element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 17:15:42 -640.115959 0.845676 BFGS: 1 17:15:42 -640.545296 0.655157 BFGS: 2 17:15:43 -640.923437 0.456158 BFGS: 3 17:15:43 -641.110870 0.421508 BFGS: 4 17:15:43 -641.190420 0.193080 BFGS: 5 17:15:43 -641.211027 0.182128 BFGS: 6 17:15:43 -641.226797 0.181525 BFGS: 7 17:15:43 -641.246532 0.186103 BFGS: 8 17:15:43 -641.261197 0.192386 BFGS: 9 17:15:43 -641.272249 0.196773 BFGS: 10 17:15:43 -641.286463 0.199226 BFGS: 11 17:15:43 -641.309553 0.198097 BFGS: 12 17:15:43 -641.333187 0.192028 BFGS: 13 17:15:44 -641.353786 0.182466 BFGS: 14 17:15:44 -641.364507 0.175859 BFGS: 15 17:15:44 -641.371047 0.172618 BFGS: 16 17:15:44 -641.381177 0.168686 BFGS: 17 17:15:44 -641.396581 0.163351 BFGS: 18 17:15:44 -641.409379 0.158957 BFGS: 19 17:15:44 -641.420816 0.154572 BFGS: 20 17:15:44 -641.429549 0.149221 BFGS: 21 17:15:44 -641.434164 0.143532 BFGS: 22 17:15:44 -641.437550 0.137522 BFGS: 23 17:15:44 -641.442091 0.126644 BFGS: 24 17:15:44 -641.445319 0.117280 BFGS: 25 17:15:44 -641.448448 0.108259 BFGS: 26 17:15:44 -641.452530 0.097731 BFGS: 27 17:15:45 -641.458823 0.098569 BFGS: 28 17:15:45 -641.465058 0.112021 BFGS: 29 17:15:45 -641.471256 0.108820 BFGS: 30 17:15:45 -641.476986 0.093124 BFGS: 31 17:15:45 -641.481652 0.066992 BFGS: 32 17:15:45 -641.484554 0.030618 BFGS: 33 17:15:45 -641.485105 0.023273 BFGS: 34 17:15:45 -641.485151 0.023172 BFGS: 35 17:15:45 -641.485244 0.022429 BFGS: 36 17:15:45 -641.485331 0.022876 BFGS: 37 17:15:45 -641.485618 0.024096 BFGS: 38 17:15:45 -641.486038 0.023661 BFGS: 39 17:15:45 -641.486548 0.020378 BFGS: 40 17:15:45 -641.486889 0.015987 BFGS: 41 17:15:46 -641.487117 0.013780 BFGS: 42 17:15:46 -641.487426 0.016727 BFGS: 43 17:15:46 -641.488122 0.028667 BFGS: 44 17:15:46 -641.489298 0.038792 BFGS: 45 17:15:46 -641.490687 0.042872 BFGS: 46 17:15:46 -641.492237 0.041690 BFGS: 47 17:15:46 -641.493805 0.035386 BFGS: 48 17:15:46 -641.495131 0.023520 BFGS: 49 17:15:46 -641.495768 0.006787 BFGS: 50 17:15:46 -641.495808 0.001958 BFGS: 51 17:15:46 -641.495816 0.000142 BFGS: 52 17:15:46 -641.495816 0.000050 BFGS: 53 17:15:46 -641.495816 0.000007 BFGS: 54 17:15:47 -641.495816 0.000003 BFGS: 55 17:15:47 -641.495816 0.000001 BFGS: 56 17:15:47 -641.495816 0.000000 BFGS: 57 17:15:47 -641.495816 0.000000 BFGS: 58 17:15:47 -641.495816 0.000000 Minimization converged after 58 steps. Maximum force component: 4.470682540884615e-09 eV/Angstrom Maximum stress component: 4.976281237312865e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.48261642e-01 6.48261642e-01 2.50000000e-01] [3.51738358e-01 3.51738358e-01 2.50000000e-01] [3.51738358e-01 6.48261642e-01 2.50000000e-01] [6.48261642e-01 3.51738358e-01 2.50000000e-01] [1.48261642e-01 1.48261642e-01 7.50000000e-01] [8.51738358e-01 8.51738358e-01 7.50000000e-01] [8.51738358e-01 1.48261642e-01 7.50000000e-01] [1.48261642e-01 8.51738358e-01 7.50000000e-01] [3.51738358e-01 3.51738358e-01 7.50000000e-01] [6.48261642e-01 6.48261642e-01 7.50000000e-01] [6.48261642e-01 3.51738358e-01 