element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP96_127_fg2jk2l_jkl Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'z6', 'x7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.7984', '0.63026003', '0.16806198', '0.90795021', '0.32807867', '0.041251275', '0.05065978', '0.10763239', '0.13391908', '0.048411919', '0.81710761', '0.35129893', '0.92795455', '0.15654161', '0.34076129', '0.038025294', '0.22993528', '0.18973006', '0.068698922', '0.36363369', '0.2924101', '0.081429204', '0.35773201'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.16806198] [0.90795021 0.40795021 0. ] [0.32807867 0.04125127 0.5 ] [0.05065978 0.10763239 0.5 ] [0.81710761 0.31710761 0.35129893] [0.34076129 0.03802529 0.22993528] [0.18973006 0.06869892 0.36363369] [0.13391908 0.04841192 0.5 ] [0.92795455 0.42795455 0.15654161] [0.2924101 0.0814292 0.35773201]] spacegroup = 127 cell = [[15.7984, 0, 0], [0, 15.7984, 0], [0, 0, 9.9571]] ========================================= Step Time Energy fmax BFGS: 0 15:22:32 -711.621784 3.558798 BFGS: 1 15:22:32 -716.564321 1.526660 BFGS: 2 15:22:32 -717.439311 0.311062 BFGS: 3 15:22:32 -717.464467 0.150599 BFGS: 4 15:22:32 -717.471980 0.103506 BFGS: 5 15:22:32 -717.476447 0.104982 BFGS: 6 15:22:32 -717.479732 0.107597 BFGS: 7 15:22:32 -717.482499 0.111130 BFGS: 8 15:22:32 -717.486336 0.116035 BFGS: 9 15:22:32 -717.490637 0.121384 BFGS: 10 15:22:32 -717.494927 0.125261 BFGS: 11 15:22:32 -717.499370 0.127490 BFGS: 12 15:22:32 -717.505127 0.128432 BFGS: 13 15:22:32 -717.512189 0.128183 BFGS: 14 15:22:32 -717.518198 0.126338 BFGS: 15 15:22:32 -717.521416 0.123620 BFGS: 16 15:22:32 -717.523164 0.120600 BFGS: 17 15:22:32 -717.525020 0.115959 BFGS: 18 15:22:32 -717.527215 0.108789 BFGS: 19 15:22:32 -717.529066 0.101619 BFGS: 20 15:22:33 -717.530430 0.096754 BFGS: 21 15:22:33 -717.531971 0.092696 BFGS: 22 15:22:33 -717.534684 0.086613 BFGS: 23 15:22:33 -717.538002 0.083868 BFGS: 24 15:22:33 -717.541383 0.073563 BFGS: 25 15:22:33 -717.544514 0.065194 BFGS: 26 15:22:33 -717.546982 0.056652 BFGS: 27 15:22:33 -717.548491 0.047271 BFGS: 28 15:22:33 -717.549368 0.043331 BFGS: 29 15:22:33 -717.551343 0.045393 BFGS: 30 15:22:33 -717.552931 0.045571 BFGS: 31 15:22:33 -717.554387 0.046435 BFGS: 32 15:22:33 -717.555448 0.042894 BFGS: 33 15:22:33 -717.556554 0.045358 BFGS: 34 15:22:33 -717.557681 0.042668 BFGS: 35 15:22:33 -717.558565 0.034374 BFGS: 36 15:22:33 -717.559001 0.031983 BFGS: 37 15:22:33 -717.559198 0.030593 BFGS: 38 15:22:34 -717.559355 0.029396 BFGS: 39 15:22:34 -717.559567 0.027787 BFGS: 40 15:22:34 -717.559873 0.025585 BFGS: 41 15:22:34 -717.560303 0.032101 BFGS: 42 15:22:34 -717.560784 0.035060 BFGS: 43 15:22:34 -717.561142 0.027091 BFGS: 44 15:22:34 -717.561316 0.017430 BFGS: 45 15:22:34 -717.561419 0.019555 BFGS: 46 15:22:34 -717.561564 0.025238 BFGS: 47 15:22:34 -717.561854 0.031537 BFGS: 48 15:22:34 -717.562375 0.035643 BFGS: 49 15:22:34 -717.563039 0.031021 BFGS: 50 15:22:34 -717.563485 0.016874 BFGS: 51 15:22:34 -717.563612 0.005970 BFGS: 52 15:22:34 -717.563628 0.001699 BFGS: 53 15:22:34 -717.563630 0.000859 BFGS: 54 15:22:34 -717.563630 0.000250 BFGS: 55 15:22:34 -717.563630 0.000041 BFGS: 56 15:22:34 -717.563630 0.000014 BFGS: 57 15:22:34 -717.563630 0.000006 BFGS: 58 15:22:34 -717.563630 0.000001 BFGS: 59 15:22:34 -717.563630 0.000000 BFGS: 60 15:22:34 -717.563630 0.000000 BFGS: 61 15:22:34 -717.563630 0.000000 BFGS: 62 15:22:34 -717.563630 0.000000 BFGS: 63 15:22:34 -717.563630 0.000000 BFGS: 64 15:22:34 -717.563630 0.000000 BFGS: 65 15:22:34 -717.563630 0.000000 BFGS: 66 15:22:34 -717.563630 0.000000 Minimization converged after 66 steps. Maximum force component: 7.554681540067333e-09 eV/Angstrom Maximum stress component: 2.838148511885299e-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 = [[0.00000000e+00 5.00000000e-01 1.74105871e-01] [5.00000000e-01 1.00000000e+00 1.74105871e-01] [5.00000000e-01 1.00000000e+00 8.25894129e-01] [2.66754933e-33 5.00000000e-01 8.25894129e-01] [9.11073335e-01 4.11073335e-01 0.00000000e+00] [8.89266652e-02 5.88926665e-01 0.00000000e+00] [5.88926665e-01 9.11073335e-01 2.34323809e-34] [4.11073335e-01 8.89266652e-02 3.66130951e-35] [3.21754351e-01 4.75853648e-02 5.00000000e-01] [6.78245649e-01 9.52414635e-01 5.00000000e-01] [9.52414635e-01 3.21754351e-01 5.00000000e-01] [4.75853648e-02 6.78245649e-01 5.00000000e-01] [1.78245649e-01 5.47585365e-01 5.00000000e-01] [8.21754351e-01 4.52414635e-01 5.00000000e-01] [5.47585365e-01 8.21754351e-01 5.00000000e-01] [4.52414635e-01 1.78245649e-01 5.00000000e-01] [4.79597777e-02 1.07481121e-01 5.00000000e-01] [9.52040222e-01 8.92518879e-01 5.00000000e-01] [8.92518879e-01 4.79597777e-02 5.00000000e-01] [1.07481121e-01 9.52040222e-01 5.00000000e-01] [4.52040222e-01 6.07481121e-01 5.00000000e-01] [5.47959778e-01 3.92518879e-01 5.00000000e-01] [6.07481121e-01 5.47959778e-01 5.00000000e-01] [3.92518879e-01 4.52040222e-01 5.00000000e-01] [8.18941204e-01 3.18941204e-01 3.48453939e-01] [1.81058796e-01 6.81058796e-01 3.48453939e-01] [6.81058796e-01 8.18941204e-01 3.48453939e-01] [3.18941204e-01 1.81058796e-01 3.48453939e-01] [6.81058796e-01 8.18941204e-01 6.51546061e-01] [3.18941204e-01 1.81058796e-01 6.51546061e-01] [8.18941204e-01 3.18941204e-01 6.51546061e-01] [1.81058796e-01 6.81058796e-01 6.51546061e-01] [3.41731553e-01 4.18599356e-02 2.31826435e-01] [6.58268447e-01 9.58140064e-01 