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 17:25:51 -474.784713 2.440524 BFGS: 1 17:25:51 -477.287508 1.461344 BFGS: 2 17:25:51 -478.307209 0.516829 BFGS: 3 17:25:51 -478.495536 0.553479 BFGS: 4 17:25:52 -478.553692 0.538578 BFGS: 5 17:25:53 -478.629528 0.491407 BFGS: 6 17:25:54 -478.746063 0.382066 BFGS: 7 17:25:54 -478.793183 0.319058 BFGS: 8 17:25:54 -478.827778 0.290150 BFGS: 9 17:25:55 -478.875580 0.271054 BFGS: 10 17:25:55 -478.924171 0.265473 BFGS: 11 17:25:55 -478.974153 0.262025 BFGS: 12 17:25:55 -479.025209 0.254557 BFGS: 13 17:25:55 -479.076015 0.242126 BFGS: 14 17:25:56 -479.125479 0.232174 BFGS: 15 17:25:56 -479.172524 0.221905 BFGS: 16 17:25:56 -479.215991 0.201351 BFGS: 17 17:25:57 -479.254667 0.172214 BFGS: 18 17:25:57 -479.287329 0.135603 BFGS: 19 17:25:57 -479.312773 0.102001 BFGS: 20 17:25:58 -479.329778 0.071146 BFGS: 21 17:25:58 -479.336823 0.054984 BFGS: 22 17:25:59 -479.338622 0.045637 BFGS: 23 17:25:59 -479.341842 0.039419 BFGS: 24 17:26:00 -479.342791 0.042674 BFGS: 25 17:26:00 -479.344663 0.049009 BFGS: 26 17:26:00 -479.347334 0.054483 BFGS: 27 17:26:01 -479.352372 0.072092 BFGS: 28 17:26:01 -479.359711 0.099298 BFGS: 29 17:26:01 -479.367292 0.105121 BFGS: 30 17:26:01 -479.375714 0.094358 BFGS: 31 17:26:02 -479.384432 0.071038 BFGS: 32 17:26:02 -479.390405 0.062479 BFGS: 33 17:26:03 -479.394741 0.069876 BFGS: 34 17:26:03 -479.404005 0.090798 BFGS: 35 17:26:03 -479.418059 0.109034 BFGS: 36 17:26:04 -479.434840 0.112318 BFGS: 37 17:26:04 -479.447918 0.109086 BFGS: 38 17:26:04 -479.459232 0.101401 BFGS: 39 17:26:05 -479.469121 0.090605 BFGS: 40 17:26:05 -479.477625 0.077908 BFGS: 41 17:26:06 -479.484709 0.063956 BFGS: 42 17:26:06 -479.490324 0.049122 BFGS: 43 17:26:06 -479.494418 0.033620 BFGS: 44 17:26:07 -479.496938 0.017562 BFGS: 45 17:26:07 -479.497827 0.001101 BFGS: 46 17:26:07 -479.497830 0.000414 BFGS: 47 17:26:07 -479.497831 0.000170 BFGS: 48 17:26:08 -479.497831 0.000070 BFGS: 49 17:26:08 -479.497831 0.000012 BFGS: 50 17:26:08 -479.497831 0.000002 BFGS: 51 17:26:09 -479.497831 0.000001 BFGS: 52 17:26:09 -479.497831 0.000000 BFGS: 53 17:26:09 -479.497831 0.000000 BFGS: 54 17:26:09 -479.497831 0.000000 BFGS: 55 17:26:10 -479.497831 0.000000 Minimization converged after 55 steps. Maximum force component: 4.524755133362054e-09 eV/Angstrom Maximum stress component: 3.4421288651810054e-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([[10.768801036692436, -1.0112149533805991e-36, 0.0], [1.0528455637373123e-37, 10.768801036692436, 0.0], [0.0, 0.0, 10.768801036692436]]) forces = [[-1.07478939e-09 -7.19655420e-11 -1.01302411e-09] [ 1.07478939e-09 7.19655420e-11 -1.01302411e-09] [ 1.07478939e-09 -7.19655420e-11 1.01302411e-09] [-1.07478939e-09 7.19655420e-11 1.01302411e-09] [-1.01302411e-09 -1.07478939e-09 -7.19655420e-11] [-1.01302411e-09 1.07478939e-09 7.19655420e-11] [ 1.01302411e-09 1.07478939e-09 -7.19655420e-11] [ 1.01302411e-09 -1.07478939e-09 7.19655420e-11] [-7.19655420e-11 -1.01302411e-09 -1.07478939e-09] [ 7.19655420e-11 -1.01302411e-09 1.07478939e-09] [-7.19655420e-11 1.01302411e-09 1.07478939e-09] [ 7.19655420e-11 1.01302411e-09 -1.07478939e-09] [ 1.07478939e-09 7.19655420e-11 1.01302411e-09] [-1.07478939e-09 -7.19655420e-11 1.01302411e-09] [-1.07478939e-09 7.19655420e-11 -1.01302411e-09] [ 1.07478939e-09 -7.19655420e-11 -1.01302411e-09] [ 1.01302411e-09 1.07478939e-09 7.19655420e-11] [ 1.01302411e-09 -1.07478939e-09 -7.19655420e-11] [-1.01302411e-09 -1.07478939e-09 7.19655420e-11] [-1.01302411e-09 1.07478939e-09 -7.19655420e-11] [ 7.19655420e-11 1.01302411e-09 1.07478939e-09] [-7.19655420e-11 1.01302411e-09 -1.07478939e-09] [ 7.19655420e-11 -1.01302411e-09 -1.07478939e-09] [-7.19655420e-11 -1.01302411e-09 1.07478939e-09] [ 6.36639541e-10 -2.56604173e-09 4.27219253e-10] [-6.36639541e-10 2.56604173e-09 4.27219253e-10] [-6.36639541e-10 -2.56604173e-09 -4.27219253e-10] [ 6.36639541e-10 2.56604173e-09 -4.27219253e-10] [ 4.27219253e-10 6.36639541e-10 -2.56604173e-09] [ 4.27219253e-10 -6.36639541e-10 2.56604173e-09] [-4.27219253e-10 -6.36639541e-10 -2.56604173e-09] [-4.27219253e-10 6.36639541e-10 2.56604173e-09] [-2.56604173e-09 4.27219253e-10 6.36639541e-10] [ 2.56604173e-09 4.27219253e-10 -6.36639541e-10] [-2.56604173e-09 -4.27219253e-10 -6.36639541e-10] [ 2.56604173e-09 -4.27219253e-10 6.36639541e-10] [-6.36639541e-10 2.56604173e-09 -4.27219253e-10] [ 6.36639541e-10 -2.56604173e-09 -4.27219253e-10] [ 6.36639541e-10 2.56604173e-09 4.27219253e-10] [-6.36639541e-10 -2.56604173e-09 4.27219253e-10] [-4.27219253e-10 -6.36639541e-10 2.56604173e-09] [-4.27219253e-10 6.36639541e-10 -2.56604173e-09] [ 4.27219253e-10 6.36639541e-10 2.56604173e-09] [ 4.27219253e-10 -6.36639541e-10 -2.56604173e-09] [ 2.56604173e-09 -4.27219253e-10 -6.36639541e-10] [-2.56604173e-09 -4.27219253e-10 6.36639541e-10] [ 2.56604173e-09 4.27219253e-10 6.36639541e-10] [-2.56604173e-09 4.27219253e-10 -6.36639541e-10] [-1.28434923e-09 -4.52475513e-09 -4.07387311e-09] [ 1.28434923e-09 4.52475513e-09 -4.07387311e-09] [ 1.28434923e-09 -4.52475513e-09 4.07387311e-09] [-1.28434923e-09 4.52475513e-09 4.07387311e-09] [-4.07387311e-09 -1.28434923e-09 -4.52475513e-09] [-4.07387311e-09 1.28434923e-09 4.52475513e-09] [ 4.07387311e-09 1.28434923e-09 -4.52475513e-09] [ 4.07387311e-09 -1.28434923e-09 4.52475513e-09] [-4.52475513e-09 -4.07387311e-09 -1.28434923e-09] [ 4.52475513e-09 -4.07387311e-09 1.28434923e-09] [-4.52475513e-09 4.07387311e-09 1.28434923e-09] [ 4.52475513e-09 4.07387311e-09 -1.28434923e-09] [ 1.28434923e-09 4.52475513e-09 4.07387311e-09] [-1.28434923e-09 -4.52475513e-09 4.07387311e-09] [-1.28434923e-09 4.52475513e-09 -4.07387311e-09] [ 1.28434923e-09 -4.52475513e-09 -4.07387311e-09] [ 4.07387311e-09 1.28434923e-09 4.52475513e-09] [ 4.07387311e-09 -1.28434923e-09 -4.52475513e-09] [-4.07387311e-09 -1.28434923e-09 4.52475513e-09] [-4.07387311e-09 1.28434923e-09 -4.52475513e-09] [ 4.52475513e-09 4.07387311e-09 1.28434923e-09] [-4.52475513e-09 4.07387311e-09 -1.28434923e-09] [ 4.52475513e-09 -4.07387311e-09 -1.28434923e-09] [-4.52475513e-09 -4.07387311e-09 1.28434923e-09]] stress = [-3.44212887e-11 -3.44212887e-11 -3.44212887e-11 0.00000000e+00 0.00000000e+00 -1.21336124e-64] energy per atom = -6.659692092186565 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0