7.50000000e-01] [3.51738358e-01 6.48261642e-01 7.50000000e-01] [8.51738358e-01 8.51738358e-01 2.50000000e-01] [1.48261642e-01 1.48261642e-01 2.50000000e-01] [1.48261642e-01 8.51738358e-01 2.50000000e-01] [8.51738358e-01 1.48261642e-01 2.50000000e-01] [7.33112482e-01 1.00000000e+00 2.50000000e-01] [2.66887518e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 7.33112482e-01 2.50000000e-01] [1.00000000e+00 2.66887518e-01 2.50000000e-01] [2.33112482e-01 5.00000000e-01 7.50000000e-01] [7.66887518e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.33112482e-01 7.50000000e-01] [5.00000000e-01 7.66887518e-01 7.50000000e-01] [2.66887518e-01 1.00000000e+00 7.50000000e-01] [7.33112482e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.66887518e-01 7.50000000e-01] [1.00000000e+00 7.33112482e-01 7.50000000e-01] [7.66887518e-01 5.00000000e-01 2.50000000e-01] [2.33112482e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.66887518e-01 2.50000000e-01] [5.00000000e-01 2.33112482e-01 2.50000000e-01] [9.17851605e-01 2.16466007e-01 9.79453711e-17] [8.21483955e-02 7.83533993e-01 9.79453711e-17] [7.83533993e-01 9.17851605e-01 9.79453711e-17] [2.16466007e-01 8.21483955e-02 9.79453711e-17] [8.21483955e-02 2.16466007e-01 5.00000000e-01] [9.17851605e-01 7.83533993e-01 5.00000000e-01] [2.16466007e-01 9.17851605e-01 5.00000000e-01] [7.83533993e-01 8.21483955e-02 5.00000000e-01] [4.17851605e-01 7.16466007e-01 5.00000000e-01] [5.82148395e-01 2.83533993e-01 5.00000000e-01] [2.83533993e-01 4.17851605e-01 5.00000000e-01] [7.16466007e-01 5.82148395e-01 5.00000000e-01] [5.82148395e-01 7.16466007e-01 9.79453711e-17] [4.17851605e-01 2.83533993e-01 9.79453711e-17] [7.16466007e-01 4.17851605e-01 9.79453711e-17] [2.83533993e-01 5.82148395e-01 9.79453711e-17] [3.34253697e-01 8.34253697e-01 6.93363824e-01] [6.65746303e-01 1.65746303e-01 6.93363824e-01] [1.65746303e-01 3.34253697e-01 6.93363824e-01] [8.34253697e-01 6.65746303e-01 6.93363824e-01] [6.65746303e-01 8.34253697e-01 8.06636176e-01] [3.34253697e-01 1.65746303e-01 8.06636176e-01] [8.34253697e-01 3.34253697e-01 8.06636176e-01] [1.65746303e-01 6.65746303e-01 8.06636176e-01] [8.34253697e-01 3.34253697e-01 1.93363824e-01] [1.65746303e-01 6.65746303e-01 1.93363824e-01] [6.65746303e-01 8.34253697e-01 1.93363824e-01] [3.34253697e-01 1.65746303e-01 1.93363824e-01] [1.65746303e-01 3.34253697e-01 3.06636176e-01] [8.34253697e-01 6.65746303e-01 3.06636176e-01] [3.34253697e-01 8.34253697e-01 3.06636176e-01] [6.65746303e-01 1.65746303e-01 3.06636176e-01] [6.00396049e-01 2.59972125e-01 3.28169750e-01] [3.99603951e-01 7.40027875e-01 3.28169750e-01] [7.40027875e-01 6.00396049e-01 3.28169750e-01] [2.59972125e-01 3.99603951e-01 3.28169750e-01] [3.99603951e-01 2.59972125e-01 1.71830250e-01] [6.00396049e-01 7.40027875e-01 1.71830250e-01] [2.59972125e-01 6.00396049e-01 1.71830250e-01] [7.40027875e-01 3.99603951e-01 1.71830250e-01] [1.00396049e-01 7.59972125e-01 8.28169750e-01] [8.99603951e-01 2.40027875e-01 8.28169750e-01] [2.40027875e-01 1.00396049e-01 8.28169750e-01] [7.59972125e-01 8.99603951e-01 