2.31826435e-01] [9.58140064e-01 3.41731553e-01 2.31826435e-01] [4.18599356e-02 6.58268447e-01 2.31826435e-01] [1.58268447e-01 5.41859936e-01 7.68173565e-01] [8.41731553e-01 4.58140064e-01 7.68173565e-01] [5.41859936e-01 8.41731553e-01 7.68173565e-01] [4.58140064e-01 1.58268447e-01 7.68173565e-01] [6.58268447e-01 9.58140064e-01 7.68173565e-01] [3.41731553e-01 4.18599356e-02 7.68173565e-01] [4.18599356e-02 6.58268447e-01 7.68173565e-01] [9.58140064e-01 3.41731553e-01 7.68173565e-01] [8.41731553e-01 4.58140064e-01 2.31826435e-01] [1.58268447e-01 5.41859936e-01 2.31826435e-01] [4.58140064e-01 1.58268447e-01 2.31826435e-01] [5.41859936e-01 8.41731553e-01 2.31826435e-01] [1.89599933e-01 7.12735365e-02 3.67439834e-01] [8.10400067e-01 9.28726463e-01 3.67439834e-01] [9.28726463e-01 1.89599933e-01 3.67439834e-01] [7.12735365e-02 8.10400067e-01 3.67439834e-01] [3.10400067e-01 5.71273537e-01 6.32560166e-01] [6.89599933e-01 4.28726463e-01 6.32560166e-01] [5.71273537e-01 6.89599933e-01 6.32560166e-01] [4.28726463e-01 3.10400067e-01 6.32560166e-01] [8.10400067e-01 9.28726463e-01 6.32560166e-01] [1.89599933e-01 7.12735365e-02 6.32560166e-01] [7.12735365e-02 8.10400067e-01 6.32560166e-01] [9.28726463e-01 1.89599933e-01 6.32560166e-01] [6.89599933e-01 4.28726463e-01 3.67439834e-01] [3.10400067e-01 5.71273537e-01 3.67439834e-01] [4.28726463e-01 3.10400067e-01 3.67439834e-01] [5.71273537e-01 6.89599933e-01 3.67439834e-01] [1.31620212e-01 5.06631753e-02 5.00000000e-01] [8.68379788e-01 9.49336825e-01 5.00000000e-01] [9.49336825e-01 1.31620212e-01 5.00000000e-01] [5.06631753e-02 8.68379788e-01 5.00000000e-01] [3.68379788e-01 5.50663175e-01 5.00000000e-01] [6.31620212e-01 4.49336825e-01 5.00000000e-01] [5.50663175e-01 6.31620212e-01 5.00000000e-01] [4.49336825e-01 3.68379788e-01 5.00000000e-01] [9.28692042e-01 4.28692042e-01 1.57155875e-01] [7.13079580e-02 5.71307958e-01 1.57155875e-01] [5.71307958e-01 9.28692042e-01 1.57155875e-01] [4.28692042e-01 7.13079580e-02 1.57155875e-01] [5.71307958e-01 9.28692042e-01 8.42844125e-01] [4.28692042e-01 7.13079580e-02 8.42844125e-01] [9.28692042e-01 4.28692042e-01 8.42844125e-01] [7.13079580e-02 5.71307958e-01 8.42844125e-01] [2.89757500e-01 8.28750333e-02 3.54422166e-01] [7.10242500e-01 9.17124967e-01 3.54422166e-01] [9.17124967e-01 2.89757500e-01 3.54422166e-01] [8.28750333e-02 7.10242500e-01 3.54422166e-01] [2.10242500e-01 5.82875033e-01 6.45577834e-01] [7.89757500e-01 4.17124967e-01 6.45577834e-01] [5.82875033e-01 7.89757500e-01 6.45577834e-01] [4.17124967e-01 2.10242500e-01 6.45577834e-01] [7.10242500e-01 9.17124967e-01 6.45577834e-01] [2.89757500e-01 8.28750333e-02 6.45577834e-01] [8.28750333e-02 7.10242500e-01 