element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 15:16:41 -173.041725 2.887700 BFGS: 1 15:16:42 -174.179981 1.321233 BFGS: 2 15:16:42 -174.573719 0.512388 BFGS: 3 15:16:42 -174.592280 0.511336 BFGS: 4 15:16:42 -174.626300 0.519743 BFGS: 5 15:16:42 -174.642224 0.503598 BFGS: 6 15:16:42 -174.677997 0.455212 BFGS: 7 15:16:42 -174.712764 0.400956 BFGS: 8 15:16:42 -174.745968 0.340485 BFGS: 9 15:16:42 -174.776484 0.317556 BFGS: 10 15:16:42 -174.803260 0.285469 BFGS: 11 15:16:43 -174.825407 0.240800 BFGS: 12 15:16:43 -174.842369 0.185654 BFGS: 13 15:16:43 -174.853598 0.120914 BFGS: 14 15:16:43 -174.858816 0.102725 BFGS: 15 15:16:43 -174.859798 0.104155 BFGS: 16 15:16:43 -174.862016 0.107271 BFGS: 17 15:16:43 -174.862596 0.107538 BFGS: 18 15:16:43 -174.863207 0.105751 BFGS: 19 15:16:43 -174.864085 0.100838 BFGS: 20 15:16:44 -174.866126 0.100947 BFGS: 21 15:16:44 -174.869324 0.140133 BFGS: 22 15:16:44 -174.872460 0.152086 BFGS: 23 15:16:44 -174.875530 0.143008 BFGS: 24 15:16:44 -174.878234 0.115437 BFGS: 25 15:16:44 -174.880196 0.064799 BFGS: 26 15:16:44 -174.880749 0.017474 BFGS: 27 15:16:45 -174.880817 0.017520 BFGS: 28 15:16:45 -174.880858 0.017862 BFGS: 29 15:16:45 -174.880872 0.017945 BFGS: 30 15:16:45 -174.880911 0.017615 BFGS: 31 15:16:45 -174.880958 0.017409 BFGS: 32 15:16:45 -174.881051 0.026434 BFGS: 33 15:16:45 -174.881174 0.028598 BFGS: 34 15:16:45 -174.881287 0.019065 BFGS: 35 15:16:46 -174.881333 0.005926 BFGS: 36 15:16:46 -174.881340 0.000723 BFGS: 37 15:16:46 -174.881341 0.000210 BFGS: 38 15:16:46 -174.881341 0.000074 BFGS: 39 15:16:46 -174.881341 0.000013 BFGS: 40 15:16:46 -174.881341 0.000002 BFGS: 41 15:16:46 -174.881341 0.000001 BFGS: 42 15:16:46 -174.881341 0.000000 BFGS: 43 15:16:47 -174.881341 0.000000 BFGS: 44 15:16:47 -174.881341 0.000000 BFGS: 45 15:16:47 -174.881341 0.000000 Minimization converged after 45 steps. Maximum force component: 4.2064513053330366e-09 eV/Angstrom Maximum stress component: 4.124514261007645e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 9.10006929e-01] [5.00000000e-01 7.50000000e-01 4.10006929e-01] [4.07112115e-17 7.50000000e-01 5.89993071e-01] [5.00000000e-01 2.50000000e-01 8.99930708e-02] [2.50000000e-01 3.61759735e-01 2.73469689e-16] [2.50000000e-01 6.38240265e-01 5.00000000e-01] [7.50000000e-01 8.61759735e-01 5.00000000e-01] [7.50000000e-01 1.38240265e-01 2.51756515e-16] [3.70516418e-01 7.59985403e-01 1.01193264e-01] [1.29483582e-01 2.40014597e-01 6.01193264e-01] [6.29483582e-01 2.59985403e-01 3.98806736e-01] [8.70516418e-01 7.40014597e-01 8.98806736e-01] [8.70516418e-01 2.59985403e-01 6.01193264e-01] [6.29483582e-01 7.40014597e-01 1.01193264e-01] [1.29483582e-01 7.59985403e-01 8.98806736e-01] [3.70516418e-01 2.40014597e-01 3.98806736e-01] [6.89736428e-01 0.00000000e+00 2.50000000e-01] [8.10263572e-01 0.00000000e+00 7.50000000e-01] [3.10263572e-01 5.00000000e-01 2.50000000e-01] [1.89736428e-01 5.00000000e-01 7.50000000e-01] [4.36245651e-01 0.00000000e+00 2.50000000e-01] [6.37543495e-02 0.00000000e+00 7.50000000e-01] [5.63754349e-01 5.00000000e-01 2.50000000e-01] [9.36245651e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[15.837705244155714, 5.003869526200124e-32, 5.393242515589745e-15], [0.0, 4.3267352789855265, -1.2303128309153579e-17], [0.0, -1.3507892560047134e-17, 4.567713102564534]]) forces = [[ 6.24687325e-30 -4.48323314e-27 1.51485749e-09] [-1.56171831e-30 -4.48152654e-27 1.51485749e-09] [ 0.00000000e+00 4.47981994e-27 -1.51485749e-09] [-3.12343662e-30 4.47811335e-27 -1.51485749e-09] [-1.56171831e-30 7.52736993e-10 -2.14221912e-27] [-1.56171831e-30 -7.52736993e-10 2.14311994e-27] [-1.56171831e-30 7.52736993e-10 -2.13771501e-27] [-1.56171831e-30 -7.52736993e-10 2.13861583e-27] [ 7.57491421e-10 -2.76334675e-09 -1.93681478e-10] [-7.57491421e-10 2.76334675e-09 -1.93681478e-10] [-7.57491421e-10 -2.76334675e-09 1.93681478e-10] [ 7.57491421e-10 2.76334675e-09 1.93681478e-10] [ 7.57491421e-10 -2.76334675e-09 -1.93681478e-10] [-7.57491421e-10 2.76334675e-09 -1.93681478e-10] [-7.57491421e-10 -2.76334675e-09 1.93681478e-10] [ 7.57491421e-10 2.76334675e-09 1.93681478e-10] [ 7.64403815e-10 2.41510806e-42 2.60303819e-25] [-7.64403815e-10 -2.41510806e-42 -2.60303819e-25] [-7.64403815e-10 -2.41510806e-42 -2.60303819e-25] [ 7.64403815e-10 2.41510806e-42 2.60303819e-25] [-4.20645131e-09 -1.32901409e-41 -1.43243050e-24] [ 4.20645131e-09 1.32901409e-41 1.43243050e-24] [ 4.20645131e-09 1.32901409e-41 1.43243050e-24] [-4.20645131e-09 -1.32901409e-41 -1.43243050e-24]] stress = [-8.52752051e-12 -3.79242410e-11 -4.12451426e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.286722523484347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0