element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 17:25:35 -240.218933 0.739195 BFGS: 1 17:25:35 -240.329165 0.641969 BFGS: 2 17:25:35 -240.482106 0.420345 BFGS: 3 17:25:35 -240.524239 0.266352 BFGS: 4 17:25:36 -240.540813 0.164837 BFGS: 5 17:25:36 -240.552335 0.163564 BFGS: 6 17:25:37 -240.563467 0.161279 BFGS: 7 17:25:37 -240.569682 0.155319 BFGS: 8 17:25:38 -240.573695 0.146325 BFGS: 9 17:25:38 -240.578589 0.134466 BFGS: 10 17:25:38 -240.585381 0.163193 BFGS: 11 17:25:38 -240.591678 0.119174 BFGS: 12 17:25:38 -240.595951 0.093565 BFGS: 13 17:25:38 -240.599675 0.091977 BFGS: 14 17:25:38 -240.605534 0.178550 BFGS: 15 17:25:38 -240.615291 0.242035 BFGS: 16 17:25:38 -240.625581 0.230635 BFGS: 17 17:25:38 -240.634016 0.115422 BFGS: 18 17:25:38 -240.636978 0.085501 BFGS: 19 17:25:39 -240.639411 0.091953 BFGS: 20 17:25:39 -240.642867 0.110446 BFGS: 21 17:25:39 -240.648102 0.141406 BFGS: 22 17:25:39 -240.652549 0.089148 BFGS: 23 17:25:39 -240.654677 0.051349 BFGS: 24 17:25:39 -240.655712 0.041207 BFGS: 25 17:25:39 -240.656925 0.063139 BFGS: 26 17:25:40 -240.658492 0.076724 BFGS: 27 17:25:40 -240.659756 0.052853 BFGS: 28 17:25:41 -240.660432 0.046912 BFGS: 29 17:25:41 -240.660965 0.050862 BFGS: 30 17:25:41 -240.661863 0.062824 BFGS: 31 17:25:41 -240.663309 0.069084 BFGS: 32 17:25:41 -240.664944 0.065772 BFGS: 33 17:25:41 -240.666038 0.065372 BFGS: 34 17:25:41 -240.666678 0.063304 BFGS: 35 17:25:41 -240.667429 0.061178 BFGS: 36 17:25:41 -240.668900 0.073244 BFGS: 37 17:25:41 -240.671330 0.092230 BFGS: 38 17:25:41 -240.673630 0.073204 BFGS: 39 17:25:41 -240.675478 0.075442 BFGS: 40 17:25:41 -240.676066 0.079058 BFGS: 41 17:25:42 -240.676780 0.080812 BFGS: 42 17:25:42 -240.678006 0.082905 BFGS: 43 17:25:42 -240.680509 0.114155 BFGS: 44 17:25:42 -240.682642 0.115588 BFGS: 45 17:25:42 -240.684645 0.102736 BFGS: 46 17:25:42 -240.686441 0.081922 BFGS: 47 17:25:42 -240.687941 0.056995 BFGS: 48 17:25:42 -240.689119 0.036284 BFGS: 49 17:25:42 -240.690023 0.035702 BFGS: 50 17:25:42 -240.690783 0.037676 BFGS: 51 17:25:42 -240.691592 0.047532 BFGS: 52 17:25:42 -240.692616 0.062782 BFGS: 53 17:25:42 -240.693950 0.070780 BFGS: 54 17:25:42 -240.695628 0.066779 BFGS: 55 17:25:42 -240.697055 0.038415 BFGS: 56 17:25:42 -240.697355 0.016278 BFGS: 57 17:25:42 -240.697441 0.001005 BFGS: 58 17:25:42 -240.697443 0.000204 BFGS: 59 17:25:42 -240.697443 0.000054 BFGS: 60 17:25:42 -240.697443 0.000023 BFGS: 61 17:25:42 -240.697443 0.000003 BFGS: 62 17:25:42 -240.697443 0.000002 BFGS: 63 17:25:42 -240.697443 0.000000 BFGS: 64 17:25:42 -240.697443 0.000000 BFGS: 65 17:25:42 -240.697443 0.000000 BFGS: 66 17:25:42 -240.697443 0.000000 Minimization converged after 66 steps. Maximum force component: 6.198378225182736e-09 eV/Angstrom Maximum stress component: 1.0398851368218597e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.53288419e-01 1.12557083e-01 3.81140426e-01] [5.46711581e-01 8.87442917e-01 8.81140426e-01] [3.87442917e-01 9.53288419e-01 1.31140426e-01] [6.12557083e-01 4.67115807e-02 6.31140426e-01] [4.67115807e-02 6.12557083e-01 3.68859574e-01] [9.53288419e-01 3.87442917e-01 8.68859574e-01] [1.12557083e-01 4.53288419e-01 6.18859574e-01] [8.87442917e-01 5.46711581e-01 1.18859574e-01] [1.29439614e-01 1.10727100e-01 2.85743942e-01] [8.70560386e-01 8.89272900e-01 7.85743942e-01] [3.89272900e-01 6.29439614e-01 