6.45577834e-01] [9.17124967e-01 2.89757500e-01 6.45577834e-01] [7.89757500e-01 4.17124967e-01 3.54422166e-01] [2.10242500e-01 5.82875033e-01 3.54422166e-01] [4.17124967e-01 2.10242500e-01 3.54422166e-01] [5.82875033e-01 7.89757500e-01 3.54422166e-01]] cellpar = Cell([[15.813568410766983, -8.828857832500173e-36, -2.144657919063901e-31], [1.0760839604294206e-35, 15.813568410766983, 1.777000375291157e-18], [-9.306166236491377e-33, 1.085599407700611e-18, 9.862915527146436]]) forces = [[ 3.33894986e-43 -3.89501101e-29 -3.53870537e-10] [ 3.33894986e-43 -3.89501101e-29 -3.53870537e-10] [-3.33894986e-43 3.89501101e-29 3.53870537e-10] [-3.33894986e-43 3.89501101e-29 3.53870537e-10] [ 6.67019454e-10 6.67019454e-10 7.30091113e-29] [-6.67019454e-10 -6.67019454e-10 -7.49542285e-29] [-6.67019454e-10 6.67019454e-10 7.59267870e-29] [ 6.67019454e-10 -6.67019454e-10 -7.49542285e-29] [-1.46700007e-09 -3.36211196e-09 -3.77806834e-28] [ 1.46700007e-09 3.36211196e-09 3.77806834e-28] [ 3.36211196e-09 -1.46700007e-09 -1.64849552e-28] [-3.36211196e-09 1.46700007e-09 1.63876994e-28] [ 1.46700007e-09 -3.36211196e-09 -3.77806834e-28] [-1.46700007e-09 3.36211196e-09 3.77806834e-28] [-3.36211196e-09 -1.46700007e-09 -1.63876994e-28] [ 3.36211196e-09 1.46700007e-09 1.64849552e-28] [ 7.55468154e-09 3.36818210e-09 3.78496545e-28] [-7.55468154e-09 -3.36818210e-09 -3.78488947e-28] [-3.36818210e-09 7.55468154e-09 8.49002133e-28] [ 3.36818210e-09 -7.55468154e-09 -8.48994535e-28] [-7.55468154e-09 3.36818210e-09 3.78458554e-28] [ 7.55468154e-09 -3.36818210e-09 -3.78458554e-28] [ 3.36818210e-09 7.55468154e-09 8.48994535e-28] [-3.36818210e-09 -7.55468154e-09 -8.48994535e-28] [-3.97007726e-10 -3.97007726e-10 -3.38132826e-09] [ 3.97007726e-10 3.97007726e-10 -3.38132826e-09] [ 3.97007726e-10 -3.97007726e-10 -3.38132826e-09] [-3.97007726e-10 3.97007726e-10 -3.38132826e-09] [ 3.97007726e-10 -3.97007726e-10 3.38132826e-09] [-3.97007726e-10 3.97007726e-10 3.38132826e-09] [-3.97007726e-10 -3.97007726e-10 3.38132826e-09] [ 3.97007726e-10 3.97007726e-10 3.38132826e-09] [ 6.96985568e-11 7.95839590e-10 2.63772034e-12] [-6.96985568e-11 -7.95839590e-10 2.63772034e-12] [-7.95839590e-10 6.96985568e-11 2.63772034e-12] [ 7.95839590e-10 -6.96985568e-11 2.63772034e-12] [-6.96985568e-11 7.95839590e-10 -2.63772034e-12] [ 6.96985568e-11 -7.95839590e-10 -2.63772034e-12] [ 7.95839590e-10 6.96985568e-11 -2.63772034e-12] [-7.95839590e-10 -6.96985568e-11 -2.63772034e-12] [-6.96985568e-11 -7.95839590e-10 -2.63772034e-12] [ 6.96985568e-11 7.95839590e-10 -2.63772034e-12] [ 7.95839590e-10 -6.96985568e-11 -2.63772034e-12] [-7.95839590e-10 6.96985568e-11 -2.63772034e-12] [ 6.96985568e-11 -7.95839590e-10 2.63772034e-12] [-6.96985568e-11 