element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_acde_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.638', '0.55248756', '1.110618', '0.59438243', '0.78748737', '0.96823305', '0.88080147', '0.76845321', '0.1153516'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.59438243 0.25 ] [0.25 0. 0.78748737] [0.25 0.5 0.96823305] [0.88080147 0.76845321 0.1153516 ]] spacegroup = 54 cell = [[7.638, 0, 0], [0, 4.2199, 0], [0, 0, 8.4829]] ========================================= Step Time Energy fmax BFGS: 0 17:02:18 -33.650919 1.758104 BFGS: 1 17:02:18 -34.021196 1.504921 BFGS: 2 17:02:18 -34.539313 0.964954 BFGS: 3 17:02:18 -34.789407 0.463571 BFGS: 4 17:02:18 -34.855093 0.459003 BFGS: 5 17:02:19 -34.895984 0.364446 BFGS: 6 17:02:19 -34.926755 0.247810 BFGS: 7 17:02:19 -34.935687 0.246205 BFGS: 8 17:02:20 -34.944673 0.239802 BFGS: 9 17:02:20 -34.958110 0.233013 BFGS: 10 17:02:20 -34.978495 0.228787 BFGS: 11 17:02:20 -34.997564 0.227619 BFGS: 12 17:02:21 -35.009541 0.226854 BFGS: 13 17:02:21 -35.020465 0.242087 BFGS: 14 17:02:22 -35.037002 0.297296 BFGS: 15 17:02:22 -35.054486 0.314624 BFGS: 16 17:02:22 -35.072423 0.307710 BFGS: 17 17:02:22 -35.089979 0.284811 BFGS: 18 17:02:22 -35.106455 0.251101 BFGS: 19 17:02:22 -35.121301 0.210526 BFGS: 20 17:02:22 -35.134218 0.165492 BFGS: 21 17:02:22 -35.145077 0.128068 BFGS: 22 17:02:23 -35.153862 0.112915 BFGS: 23 17:02:23 -35.160760 0.100439 BFGS: 24 17:02:23 -35.166096 0.094127 BFGS: 25 17:02:23 -35.170526 0.092833 BFGS: 26 17:02:23 -35.175355 0.121142 BFGS: 27 17:02:23 -35.182312 0.148896 BFGS: 28 17:02:24 -35.192914 0.145058 BFGS: 29 17:02:24 -35.200168 0.086313 BFGS: 30 17:02:24 -35.202380 0.050163 BFGS: 31 17:02:24 -35.202895 0.048304 BFGS: 32 17:02:24 -35.203112 0.049516 BFGS: 33 17:02:25 -35.203278 0.051550 BFGS: 34 17:02:25 -35.203523 0.054571 BFGS: 35 17:02:25 -35.203875 0.057418 BFGS: 36 17:02:25 -35.204607 0.060185 BFGS: 37 17:02:25 -35.206133 0.061114 BFGS: 38 17:02:25 -35.208542 0.069571 BFGS: 39 17:02:26 -35.211055 0.070335 BFGS: 40 17:02:26 -35.213366 0.066975 BFGS: 41 17:02:26 -35.215445 0.061792 BFGS: 42 17:02:26 -35.217214 0.055753 BFGS: 43 17:02:26 -35.218606 0.049011 BFGS: 44 17:02:27 -35.219581 0.040787 BFGS: 45 17:02:27 -35.220071 0.030430 BFGS: 46 17:02:27 -35.220324 0.019915 BFGS: 47 17:02:28 -35.220529 0.016397 BFGS: 48 17:02:28 -35.220562 0.015102 BFGS: 49 17:02:28 -35.220573 0.014644 BFGS: 50 17:02:29 -35.220591 0.014148 BFGS: 51 17:02:30 -35.220635 0.014860 BFGS: 52 17:02:30 -35.220736 0.016018 BFGS: 53 17:02:30 -35.220960 0.016725 BFGS: 54 17:02:30 -35.221352 0.015147 BFGS: 55 17:02:31 -35.221795 0.012549 BFGS: 56 17:02:31 -35.222032 0.005354 BFGS: 57 17:02:31 -35.222082 0.001593 BFGS: 58 17:02:31 -35.222086 0.001047 BFGS: 59 17:02:32 -35.222087 0.000507 BFGS: 60 17:02:32 -35.222087 0.000108 BFGS: 61 17:02:33 -35.222087 