8.28169750e-01] [8.99603951e-01 7.59972125e-01 6.71830250e-01] [1.00396049e-01 2.40027875e-01 6.71830250e-01] [7.59972125e-01 1.00396049e-01 6.71830250e-01] [2.40027875e-01 8.99603951e-01 6.71830250e-01] [3.99603951e-01 7.40027875e-01 6.71830250e-01] [6.00396049e-01 2.59972125e-01 6.71830250e-01] [2.59972125e-01 3.99603951e-01 6.71830250e-01] [7.40027875e-01 6.00396049e-01 6.71830250e-01] [6.00396049e-01 7.40027875e-01 8.28169750e-01] [3.99603951e-01 2.59972125e-01 8.28169750e-01] [7.40027875e-01 3.99603951e-01 8.28169750e-01] [2.59972125e-01 6.00396049e-01 8.28169750e-01] [8.99603951e-01 2.40027875e-01 1.71830250e-01] [1.00396049e-01 7.59972125e-01 1.71830250e-01] [7.59972125e-01 8.99603951e-01 1.71830250e-01] [2.40027875e-01 1.00396049e-01 1.71830250e-01] [1.00396049e-01 2.40027875e-01 3.28169750e-01] [8.99603951e-01 7.59972125e-01 3.28169750e-01] [2.40027875e-01 8.99603951e-01 3.28169750e-01] [7.59972125e-01 1.00396049e-01 3.28169750e-01]] cellpar = Cell([[14.191266474551297, 7.474758636093162e-36, -6.858969379244161e-33], [5.398178726525855e-36, 14.191266474551291, 2.0251168247894923e-18], [-5.382245068996605e-32, 1.2972298490521646e-18, 9.199703897814459]]) forces = [[ 4.47068254e-09 4.47068254e-09 6.36386144e-28] [-4.47068254e-09 -4.47068254e-09 -6.35592378e-28] [-4.47068254e-09 4.47068254e-09 6.40014787e-28] [ 4.47068254e-09 -4.47068254e-09 -6.37520095e-28] [ 4.47068254e-09 4.47068254e-09 6.39334417e-28] [-4.47068254e-09 -4.47068254e-09 -6.35705773e-28] [-4.47068254e-09 4.47068254e-09 6.40241578e-28] [ 4.47068254e-09 -4.47068254e-09 -6.37066515e-28] [-4.47068254e-09 -4.47068254e-09 -6.38427256e-28] [ 4.47068254e-09 4.47068254e-09 6.37066515e-28] [ 4.47068254e-09 -4.47068254e-09 -6.38427256e-28] [-4.47068254e-09 4.47068254e-09 6.35478983e-28] [-4.47068254e-09 -4.47068254e-09 -6.41148738e-28] [ 4.47068254e-09 4.47068254e-09 6.37633490e-28] [ 4.47068254e-09 -4.47068254e-09 -6.38427256e-28] [-4.47068254e-09 4.47068254e-09 6.36612934e-28] [ 2.10274078e-09 -1.39936691e-30 -1.81432169e-30] [-2.10274078e-09 1.39936691e-30 -2.04111190e-30] [ 3.49841729e-30 2.10274078e-09 2.96889468e-28] [ 1.74920864e-30 -2.10274078e-09 -2.99837741e-28] [ 2.10274078e-09 1.10713822e-45 -2.89157519e-30] [-2.10274078e-09 -1.10741804e-45 9.07160843e-31] [-1.39936691e-30 2.10274078e-09 2.98250210e-28] [ 2.53635253e-30 -2.10274078e-09 -2.99837741e-28] [-2.10274078e-09 -1.10767387e-45 -9.07160843e-31] [ 2.10274078e-09 4.19810074e-30 9.07160843e-31] [ 1.39936691e-30 -2.10274078e-09 -2.99157371e-28] [-5.07270507e-30 2.10274078e-09 3.00744902e-28] [-2.10274078e-09 6.99683457e-31 4.53580422e-31] [ 2.10274078e-09 1.10709825e-45 -3.17506295e-30] [ 4.19810074e-30 -2.10274078e-09 -2.99610951e-28] [-3.49841729e-30 2.10274078e-09 3.00744902e-28] [-1.12682463e-09 -2.11303251e-09 -3.01533178e-28] [ 1.12682463e-09 2.11303251e-09 3.01533178e-28] [ 2.11303251e-09 -1.12682463e-09 -1.60799709e-28] [-2.11303251e-09 1.12682463e-09 1.60799709e-28] [ 1.12682463e-09 -2.11303251e-09 -3.01419783e-28] [-1.12682463e-09 2.11303251e-09 