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 15:47:36 -157.824400 1.7729 BFGS: 1 15:47:36 -158.192425 1.0951 BFGS: 2 15:47:36 -158.528984 0.8288 BFGS: 3 15:47:36 -158.641036 0.7895 BFGS: 4 15:47:36 -158.790194 0.6593 BFGS: 5 15:47:36 -158.889158 0.5908 BFGS: 6 15:47:36 -158.969469 0.4563 BFGS: 7 15:47:36 -159.006214 0.3276 BFGS: 8 15:47:36 -159.020349 0.2885 BFGS: 9 15:47:36 -159.031158 0.2579 BFGS: 10 15:47:36 -159.056709 0.2579 BFGS: 11 15:47:37 -159.078242 0.2739 BFGS: 12 15:47:37 -159.094377 0.1824 BFGS: 13 15:47:37 -159.102552 0.1273 BFGS: 14 15:47:37 -159.108917 0.1474 BFGS: 15 15:47:37 -159.118339 0.1897 BFGS: 16 15:47:37 -159.125727 0.1496 BFGS: 17 15:47:37 -159.128989 0.0592 BFGS: 18 15:47:37 -159.129958 0.0578 BFGS: 19 15:47:37 -159.130810 0.0557 BFGS: 20 15:47:37 -159.132837 0.1073 BFGS: 21 15:47:37 -159.137052 0.1728 BFGS: 22 15:47:37 -159.144274 0.2102 BFGS: 23 15:47:37 -159.151383 0.1665 BFGS: 24 15:47:37 -159.155772 0.1093 BFGS: 25 15:47:37 -159.156614 0.1043 BFGS: 26 15:47:37 -159.157104 0.1006 BFGS: 27 15:47:37 -159.158205 0.0944 BFGS: 28 15:47:37 -159.160532 0.1194 BFGS: 29 15:47:37 -159.164837 0.1673 BFGS: 30 15:47:37 -159.169020 0.1821 BFGS: 31 15:47:37 -159.173211 0.1778 BFGS: 32 15:47:37 -159.177216 0.1605 BFGS: 33 15:47:37 -159.180785 0.1339 BFGS: 34 15:47:37 -159.183679 0.1003 BFGS: 35 15:47:37 -159.185693 0.0610 BFGS: 36 15:47:37 -159.186650 0.0161 BFGS: 37 15:47:37 -159.186708 0.0120 BFGS: 38 15:47:37 -159.186714 0.0113 BFGS: 39 15:47:37 -159.186726 0.0100 BFGS: 40 15:47:37 -159.186737 0.0093 BFGS: 41 15:47:37 -159.186778 0.0093 BFGS: 42 15:47:37 -159.186853 0.0128 BFGS: 43 15:47:37 -159.186985 0.0144 BFGS: 44 15:47:37 -159.187110 0.0103 BFGS: 45 15:47:37 -159.187163 0.0034 BFGS: 46 15:47:37 -159.187170 0.0004 BFGS: 47 15:47:37 -159.187171 0.0000 BFGS: 48 15:47:37 -159.187171 0.0000 BFGS: 49 15:47:37 -159.187171 0.0000 BFGS: 50 15:47:37 -159.187171 0.0000 BFGS: 51 15:47:37 -159.187171 0.0000 BFGS: 52 15:47:37 -159.187171 0.0000 BFGS: 53 15:47:37 -159.187171 0.0000 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