0.000008 BFGS: 62 17:02:33 -35.222087 0.000003 BFGS: 63 17:02:34 -35.222087 0.000001 BFGS: 64 17:02:34 -35.222087 0.000000 BFGS: 65 17:02:35 -35.222087 0.000000 BFGS: 66 17:02:35 -35.222087 0.000000 Minimization converged after 66 steps. Maximum force component: 2.563516039093099e-09 eV/Angstrom Maximum stress component: 5.00211546491782e-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 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.20777450e-51 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.20777450e-51 5.00000000e-01] [0.00000000e+00 6.46372251e-01 2.50000000e-01] [5.00000000e-01 3.53627749e-01 2.50000000e-01] [5.17239155e-33 3.53627749e-01 7.50000000e-01] [5.00000000e-01 6.46372251e-01 7.50000000e-01] [2.50000000e-01 8.03749643e-37 8.11361356e-01] [7.50000000e-01 6.30650441e-36 6.88638644e-01] [7.50000000e-01 0.00000000e+00 1.88638644e-01] [2.50000000e-01 2.79526569e-35 3.11361356e-01] [2.50000000e-01 5.00000000e-01 9.43625478e-01] [7.50000000e-01 5.00000000e-01 5.56374522e-01] [7.50000000e-01 5.00000000e-01 5.63745218e-02] [2.50000000e-01 5.00000000e-01 4.43625478e-01] [8.78698955e-01 7.67291930e-01 1.21672858e-01] [6.21301045e-01 2.32708070e-01 1.21672858e-01] [1.21301045e-01 7.67291930e-01 3.78327142e-01] [3.78698955e-01 2.32708070e-01 3.78327142e-01] [1.21301045e-01 2.32708070e-01 8.78327142e-01] [3.78698955e-01 7.67291930e-01 8.78327142e-01] [8.78698955e-01 2.32708070e-01 6.21672858e-01] [6.21301045e-01 7.67291930e-01 6.21672858e-01]] cellpar = Cell([[7.771584288499522, -2.2035501907750128e-35, 0.0], [-1.3599039806153583e-36, 4.425933333541622, 0.0], [0.0, 0.0, 8.896265553106144]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.66337377e-31 -8.87003367e-10 0.00000000e+00] [ 7.66337377e-31 8.87003367e-10 1.75447902e-30] [ 4.78960861e-31 8.87003367e-10 0.00000000e+00] [ 9.57921721e-31 -8.87003367e-10 0.00000000e+00] [ 3.83168689e-31 -1.08643412e-66 -1.21787391e-09] [ 0.00000000e+00 0.00000000e+00 1.21787391e-09] [-7.66337377e-31 2.17286825e-66 1.21787391e-09] [-1.24529824e-30 2.18215361e-31 -1.21787391e-09] [-1.43688258e-31 -1.36384601e-32 -2.21519755e-09] [ 0.00000000e+00 0.00000000e+00 2.21519755e-09] [ 0.00000000e+00 0.00000000e+00 2.21519755e-09] [ 9.57921721e-32 -2.71608531e-67 -2.21519755e-09] [ 1.77237418e-10 -2.66317034e-10 -2.56351604e-09] [-1.77237418e-10 2.66317034e-10 -2.56351604e-09] [-1.77237418e-10 -2.66317034e-10 2.56351604e-09] [ 1.77237418e-10 2.66317034e-10 2.56351604e-09] [-1.77237418e-10 2.66317034e-10 2.56351604e-09] [ 1.77237418e-10 -2.66317034e-10 2.56351604e-09] [ 1.77237418e-10 2.66317034e-10 -2.56351604e-09] [-1.77237418e-10 -2.66317034e-10 -2.56351604e-09]] stress = [-5.00211546e-11 8.90964748e-12 3.39749214e-12 0.00000000e+00 0.00000000e+00 5.73358180e-33] energy per atom = -1.467586944507805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0