3.57439418e-02] [6.10727100e-01 3.70560386e-01 5.35743942e-01] [3.70560386e-01 6.10727100e-01 4.64256058e-01] [6.29439614e-01 3.89272900e-01 9.64256058e-01] [1.10727100e-01 1.29439614e-01 7.14256058e-01] [8.89272900e-01 8.70560386e-01 2.14256058e-01] [3.63661953e-01 3.09649778e-01 1.45877020e-01] [6.36338047e-01 6.90350222e-01 6.45877020e-01] [1.90350222e-01 8.63661953e-01 8.95877020e-01] [8.09649778e-01 1.36338047e-01 3.95877020e-01] [1.36338047e-01 8.09649778e-01 6.04122980e-01] [8.63661953e-01 1.90350222e-01 1.04122980e-01] [3.09649778e-01 3.63661953e-01 8.54122980e-01] [6.90350222e-01 6.36338047e-01 3.54122980e-01] [4.21806971e-01 4.21806971e-01 3.19868052e-32] [5.78193029e-01 5.78193029e-01 5.00000000e-01] [7.81930288e-02 9.21806971e-01 7.50000000e-01] [9.21806971e-01 7.81930288e-02 2.50000000e-01] [3.33693957e-01 1.23262542e-01 2.31357412e-01] [6.66306043e-01 8.76737458e-01 7.31357412e-01] [3.76737458e-01 8.33693957e-01 9.81357412e-01] [6.23262542e-01 1.66306043e-01 4.81357412e-01] [1.66306043e-01 6.23262542e-01 5.18642588e-01] [8.33693957e-01 3.76737458e-01 1.86425884e-02] [1.23262542e-01 3.33693957e-01 7.68642588e-01] [8.76737458e-01 6.66306043e-01 2.68642588e-01]] cellpar = Cell([[7.632802655644365, -3.66393838083495e-36, 8.891940844850356e-41], [2.977792774790578e-36, 7.632802655644366, -8.037291094793741e-20], [2.5243054979050337e-39, -9.198075886077683e-20, 9.080065076599272]]) forces = [[ 1.72794562e-09 -6.08040278e-10 8.56365596e-10] [-1.72794562e-09 6.08040278e-10 8.56365596e-10] [ 6.08040278e-10 1.72794562e-09 8.56365596e-10] [-6.08040278e-10 -1.72794562e-09 8.56365596e-10] [-1.72794562e-09 -6.08040278e-10 -8.56365596e-10] [ 1.72794562e-09 6.08040278e-10 -8.56365596e-10] [-6.08040278e-10 1.72794562e-09 -8.56365596e-10] [ 6.08040278e-10 -1.72794562e-09 -8.56365596e-10] [-3.15717212e-09 -1.57980828e-09 -3.03459202e-09] [ 3.15717212e-09 1.57980828e-09 -3.03459202e-09] [ 1.57980828e-09 -3.15717212e-09 -3.03459202e-09] [-1.57980828e-09 3.15717212e-09 -3.03459202e-09] [ 3.15717212e-09 -1.57980828e-09 3.03459202e-09] [-3.15717212e-09 1.57980828e-09 3.03459202e-09] [-1.57980828e-09 -3.15717212e-09 3.03459202e-09] [ 1.57980828e-09 3.15717212e-09 3.03459202e-09] [ 6.91308365e-11 1.43629941e-09 -2.33546599e-09] [-6.91308365e-11 -1.43629941e-09 -2.33546599e-09] [-1.43629941e-09 6.91308365e-11 -2.33546599e-09] [ 1.43629941e-09 -6.91308365e-11 -2.33546599e-09] [-6.91308365e-11 1.43629941e-09 2.33546599e-09] [ 6.91308365e-11 -1.43629941e-09 2.33546599e-09] [ 1.43629941e-09 6.91308365e-11 2.33546599e-09] [-1.43629941e-09 -6.91308365e-11 2.33546599e-09] [ 2.55217601e-09 2.55217601e-09 -2.55312005e-29] [-2.55217601e-09 -2.55217601e-09 2.68742458e-29] [-2.55217601e-09 2.55217601e-09 -2.70281364e-29] [ 2.55217601e-09 -2.55217601e-09 2.68742458e-29] [-6.19837823e-09 2.00527324e-09 -4.60907180e-11] [ 6.19837823e-09 -2.00527324e-09 -4.60907180e-11] [-2.00527324e-09 -6.19837823e-09 -4.60907180e-11] [ 2.00527324e-09 6.19837823e-09 -4.60907180e-11] [ 6.19837823e-09 2.00527324e-09 4.60907180e-11] [-6.19837823e-09 -2.00527324e-09 4.60907180e-11] [ 2.00527324e-09 -6.19837823e-09 4.60907180e-11] [-2.00527324e-09 6.19837823e-09 4.60907180e-11]] stress = [ 1.03988514e-10 1.03988514e-10 6.03120616e-11 3.87934944e-28 -5.18103029e-51 2.82107973e-63] energy per atom = -6.686040082954866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0