element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 16:13:28 -73.093144 0.862206 BFGS: 1 16:13:28 -73.334907 0.721181 BFGS: 2 16:13:28 -73.814699 0.241601 BFGS: 3 16:13:28 -73.843833 0.257271 BFGS: 4 16:13:28 -73.891998 0.174668 BFGS: 5 16:13:28 -73.908472 0.081457 BFGS: 6 16:13:28 -73.912873 0.065988 BFGS: 7 16:13:29 -73.914324 0.066585 BFGS: 8 16:13:29 -73.916220 0.065692 BFGS: 9 16:13:29 -73.917831 0.062739 BFGS: 10 16:13:29 -73.919079 0.059113 BFGS: 11 16:13:29 -73.920335 0.055747 BFGS: 12 16:13:29 -73.922339 0.054773 BFGS: 13 16:13:29 -73.925250 0.054293 BFGS: 14 16:13:29 -73.928201 0.047718 BFGS: 15 16:13:29 -73.930120 0.049695 BFGS: 16 16:13:29 -73.931395 0.051989 BFGS: 17 16:13:29 -73.932851 0.053646 BFGS: 18 16:13:29 -73.934461 0.053231 BFGS: 19 16:13:29 -73.935578 0.050302 BFGS: 20 16:13:29 -73.936076 0.047249 BFGS: 21 16:13:29 -73.936338 0.045342 BFGS: 22 16:13:29 -73.936585 0.044083 BFGS: 23 16:13:29 -73.936820 0.043725 BFGS: 24 16:13:29 -73.937032 0.044192 BFGS: 25 16:13:29 -73.937287 0.045083 BFGS: 26 16:13:29 -73.937715 0.046203 BFGS: 27 16:13:29 -73.938479 0.047083 BFGS: 28 16:13:29 -73.939809 0.051745 BFGS: 29 16:13:29 -73.941307 0.063786 BFGS: 30 16:13:29 -73.942969 0.070754 BFGS: 31 16:13:29 -73.944753 0.074692 BFGS: 32 16:13:29 -73.946616 0.076759 BFGS: 33 16:13:31 -73.948536 0.077430 BFGS: 34 16:13:31 -73.950494 0.077101 BFGS: 35 16:13:32 -73.952473 0.076012 BFGS: 36 16:13:32 -73.954460 0.074323 BFGS: 37 16:13:32 -73.956444 0.072153 BFGS: 38 16:13:32 -73.958415 0.069593 BFGS: 39 16:13:33 -73.960366 0.066715 BFGS: 40 16:13:33 -73.962296 0.066234 BFGS: 41 16:13:33 -73.964184 0.067587 BFGS: 42 16:13:33 -73.966035 0.068813 BFGS: 43 16:13:34 -73.967852 0.069904 BFGS: 44 16:13:34 -73.969636 0.070855 BFGS: 45 16:13:34 -73.971386 0.071658 BFGS: 46 16:13:34 -73.973103 0.072307 BFGS: 47 16:13:34 -73.974786 0.072793 BFGS: 48 16:13:35 -73.976432 0.073108 BFGS: 49 16:13:35 -73.978042 0.073241 BFGS: 50 16:13:35 -73.979614 0.073183 BFGS: 51 16:13:35 -73.981145 0.072922 BFGS: 52 16:13:35 -73.982636 0.072447 BFGS: 53 16:13:35 -73.984083 0.071743 BFGS: 54 16:13:35 -73.985485 0.070796 BFGS: 55 16:13:35 -73.986839 0.069588 BFGS: 56 16:13:35 -73.988145 0.068100 BFGS: 57 16:13:35 -73.989399 0.066374 BFGS: 58 16:13:35 -73.990579 0.064547 BFGS: 59 16:13:35 -73.991701 0.062504 BFGS: 60 16:13:35 -73.992770 0.060187 BFGS: 61 16:13:35 -73.993786 0.057547 BFGS: 62 16:13:35 -73.994751 0.054540 BFGS: 63 16:13:35 -73.995663 0.051109 BFGS: 64 16:13:35 -73.996521 0.047188 BFGS: 65 16:13:35 -73.997326 0.042688 BFGS: 66 16:13:35 -73.998077 0.040752 BFGS: 67 16:13:36 -73.998781 0.041059 BFGS: 68 16:13:36 -73.999452 0.041460 BFGS: 69 16:13:36 -74.000118 0.041983 BFGS: 70 16:13:36 -74.000570 0.042200 BFGS: 71 16:13:36 -74.001304 0.042476 BFGS: 72 16:13:36 -74.001678 0.042545 BFGS: 73 16:13:36 -74.001983 0.042425 BFGS: 74 16:13:36 -74.002329 0.042006 BFGS: 75 16:13:36 -74.002872 0.041088 BFGS: 76 16:13:36 -74.004035 0.038773 BFGS: 77 16:13:37 -74.005816 0.034597 BFGS: 78 16:13:37 -74.007331 0.030158 BFGS: 79 16:13:37 -74.008082 