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 12:13:43 -73.093144 0.862206 BFGS: 1 12:13:43 -73.334907 0.721181 BFGS: 2 12:13:43 -73.814699 0.241601 BFGS: 3 12:13:43 -73.843833 0.257271 BFGS: 4 12:13:43 -73.891998 0.174668 BFGS: 5 12:13:44 -73.908472 0.081457 BFGS: 6 12:13:44 -73.912873 0.065988 BFGS: 7 12:13:44 -73.914324 0.066585 BFGS: 8 12:13:44 -73.916220 0.065692 BFGS: 9 12:13:44 -73.917831 0.062739 BFGS: 10 12:13:44 -73.919079 0.059113 BFGS: 11 12:13:45 -73.920335 0.055747 BFGS: 12 12:13:45 -73.922339 0.054773 BFGS: 13 12:13:45 -73.925250 0.054293 BFGS: 14 12:13:45 -73.928201 0.047718 BFGS: 15 12:13:45 -73.930120 0.049695 BFGS: 16 12:13:45 -73.931395 0.051989 BFGS: 17 12:13:46 -73.932851 0.053646 BFGS: 18 12:13:46 -73.934461 0.053231 BFGS: 19 12:13:46 -73.935578 0.050302 BFGS: 20 12:13:46 -73.936076 0.047249 BFGS: 21 12:13:46 -73.936338 0.045342 BFGS: 22 12:13:47 -73.936585 0.044083 BFGS: 23 12:13:47 -73.936820 0.043725 BFGS: 24 12:13:47 -73.937032 0.044192 BFGS: 25 12:13:47 -73.937287 0.045083 BFGS: 26 12:13:47 -73.937715 0.046203 BFGS: 27 12:13:48 -73.938479 0.047083 BFGS: 28 12:13:48 -73.939809 0.051745 BFGS: 29 12:13:48 -73.941307 0.063786 BFGS: 30 12:13:49 -73.942969 0.070754 BFGS: 31 12:13:49 -73.944753 0.074692 BFGS: 32 12:13:49 -73.946616 0.076759 BFGS: 33 12:13:49 -73.948536 0.077430 BFGS: 34 12:13:50 -73.950494 0.077101 BFGS: 35 12:13:50 -73.952473 0.076012 BFGS: 36 12:13:50 -73.954460 0.074323 BFGS: 37 12:13:50 -73.956444 0.072153 BFGS: 38 12:13:51 -73.958415 0.069593 BFGS: 39 12:13:51 -73.960366 0.066715 BFGS: 40 12:13:51 -73.962296 0.066234 BFGS: 41 12:13:51 -73.964184 0.067587 BFGS: 42 12:13:52 -73.966035 0.068813 BFGS: 43 12:13:52 -73.967852 0.069904 BFGS: 44 12:13:52 -73.969636 0.070855 BFGS: 45 12:13:52 -73.971386 0.071658 BFGS: 46 12:13:52 -73.973103 0.072307 BFGS: 47 12:13:53 -73.974786 0.072793 BFGS: 48 12:13:53 -73.976432 0.073108 BFGS: 49 12:13:53 -73.978042 0.073241 BFGS: 50 12:13:53 -73.979614 0.073183 BFGS: 51 12:13:53 -73.981145 0.072922 BFGS: 52 12:13:54 -73.982636 0.072447 BFGS: 53 12:13:54 -73.984083 0.071743 BFGS: 54 12:13:54 -73.985485 0.070796 BFGS: 55 12:13:54 -73.986839 0.069588 BFGS: 56 12:13:55 -73.988145 0.068100 BFGS: 57 12:13:55 -73.989399 0.066374 BFGS: 58 12:13:55 -73.990579 0.064547 BFGS: 59 12:13:55 -73.991701 0.062504 BFGS: 60 12:13:55 -73.992770 0.060187 BFGS: 61 12:13:56 -73.993786 0.057547 BFGS: 62 12:13:56 -73.994751 0.054540 BFGS: 63 12:13:56 -73.995663 0.051109 BFGS: 64 12:13:56 -73.996521 0.047188 BFGS: 65 12:13:56 -73.997326 0.042688 BFGS: 66 12:13:57 -73.998077 0.040752 BFGS: 67 12:13:57 -73.998781 0.041059 BFGS: 68 12:13:57 -73.999452 0.041460 BFGS: 69 12:13:57 -74.000118 0.041983 BFGS: 70 12:13:57 -74.000570 0.042200 BFGS: 71 12:13:57 -74.001304 0.042476 BFGS: 72 12:13:58 -74.001678 0.042545 BFGS: 73 12:13:58 -74.001983 0.042425 BFGS: 74 12:13:58 -74.002329 0.042006 BFGS: 75 12:13:58 -74.002872 0.041088 BFGS: 76 12:13:58 -74.004035 0.038773 BFGS: 77 12:13:58 -74.005816 0.034597 BFGS: 78 12:13:59 -74.007331 0.030158 BFGS: 79 12:13:59 -74.008082 0.029616 BFGS: 80 12:13:59 -74.008676 0.032106 BFGS: 81 12:13:59 -74.009060 0.032604 BFGS: 82 12:13:59 -74.009782 0.032548 BFGS: 83 12:13:59 -74.010666 0.031818 BFGS: 84 12:14:00 -74.012099 0.038766 BFGS: 85 12:14:00 -74.014184 0.043373 BFGS: 86 12:14:00 -74.016389 0.039528 BFGS: 87 12:14:00 -74.017614 0.034594 BFGS: 88 12:14:00 -74.018560 0.029618 BFGS: 89 12:14:01 -74.019330 0.024710 BFGS: 90 12:14:01 -74.019955 0.019847 BFGS: 91 12:14:01 -74.020441 0.014993 BFGS: 92 12:14:01 -74.020793 0.010117 BFGS: 93 12:14:01 -74.021007 0.005193 BFGS: 94 12:14:02 -74.021089 0.000352 BFGS: 95 12:14:02 -74.021091 0.000264 BFGS: 96 12:14:02 -74.021091 0.000112 BFGS: 97 12:14:02 -74.021091 0.000019 BFGS: 98 12:14:02 -74.021091 0.000004 BFGS: 99 12:14:02 -74.021091 0.000002 BFGS: 100 12:14:03 -74.021091 0.000000 BFGS: 101 12:14:03 -74.021091 0.000000 BFGS: 102 12:14:03 -74.021091 0.000000 BFGS: 103 12:14:03 -74.021091 0.000000 Minimization converged after 103 steps. Maximum force component: 1.3916256645304957e-09 eV/Angstrom Maximum stress component: 2.7692412821838884e-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 7.57704008e-34 3.59030872e-35] [2.62704239e-01 7.57792717e-34 0.00000000e+00] [1.00000000e+00 2.62704239e-01 3.43209054e-34] [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([[9.278672661128098, 1.102245829680585e-36, 1.484896474973888e-38], [1.0690874314378027e-36, 9.278672661128107, 8.918487421711447e-18], [-2.7353058342113015e-37, 8.20788823092252e-18, 7.856150320432984]]) forces = [[-4.19268085e-10 -2.28736941e-31 -8.90826183e-49] [ 4.19268085e-10 1.24197011e-31 7.90344348e-49] [-5.71842353e-32 4.19268085e-10 4.02992678e-28] [-1.14368471e-31 -4.19268085e-10 -4.02992678e-28] [-4.19268085e-10 -4.98063155e-47 -6.70968493e-49] [ 4.19268085e-10 1.14368471e-31 7.80897338e-49] [-8.57763529e-32 4.19268085e-10 4.02992678e-28] [-4.83080131e-47 -4.19268085e-10 -4.02992678e-28] [ 3.69945986e-10 3.69945986e-10 -9.11176527e-10] [-3.69945986e-10 -3.69945986e-10 -9.11176527e-10] [ 3.69945986e-10 -3.69945986e-10 9.11176527e-10] [-3.69945986e-10 3.69945986e-10 9.11176527e-10] [ 3.69945986e-10 3.69945986e-10 -9.11176527e-10] [-3.69945986e-10 -3.69945986e-10 -9.11176527e-10] [ 3.69945986e-10 -3.69945986e-10 9.11176527e-10] [-3.69945986e-10 3.69945986e-10 9.11176527e-10] [-9.66902329e-10 -1.28614460e-09 2.49114434e-10] [ 9.66902329e-10 1.28614460e-09 2.49114434e-10] [-1.28614460e-09 9.66902329e-10 -2.49114434e-10] [ 1.28614460e-09 -9.66902329e-10 -2.49114434e-10] [ 9.66902329e-10 -1.28614460e-09 -2.49114434e-10] [-9.66902329e-10 1.28614460e-09 -2.49114434e-10] [ 1.28614460e-09 9.66902329e-10 2.49114434e-10] [-1.28614460e-09 -9.66902329e-10 2.49114434e-10] [-9.66902329e-10 -1.28614460e-09 2.49114434e-10] [ 9.66902329e-10 1.28614460e-09 2.49114434e-10] [-1.28614460e-09 9.66902329e-10 -2.49114434e-10] [ 1.28614460e-09 -9.66902329e-10 -2.49114434e-10] [ 9.66902329e-10 -1.28614460e-09 -2.49114434e-10] [-9.66902329e-10 1.28614460e-09 -2.49114434e-10] [ 1.28614460e-09 9.66902329e-10 2.49114434e-10] [-1.28614460e-09 -9.66902329e-10 2.49114434e-10] [ 1.39162566e-09 7.22645597e-10 5.18940457e-11] [-1.39162566e-09 -7.22645597e-10 5.18940457e-11] [ 7.22645597e-10 -1.39162566e-09 -5.18940457e-11] [-7.22645597e-10 1.39162566e-09 -5.18940457e-11] [-1.39162566e-09 7.22645597e-10 -5.18940457e-11] [ 1.39162566e-09 -7.22645597e-10 -5.18940457e-11] [-7.22645597e-10 -1.39162566e-09 5.18940457e-11] [ 7.22645597e-10 1.39162566e-09 5.18940457e-11] [ 1.39162566e-09 7.22645597e-10 5.18940457e-11] [-1.39162566e-09 -7.22645597e-10 5.18940457e-11] [ 7.22645597e-10 -1.39162566e-09 -5.18940457e-11] [-7.22645597e-10 1.39162566e-09 -5.18940457e-11] [-1.39162566e-09 7.22645597e-10 -5.18940457e-11] [ 1.39162566e-09 -7.22645597e-10 -5.18940457e-11] [-7.22645597e-10 -1.39162566e-09 5.18940457e-11] [ 7.22645597e-10 1.39162566e-09 5.18940457e-11]] stress = [-2.76924128e-11 -2.76924128e-11 -1.05598619e-11 1.00068859e-27 2.11365857e-35 -6.76599227e-52] 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