7.95839590e-10 2.63772034e-12] [-7.95839590e-10 -6.96985568e-11 2.63772034e-12] [ 7.95839590e-10 6.96985568e-11 2.63772034e-12] [-5.07268499e-10 4.74410746e-09 2.83749236e-09] [ 5.07268499e-10 -4.74410746e-09 2.83749236e-09] [-4.74410746e-09 -5.07268499e-10 2.83749236e-09] [ 4.74410746e-09 5.07268499e-10 2.83749236e-09] [ 5.07268499e-10 4.74410746e-09 -2.83749236e-09] [-5.07268499e-10 -4.74410746e-09 -2.83749236e-09] [ 4.74410746e-09 -5.07268499e-10 -2.83749236e-09] [-4.74410746e-09 5.07268499e-10 -2.83749236e-09] [ 5.07268499e-10 -4.74410746e-09 -2.83749236e-09] [-5.07268499e-10 4.74410746e-09 -2.83749236e-09] [ 4.74410746e-09 5.07268499e-10 -2.83749236e-09] [-4.74410746e-09 -5.07268499e-10 -2.83749236e-09] [-5.07268499e-10 -4.74410746e-09 2.83749236e-09] [ 5.07268499e-10 4.74410746e-09 2.83749236e-09] [-4.74410746e-09 5.07268499e-10 2.83749236e-09] [ 4.74410746e-09 -5.07268499e-10 2.83749236e-09] [ 1.71444356e-09 -5.98184422e-09 -6.72191067e-28] [-1.71444356e-09 5.98184422e-09 6.71947928e-28] [ 5.98184422e-09 1.71444356e-09 1.92017001e-28] [-5.98184422e-09 -1.71444356e-09 -1.92776812e-28] [-1.71444356e-09 -5.98184422e-09 -6.71947928e-28] [ 1.71444356e-09 5.98184422e-09 6.71461648e-28] [-5.98184422e-09 1.71444356e-09 1.92666640e-28] [ 5.98184422e-09 -1.71444356e-09 -1.92168963e-28] [ 6.75117495e-10 6.75117495e-10 -1.34869204e-09] [-6.75117495e-10 -6.75117495e-10 -1.34869204e-09] [-6.75117495e-10 6.75117495e-10 -1.34869204e-09] [ 6.75117495e-10 -6.75117495e-10 -1.34869204e-09] [-6.75117495e-10 6.75117495e-10 1.34869204e-09] [ 6.75117495e-10 -6.75117495e-10 1.34869204e-09] [ 6.75117495e-10 6.75117495e-10 1.34869204e-09] [-6.75117495e-10 -6.75117495e-10 1.34869204e-09] [ 1.34202651e-09 1.41142660e-09 1.11304207e-09] [-1.34202651e-09 -1.41142660e-09 1.11304207e-09] [-1.41142660e-09 1.34202651e-09 1.11304207e-09] [ 1.41142660e-09 -1.34202651e-09 1.11304207e-09] [-1.34202651e-09 1.41142660e-09 -1.11304207e-09] [ 1.34202651e-09 -1.41142660e-09 -1.11304207e-09] [ 1.41142660e-09 1.34202651e-09 -1.11304207e-09] [-1.41142660e-09 -1.34202651e-09 -1.11304207e-09] [-1.34202651e-09 -1.41142660e-09 -1.11304207e-09] [ 1.34202651e-09 1.41142660e-09 -1.11304207e-09] [ 1.41142660e-09 -1.34202651e-09 -1.11304207e-09] [-1.41142660e-09 1.34202651e-09 -1.11304207e-09] [ 1.34202651e-09 -1.41142660e-09 1.11304207e-09] [-1.34202651e-09 1.41142660e-09 1.11304207e-09] [-1.41142660e-09 -1.34202651e-09 1.11304207e-09] [ 1.41142660e-09 1.34202651e-09 1.11304207e-09]] stress = [-2.83814851e-11 -2.83814851e-11 1.27128807e-11 2.15057852e-27 -2.37086333e-33 6.51200717e-50] energy per atom = -7.474621147622085 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0