0.029616 BFGS: 80 16:13:37 -74.008676 0.032106 BFGS: 81 16:13:37 -74.009060 0.032604 BFGS: 82 16:13:37 -74.009782 0.032548 BFGS: 83 16:13:37 -74.010666 0.031818 BFGS: 84 16:13:37 -74.012099 0.038766 BFGS: 85 16:13:37 -74.014184 0.043373 BFGS: 86 16:13:37 -74.016389 0.039528 BFGS: 87 16:13:38 -74.017614 0.034594 BFGS: 88 16:13:38 -74.018560 0.029618 BFGS: 89 16:13:38 -74.019330 0.024710 BFGS: 90 16:13:38 -74.019955 0.019847 BFGS: 91 16:13:38 -74.020441 0.014993 BFGS: 92 16:13:38 -74.020793 0.010117 BFGS: 93 16:13:38 -74.021007 0.005193 BFGS: 94 16:13:38 -74.021089 0.000352 BFGS: 95 16:13:38 -74.021091 0.000264 BFGS: 96 16:13:38 -74.021091 0.000112 BFGS: 97 16:13:38 -74.021091 0.000019 BFGS: 98 16:13:39 -74.021091 0.000004 BFGS: 99 16:13:39 -74.021091 0.000002 BFGS: 100 16:13:39 -74.021091 0.000000 BFGS: 101 16:13:39 -74.021091 0.000000 BFGS: 102 16:13:39 -74.021091 0.000000 BFGS: 103 16:13:39 -74.021091 0.000000 Minimization converged after 103 steps. Maximum force component: 1.3916159047593776e-09 eV/Angstrom Maximum stress component: 2.7692761912929455e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.37295761e-01 3.07505797e-33 2.28075078e-33] [2.62704239e-01 3.07205455e-33 1.01551680e-32] [1.00000000e+00 2.62704239e-01 0.00000000e+00] [1.00000000e+00 7.37295761e-01 0.00000000e+00] [2.37295761e-01 5.00000000e-01 5.00000000e-01] [7.62704239e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.62704239e-01 5.00000000e-01] [5.00000000e-01 2.37295761e-01 5.00000000e-01] [3.42702623e-01 3.42702623e-01 2.55602375e-01] [6.57297377e-01 6.57297377e-01 2.55602375e-01] [3.42702623e-01 6.57297377e-01 7.44397625e-01] [6.57297377e-01 3.42702623e-01 7.44397625e-01] [8.42702623e-01 8.42702623e-01 7.55602375e-01] [1.57297377e-01 1.57297377e-01 7.55602375e-01] [8.42702623e-01 1.57297377e-01 2.44397625e-01] [1.57297377e-01 8.42702623e-01 2.44397625e-01] [5.67970860e-01 8.31664234e-01 8.08594502e-01] [4.32029140e-01 1.68335766e-01 8.08594502e-01] [8.31664234e-01 4.32029140e-01 1.91405498e-01] [1.68335766e-01 5.67970860e-01 1.91405498e-01] [4.32029140e-01 8.31664234e-01 1.91405498e-01] [5.67970860e-01 1.68335766e-01 1.91405498e-01] [1.68335766e-01 4.32029140e-01 8.08594502e-01] [8.31664234e-01 5.67970860e-01 8.08594502e-01] [6.79708597e-02 3.31664234e-01 3.08594502e-01] [9.32029140e-01 6.68335766e-01 3.08594502e-01] [3.31664234e-01 9.32029140e-01 6.91405498e-01] [6.68335766e-01 6.79708597e-02 6.91405498e-01] [9.32029140e-01 3.31664234e-01 6.91405498e-01] [6.79708597e-02 6.68335766e-01 6.91405498e-01] [6.68335766e-01 9.32029140e-01 3.08594502e-01] [3.31664234e-01 6.79708597e-02 3.08594502e-01] [4.35029612e-01 7.93964602e-01 6.86745444e-01] [5.64970388e-01 2.06035398e-01 6.86745444e-01] [7.93964602e-01 5.64970388e-01 3.13254556e-01] [2.06035398e-01 4.35029612e-01 3.13254556e-01] [5.64970388e-01 7.93964602e-01 3.13254556e-01] [4.35029612e-01 2.06035398e-01 3.13254556e-01] [2.06035398e-01 5.64970388e-01 6.86745444e-01] [7.93964602e-01 4.35029612e-01 6.86745444e-01] [9.35029612e-01 2.93964602e-01 1.86745444e-01] [6.49703875e-02 7.06035398e-01 