3.01292213e-28] [-2.11303251e-09 -1.12682463e-09 -1.60686314e-28] [ 2.11303251e-09 1.12682463e-09 1.60686314e-28] [-1.12682463e-09 -2.11303251e-09 -3.01703270e-28] [ 1.12682463e-09 2.11303251e-09 3.01759968e-28] [ 2.11303251e-09 -1.12682463e-09 -1.61026499e-28] [-2.11303251e-09 1.12682463e-09 1.60799709e-28] [ 1.12682463e-09 -2.11303251e-09 -3.01533178e-28] [-1.12682463e-09 2.11303251e-09 3.01533178e-28] [-2.11303251e-09 -1.12682463e-09 -1.60799709e-28] [ 2.11303251e-09 1.12682463e-09 1.60799709e-28] [-1.25940521e-09 -1.25940521e-09 -4.89863178e-10] [ 1.25940521e-09 1.25940521e-09 -4.89863178e-10] [ 1.25940521e-09 -1.25940521e-09 -4.89863178e-10] [-1.25940521e-09 1.25940521e-09 -4.89863178e-10] [ 1.25940521e-09 -1.25940521e-09 4.89863178e-10] [-1.25940521e-09 1.25940521e-09 4.89863178e-10] [-1.25940521e-09 -1.25940521e-09 4.89863178e-10] [ 1.25940521e-09 1.25940521e-09 4.89863178e-10] [-1.25940521e-09 -1.25940521e-09 -4.89863178e-10] [ 1.25940521e-09 1.25940521e-09 -4.89863178e-10] [ 1.25940521e-09 -1.25940521e-09 -4.89863178e-10] [-1.25940521e-09 1.25940521e-09 -4.89863178e-10] [ 1.25940521e-09 -1.25940521e-09 4.89863178e-10] [-1.25940521e-09 1.25940521e-09 4.89863178e-10] [-1.25940521e-09 -1.25940521e-09 4.89863178e-10] [ 1.25940521e-09 1.25940521e-09 4.89863178e-10] [ 1.77068284e-09 8.12670245e-11 -9.48611029e-10] [-1.77068284e-09 -8.12670245e-11 -9.48611029e-10] [-8.12670245e-11 1.77068284e-09 -9.48611029e-10] [ 8.12670245e-11 -1.77068284e-09 -9.48611029e-10] [-1.77068284e-09 8.12670245e-11 9.48611029e-10] [ 1.77068284e-09 -8.12670245e-11 9.48611029e-10] [ 8.12670245e-11 1.77068284e-09 9.48611029e-10] [-8.12670245e-11 -1.77068284e-09 9.48611029e-10] [ 1.77068284e-09 8.12670245e-11 -9.48611029e-10] [-1.77068284e-09 -8.12670245e-11 -9.48611029e-10] [-8.12670245e-11 1.77068284e-09 -9.48611029e-10] [ 8.12670245e-11 -1.77068284e-09 -9.48611029e-10] [-1.77068284e-09 8.12670245e-11 9.48611029e-10] [ 1.77068284e-09 -8.12670245e-11 9.48611029e-10] [ 8.12670245e-11 1.77068284e-09 9.48611029e-10] [-8.12670245e-11 -1.77068284e-09 9.48611029e-10] [-1.77068284e-09 -8.12670245e-11 9.48611029e-10] [ 1.77068284e-09 8.12670245e-11 9.48611029e-10] [ 8.12670245e-11 -1.77068284e-09 9.48611029e-10] [-8.12670245e-11 1.77068284e-09 9.48611029e-10] [ 1.77068284e-09 -8.12670245e-11 -9.48611029e-10] [-1.77068284e-09 8.12670245e-11 -9.48611029e-10] [-8.12670245e-11 -1.77068284e-09 -9.48611029e-10] [ 8.12670245e-11 1.77068284e-09 -9.48611029e-10] [-1.77068284e-09 -8.12670245e-11 9.48611029e-10] [ 1.77068284e-09 8.12670245e-11 9.48611029e-10] [ 8.12670245e-11 -1.77068284e-09 9.48611029e-10] [-8.12670245e-11 1.77068284e-09 9.48611029e-10] [ 1.77068284e-09 -8.12670245e-11 -9.48611029e-10] [-1.77068284e-09 8.12670245e-11 -9.48611029e-10] [-8.12670245e-11 -1.77068284e-09 -9.48611029e-10] [ 8.12670245e-11 1.77068284e-09 -9.48611029e-10]] stress = [ 4.97628124e-11 4.97628124e-11 1.91564736e-11 1.34066619e-26 -3.77646485e-34 -9.62870468e-50] energy per atom = -6.682248088280335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0