element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_56_ace_e Parameter names: ['a', 'b/a', 'c/a', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637'] 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. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]] spacegroup = 56 cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]] ========================================= Step Time Energy fmax BFGS: 0 13:37:27 -157.824400 1.772916 BFGS: 1 13:37:27 -158.192425 1.095088 BFGS: 2 13:37:27 -158.528984 0.828829 BFGS: 3 13:37:27 -158.641036 0.789489 BFGS: 4 13:37:27 -158.790194 0.659291 BFGS: 5 13:37:27 -158.889158 0.590785 BFGS: 6 13:37:27 -158.969469 0.456276 BFGS: 7 13:37:27 -159.006214 0.327642 BFGS: 8 13:37:27 -159.020349 0.288542 BFGS: 9 13:37:27 -159.031158 0.257898 BFGS: 10 13:37:27 -159.056709 0.257926 BFGS: 11 13:37:27 -159.078242 0.273862 BFGS: 12 13:37:27 -159.094377 0.182420 BFGS: 13 13:37:27 -159.102552 0.127281 BFGS: 14 13:37:27 -159.108917 0.147418 BFGS: 15 13:37:27 -159.118339 0.189677 BFGS: 16 13:37:27 -159.125727 0.149575 BFGS: 17 13:37:27 -159.128989 0.059168 BFGS: 18 13:37:28 -159.129958 0.057773 BFGS: 19 13:37:28 -159.130810 0.055719 BFGS: 20 13:37:28 -159.132837 0.107255 BFGS: 21 13:37:28 -159.137052 0.172826 BFGS: 22 13:37:28 -159.144274 0.210243 BFGS: 23 13:37:28 -159.151383 0.166480 BFGS: 24 13:37:28 -159.155772 0.109299 BFGS: 25 13:37:28 -159.156614 0.104272 BFGS: 26 13:37:28 -159.157104 0.100614 BFGS: 27 13:37:28 -159.158205 0.094421 BFGS: 28 13:37:28 -159.160532 0.119375 BFGS: 29 13:37:28 -159.164837 0.167302 BFGS: 30 13:37:28 -159.169020 0.182083 BFGS: 31 13:37:28 -159.173211 0.177769 BFGS: 32 13:37:28 -159.177216 0.160524 BFGS: 33 13:37:28 -159.180785 0.133911 BFGS: 34 13:37:28 -159.183679 0.100263 BFGS: 35 13:37:28 -159.185693 0.060962 BFGS: 36 13:37:28 -159.186650 0.016139 BFGS: 37 13:37:28 -159.186708 0.012010 BFGS: 38 13:37:28 -159.186714 0.011328 BFGS: 39 13:37:28 -159.186726 0.010019 BFGS: 40 13:37:28 -159.186737 0.009276 BFGS: 41 13:37:28 -159.186778 0.009264 BFGS: 42 13:37:28 -159.186853 0.012774 BFGS: 43 13:37:28 -159.186985 0.014392 BFGS: 44 13:37:28 -159.187110 0.010260 BFGS: 45 13:37:28 -159.187163 0.003421 BFGS: 46 13:37:28 -159.187170 0.000369 BFGS: 47 13:37:28 -159.187171 0.000035 BFGS: 48 13:37:28 -159.187171 0.000007 BFGS: 49 13:37:28 -159.187171 0.000002 BFGS: 50 13:37:28 -159.187171 0.000000 BFGS: 51 13:37:29 -159.187171 0.000000 BFGS: 52 13:37:29 -159.187171 0.000000 BFGS: 53 13:37:29 -159.187171 0.000000 Minimization converged after 53 steps. Maximum force component: 3.417151103746186e-09 eV/Angstrom Maximum stress component: 5.2801471319918045e-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. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] [0.25 0.25 0.62306389] [0.75 0.75 0.87693611] [0.75 0.75 0.37693611] [0.25 0.25 0.12306389] [0.38963993 0.94884286 0.21697546] [0.11036007 0.55115714 0.21697546] [0.61036007 0.44884286 0.28302454] [0.88963993 0.05115714 0.28302454] [0.61036007 0.05115714 0.78302454] [0.88963993 0.44884286 0.78302454] [0.38963993 0.55115714 0.71697546] [0.11036007 0.94884286 0.71697546] [0.63453943 0.93615395 0.34182066] [0.86546057 0.56384605 0.34182066] [0.36546057 0.43615395 0.15817934] [0.13453943 0.06384605 0.15817934] [0.36546057 0.06384605 0.65817934] [0.13453943 0.43615395 0.65817934] [0.63453943 0.56384605 0.84182066] [0.86546057 0.93615395 0.84182066]] cellpar = Cell([[4.8559517635875675, 2.5500389177705397e-36, 0.0], [1.7017559745096277e-35, 8.107592307715697, 0.0], [0.0, 0.0, 8.97138571020892]]) 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] [-2.99271133e-32 1.99867581e-31 1.36893396e-10] [ 0.00000000e+00 0.00000000e+00 -1.36893396e-10] [ 1.67806095e-66 7.99470326e-31 -1.36893396e-10] [-1.25854571e-66 -5.99602744e-31 1.36893396e-10] [ 1.11448366e-09 -3.88658952e-10 7.19362373e-10] [-1.11448366e-09 3.88658952e-10 7.19362373e-10] [-1.11448366e-09 -3.88658952e-10 -7.19362373e-10] [ 1.11448366e-09 3.88658952e-10 -7.19362373e-10] [-1.11448366e-09 3.88658952e-10 -7.19362373e-10] [ 1.11448366e-09 -3.88658952e-10 -7.19362373e-10] [ 1.11448366e-09 3.88658952e-10 7.19362373e-10] [-1.11448366e-09 -3.88658952e-10 7.19362373e-10] [ 1.08640677e-10 -3.41715110e-09 -1.22577942e-09] [-1.08640677e-10 3.41715110e-09 -1.22577942e-09] [-1.08640677e-10 -3.41715110e-09 1.22577942e-09] [ 1.08640677e-10 3.41715110e-09 1.22577942e-09] [-1.08640677e-10 3.41715110e-09 1.22577942e-09] [ 1.08640677e-10 -3.41715110e-09 1.22577942e-09] [ 1.08640677e-10 3.41715110e-09 -1.22577942e-09] [-1.08640677e-10 -3.41715110e-09 -1.22577942e-09]] stress = [-3.35296649e-11 2.93780624e-11 -5.28014713e-11 0.00000000e+00 0.00000000e+00 2.42272766e-46] energy per atom = -6.632798782170326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0