1.86745444e-01] [2.93964602e-01 6.49703875e-02 8.13254556e-01] [7.06035398e-01 9.35029612e-01 8.13254556e-01] [6.49703875e-02 2.93964602e-01 8.13254556e-01] [9.35029612e-01 7.06035398e-01 8.13254556e-01] [7.06035398e-01 6.49703875e-02 1.86745444e-01] [2.93964602e-01 9.35029612e-01 1.86745444e-01]] cellpar = Cell([[9.2786726611281, 8.95321240868142e-37, 1.484896474973864e-38], [-1.5186135575498283e-36, 9.278672661128095, -5.598986834969388e-18], [-2.7353058342113036e-37, -4.789177832811288e-18, 7.856150320432986]]) forces = [[-4.19262870e-10 2.85921176e-32 -6.88213357e-49] [ 4.19262870e-10 4.04556736e-47 6.70960147e-49] [ 3.43105412e-31 4.19262870e-10 -2.52993868e-28] [ 6.86195430e-47 -4.19262870e-10 2.52993868e-28] [-4.19262870e-10 -4.04556736e-47 -6.70960147e-49] [ 4.19262870e-10 4.05737360e-47 -1.93669058e-31] [-1.71552706e-31 4.19262870e-10 -2.52800199e-28] [ 5.71842353e-32 -4.19262870e-10 2.52993868e-28] [ 3.69946635e-10 3.69946635e-10 -9.11170961e-10] [-3.69946635e-10 -3.69946635e-10 -9.11170961e-10] [ 3.69946635e-10 -3.69946635e-10 9.11170961e-10] [-3.69946635e-10 3.69946635e-10 9.11170961e-10] [ 3.69946635e-10 3.69946635e-10 -9.11170961e-10] [-3.69946635e-10 -3.69946635e-10 -9.11170961e-10] [ 3.69946635e-10 -3.69946635e-10 9.11170961e-10] [-3.69946635e-10 3.69946635e-10 9.11170961e-10] [-9.66895730e-10 -1.28614522e-09 2.49112685e-10] [ 9.66895730e-10 1.28614522e-09 2.49112685e-10] [-1.28614522e-09 9.66895730e-10 -2.49112685e-10] [ 1.28614522e-09 -9.66895730e-10 -2.49112685e-10] [ 9.66895730e-10 -1.28614522e-09 -2.49112685e-10] [-9.66895730e-10 1.28614522e-09 -2.49112685e-10] [ 1.28614522e-09 9.66895730e-10 2.49112685e-10] [-1.28614522e-09 -9.66895730e-10 2.49112685e-10] [-9.66895730e-10 -1.28614522e-09 2.49112685e-10] [ 9.66895730e-10 1.28614522e-09 2.49112685e-10] [-1.28614522e-09 9.66895730e-10 -2.49112685e-10] [ 1.28614522e-09 -9.66895730e-10 -2.49112685e-10] [ 9.66895730e-10 -1.28614522e-09 -2.49112685e-10] [-9.66895730e-10 1.28614522e-09 -2.49112685e-10] [ 1.28614522e-09 9.66895730e-10 2.49112685e-10] [-1.28614522e-09 -9.66895730e-10 2.49112685e-10] [ 1.39161590e-09 7.22646377e-10 5.19020564e-11] [-1.39161590e-09 -7.22646377e-10 5.19020564e-11] [ 7.22646377e-10 -1.39161590e-09 -5.19020564e-11] [-7.22646377e-10 1.39161590e-09 -5.19020564e-11] [-1.39161590e-09 7.22646377e-10 -5.19020564e-11] [ 1.39161590e-09 -7.22646377e-10 -5.19020564e-11] [-7.22646377e-10 -1.39161590e-09 5.19020564e-11] [ 7.22646377e-10 1.39161590e-09 5.19020564e-11] [ 1.39161590e-09 7.22646377e-10 5.19020564e-11] [-1.39161590e-09 -7.22646377e-10 5.19020564e-11] [ 7.22646377e-10 -1.39161590e-09 -5.19020564e-11] [-7.22646377e-10 1.39161590e-09 -5.19020564e-11] [-1.39161590e-09 7.22646377e-10 -5.19020564e-11] [ 1.39161590e-09 -7.22646377e-10 -5.19020564e-11] [-7.22646377e-10 -1.39161590e-09 5.19020564e-11] [ 7.22646377e-10 1.39161590e-09 5.19020564e-11]] stress = [-2.76927619e-11 -2.76927619e-11 -1.05599887e-11 4.02831098e-27 -7.00612511e-49 4.39560391e-65] energy per atom = -1.5421060657235464 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0