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 18:08:10 -73.093144 0.8622 BFGS: 1 18:08:10 -73.334907 0.7212 BFGS: 2 18:08:10 -73.814699 0.2416 BFGS: 3 18:08:10 -73.843833 0.2573 BFGS: 4 18:08:10 -73.891998 0.1747 BFGS: 5 18:08:10 -73.908472 0.0815 BFGS: 6 18:08:10 -73.912873 0.0660 BFGS: 7 18:08:10 -73.914324 0.0666 BFGS: 8 18:08:10 -73.916220 0.0657 BFGS: 9 18:08:10 -73.917831 0.0627 BFGS: 10 18:08:10 -73.919079 0.0591 BFGS: 11 18:08:10 -73.920335 0.0557 BFGS: 12 18:08:10 -73.922339 0.0548 BFGS: 13 18:08:10 -73.925250 0.0543 BFGS: 14 18:08:10 -73.928201 0.0477 BFGS: 15 18:08:10 -73.930120 0.0497 BFGS: 16 18:08:10 -73.931395 0.0520 BFGS: 17 18:08:10 -73.932851 0.0536 BFGS: 18 18:08:10 -73.934461 0.0532 BFGS: 19 18:08:10 -73.935578 0.0503 BFGS: 20 18:08:10 -73.936076 0.0472 BFGS: 21 18:08:10 -73.936338 0.0453 BFGS: 22 18:08:10 -73.936585 0.0441 BFGS: 23 18:08:10 -73.936820 0.0437 BFGS: 24 18:08:10 -73.937032 0.0442 BFGS: 25 18:08:10 -73.937287 0.0451 BFGS: 26 18:08:10 -73.937715 0.0462 BFGS: 27 18:08:10 -73.938479 0.0471 BFGS: 28 18:08:10 -73.939809 0.0517 BFGS: 29 18:08:10 -73.941307 0.0638 BFGS: 30 18:08:10 -73.942969 0.0708 BFGS: 31 18:08:10 -73.944753 0.0747 BFGS: 32 18:08:10 -73.946616 0.0768 BFGS: 33 18:08:10 -73.948536 0.0774 BFGS: 34 18:08:10 -73.950494 0.0771 BFGS: 35 18:08:10 -73.952473 0.0760 BFGS: 36 18:08:10 -73.954460 0.0743 BFGS: 37 18:08:10 -73.956444 0.0722 BFGS: 38 18:08:10 -73.958415 0.0696 BFGS: 39 18:08:10 -73.960366 0.0667 BFGS: 40 18:08:10 -73.962296 0.0662 BFGS: 41 18:08:10 -73.964184 0.0676 BFGS: 42 18:08:10 -73.966035 0.0688 BFGS: 43 18:08:10 -73.967852 0.0699 BFGS: 44 18:08:10 -73.969636 0.0709 BFGS: 45 18:08:10 -73.971386 0.0717 BFGS: 46 18:08:10 -73.973103 0.0723 BFGS: 47 18:08:10 -73.974786 0.0728 BFGS: 48 18:08:10 -73.976432 0.0731 BFGS: 49 18:08:10 -73.978042 0.0732 BFGS: 50 18:08:10 -73.979614 0.0732 BFGS: 51 18:08:10 -73.981145 0.0729 BFGS: 52 18:08:10 -73.982636 0.0724 BFGS: 53 18:08:11 -73.984083 0.0717 BFGS: 54 18:08:11 -73.985485 0.0708 BFGS: 55 18:08:11 -73.986839 0.0696 BFGS: 56 18:08:11 -73.988145 0.0681 BFGS: 57 18:08:11 -73.989399 0.0664 BFGS: 58 18:08:11 -73.990579 0.0645 BFGS: 59 18:08:11 -73.991701 0.0625 BFGS: 60 18:08:11 -73.992770 0.0602 BFGS: 61 18:08:11 -73.993786 0.0575 BFGS: 62 18:08:11 -73.994751 0.0545 BFGS: 63 18:08:11 -73.995663 0.0511 BFGS: 64 18:08:11 -73.996521 0.0472 BFGS: 65 18:08:11 -73.997326 0.0427 BFGS: 66 18:08:11 -73.998077 0.0408 BFGS: 67 18:08:11 -73.998781 0.0411 BFGS: 68 18:08:11 -73.999452 0.0415 BFGS: 69 18:08:11 -74.000118 0.0420 BFGS: 70 18:08:11 -74.000570 0.0422 BFGS: 71 18:08:11 -74.001304 0.0425 BFGS: 72 18:08:11 -74.001678 0.0425 BFGS: 73 18:08:11 -74.001983 0.0424 BFGS: 74 18:08:11 -74.002329 0.0420 BFGS: 75 18:08:11 -74.002872 0.0411 BFGS: 76 18:08:11 -74.004035 0.0388 BFGS: 77 18:08:11 -74.005816 0.0346 BFGS: 78 18:08:11 -74.007331 0.0302 BFGS: 79 18:08:11 -74.008082 0.0296 BFGS: 80 18:08:11 -74.008676 0.0321 BFGS: 81 18:08:11 -74.009060 0.0326 BFGS: 82 18:08:11 -74.009782 0.0325 BFGS: 83 18:08:11 -74.010666 0.0318 BFGS: 84 18:08:11 -74.012099 0.0388 BFGS: 85 18:08:11 -74.014184 0.0434 BFGS: 86 18:08:11 -74.016389 0.0395 BFGS: 87 18:08:11 -74.017614 0.0346 BFGS: 88 18:08:11 -74.018560 0.0296 BFGS: 89 18:08:11 -74.019330 0.0247 BFGS: 90 18:08:11 -74.019955 0.0198 BFGS: 91 18:08:11 -74.020441 0.0150 BFGS: 92 18:08:11 -74.020793 0.0101 BFGS: 93 18:08:11 -74.021007 0.0052 BFGS: 94 18:08:11 -74.021089 0.0004 BFGS: 95 18:08:11 -74.021091 0.0003 BFGS: 96 18:08:11 -74.021091 0.0001 BFGS: 97 18:08:11 -74.021091 0.0000 BFGS: 98 18:08:11 -74.021091 0.0000 BFGS: 99 18:08:11 -74.021091 0.0000 BFGS: 100 18:08:11 -74.021091 0.0000 BFGS: 101 18:08:11 -74.021091 0.0000 BFGS: 102 18:08:11 -74.021091 0.0000 BFGS: 103 18:08:11 -74.021091 0.0000 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