e-10 6.36619548e-10] [-6.36619548e-10 2.56608716e-09 -4.27259337e-10] [ 6.36619548e-10 -2.56608716e-09 -4.27259337e-10] [ 6.36619548e-10 2.56608716e-09 4.27259337e-10] [-6.36619548e-10 -2.56608716e-09 4.27259337e-10] [-4.27259337e-10 -6.36619548e-10 2.56608716e-09] [-4.27259337e-10 6.36619548e-10 -2.56608716e-09] [ 4.27259337e-10 6.36619548e-10 2.56608716e-09] [ 4.27259337e-10 -6.36619548e-10 -2.56608716e-09] [ 2.56608716e-09 -4.27259337e-10 -6.36619548e-10] [-2.56608716e-09 -4.27259337e-10 6.36619548e-10] [ 2.56608716e-09 4.27259337e-10 6.36619548e-10] [-2.56608716e-09 4.27259337e-10 -6.36619548e-10] [-1.28432455e-09 -4.52474998e-09 -4.07398285e-09] [ 1.28432455e-09 4.52474998e-09 -4.07398285e-09] [ 1.28432455e-09 -4.52474998e-09 4.07398285e-09] [-1.28432455e-09 4.52474998e-09 4.07398285e-09] [-4.07398285e-09 -1.28432455e-09 -4.52474998e-09] [-4.07398285e-09 1.28432455e-09 4.52474998e-09] [ 4.07398285e-09 1.28432455e-09 -4.52474998e-09] [ 4.07398285e-09 -1.28432455e-09 4.52474998e-09] [-4.52474998e-09 -4.07398285e-09 -1.28432455e-09] [ 4.52474998e-09 -4.07398285e-09 1.28432455e-09] [-4.52474998e-09 4.07398285e-09 1.28432455e-09] [ 4.52474998e-09 4.07398285e-09 -1.28432455e-09] [ 1.28432455e-09 4.52474998e-09 4.07398285e-09] [-1.28432455e-09 -4.52474998e-09 4.07398285e-09] [-1.28432455e-09 4.52474998e-09 -4.07398285e-09] [ 1.28432455e-09 -4.52474998e-09 -4.07398285e-09] [ 4.07398285e-09 1.28432455e-09 4.52474998e-09] [ 4.07398285e-09 -1.28432455e-09 -4.52474998e-09] [-4.07398285e-09 -1.28432455e-09 4.52474998e-09] [-4.07398285e-09 1.28432455e-09 -4.52474998e-09] [ 4.52474998e-09 4.07398285e-09 1.28432455e-09] [-4.52474998e-09 4.07398285e-09 -1.28432455e-09] [ 4.52474998e-09 -4.07398285e-09 -1.28432455e-09] [-4.52474998e-09 -4.07398285e-09 1.28432455e-09]] stress = [-3.44203399e-11 -3.44203399e-11 -3.44203399e-11 0.00000000e+00 0.00000000e+00 -9.06994104e-33] energy per atom = -6.659692092186569 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0