element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC24_15_aef_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', '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: ['11.1635', '0.72900076', '0.92398441', '153.4978', '0.93326629', '0.62687248', '0.80268559', '0.043703146', '0.5600194', '0.64096423', '0.66369039'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.06673371 0.25 ] [0.87312752 0.30268559 0.95629685] [0.4399806 0.64096423 0.33630961]] spacegroup = 15 cell = [[11.1635, 0, 0], [0, 8.1382, 0], [-9.2309817169148, 0, 4.6028402700925]] ========================================= Step Time Energy fmax BFGS: 0 14:45:39 -215.293351 1.812808 BFGS: 1 14:45:39 -215.623827 0.987750 BFGS: 2 14:45:39 -215.781449 0.463075 BFGS: 3 14:45:40 -215.789787 0.443034 BFGS: 4 14:45:40 -215.834972 0.384879 BFGS: 5 14:45:40 -215.869828 0.340220 BFGS: 6 14:45:40 -215.899832 0.357732 BFGS: 7 14:45:40 -215.925905 0.320039 BFGS: 8 14:45:40 -215.948439 0.268550 BFGS: 9 14:45:40 -215.968388 0.266427 BFGS: 10 14:45:40 -215.987290 0.256311 BFGS: 11 14:45:40 -216.006752 0.241294 BFGS: 12 14:45:40 -216.027646 0.264945 BFGS: 13 14:45:40 -216.050361 0.304180 BFGS: 14 14:45:40 -216.075150 0.326975 BFGS: 15 14:45:40 -216.102225 0.325974 BFGS: 16 14:45:40 -216.129194 0.287643 BFGS: 17 14:45:40 -216.151510 0.244193 BFGS: 18 14:45:40 -216.159837 0.224379 BFGS: 19 14:45:40 -216.166143 0.201440 BFGS: 20 14:45:40 -216.174226 0.222005 BFGS: 21 14:45:40 -216.183464 0.263947 BFGS: 22 14:45:40 -216.201705 0.336573 BFGS: 23 14:45:40 -216.219708 0.360314 BFGS: 24 14:45:40 -216.235094 0.346835 BFGS: 25 14:45:40 -216.249586 0.315788 BFGS: 26 14:45:40 -216.263391 0.306565 BFGS: 27 14:45:41 -216.276365 0.294844 BFGS: 28 14:45:41 -216.288648 0.290776 BFGS: 29 14:45:41 -216.300156 0.302472 BFGS: 30 14:45:41 -216.310930 0.311010 BFGS: 31 14:45:41 -216.320874 0.317001 BFGS: 32 14:45:41 -216.330193 0.320949 BFGS: 33 14:45:41 -216.338999 0.322683 BFGS: 34 14:45:41 -216.347395 0.322635 BFGS: 35 14:45:41 -216.355463 0.320734 BFGS: 36 14:45:41 -216.363278 0.317149 BFGS: 37 14:45:41 -216.370937 0.311578 BFGS: 38 14:45:41 -216.378626 0.303680 BFGS: 39 14:45:41 -216.386333 0.293507 BFGS: 40 14:45:41 -216.394228 0.281047 BFGS: 41 14:45:41 -216.402322 0.266766 BFGS: 42 14:45:41 -216.410633 0.251027 BFGS: 43 14:45:41 -216.419287 0.237243 BFGS: 44 14:45:41 -216.428236 0.237278 BFGS: 45 14:45:41 -216.437675 0.235457 BFGS: 46 14:45:41 -216.447530 0.230886 BFGS: 47 14:45:42 -216.457603 0.224235 BFGS: 48 14:45:42 -216.467665 0.216116 BFGS: 49 14:45:42 -216.477077 0.206840 BFGS: 50 14:45:42 -216.485697 0.210757 BFGS: 51 14:45:42 -216.492072 0.222776 BFGS: 52 14:45:42 -216.497865 0.212209 BFGS: 53 14:45:42 -216.504227 0.179437 BFGS: 54 14:45:42 -216.510012 0.141281 BFGS: 55 14:45:42 -216.518108 0.117753 BFGS: 56 14:45:42 -216.530654 0.097050 BFGS: 57 14:45:42 -216.537493 0.099183 BFGS: 58 14:45:42 -216.543131 0.095764 BFGS: 59 14:45:42 -216.547993 0.088863 BFGS: 60 14:45:42 -216.552112 0.079988 BFGS: 61 14:45:42 -216.555450 0.069081 BFGS: 62 14:45:42 -216.557961 0.058167 BFGS: 63 14:45:42 -216.559614 0.046270 BFGS: 64 14:45:42 -216.560311 0.032830 BFGS: 65 14:45:42 -216.560360 0.032386 BFGS: 66 14:45:42 -216.560466 0.035145 BFGS: 67 14:45:43 -216.560660 0.037206 BFGS: 68 14:45:43 -216.561020 0.036968 BFGS: 69 14:45:43 -216.561502 0.030178 BFGS: 70 14:45:43 -216.561967 0.024619 BFGS: 71 14:45:43 -216.562228 0.020846 BFGS: 72 14:45:43 -216.562316 0.011798 BFGS: 73 14:45:43 -216.562335 0.004244 BFGS: 74 14:45:43 -216.562338 0.000889 BFGS: 75 14:45:43 -216.562338 0.000102 BFGS: 76 14:45:43 -216.562338 0.000015 BFGS: 77 14:45:43 -216.562338 0.000007 BFGS: 78 14:45:43 -216.562338 0.000003 BFGS: 79 14:45:43 -216.562338 0.000000 BFGS: 80 14:45:43 -216.562338 0.000000 BFGS: 81 14:45:43 -216.562338 0.000000 Minimization converged after 81 steps. Maximum force component: 6.539779910750415e-09 eV/Angstrom Maximum stress component: 3.8166321252376065e-10 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] [1.00000000e+00 3.79451630e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 4.01959888e-02 2.50000000e-01] [5.00000000e-01 5.40195989e-01 2.50000000e-01] [1.00000000e+00 9.59804011e-01 7.50000000e-01] [5.00000000e-01 4.59804011e-01 7.50000000e-01] [9.00398629e-01 3.16575629e-01 6.81259645e-03] [9.96013708e-02 3.16575629e-01 4.93187404e-01] [4.00398629e-01 8.16575629e-01 6.81259645e-03] [5.99601371e-01 8.16575629e-01 4.93187404e-01] [9.96013708e-02 6.83424371e-01 9.93187404e-01] [9.00398629e-01 6.83424371e-01 5.06812596e-01] [5.99601371e-01 1.83424371e-01 9.93187404e-01] [4.00398629e-01 1.83424371e-01 5.06812596e-01] [4.21620063e-01 6.29968352e-01 3.07154516e-01] [5.78379937e-01 6.29968352e-01 1.92845484e-01] [9.21620063e-01 1.29968352e-01 3.07154516e-01] [7.83799373e-02 1.29968352e-01 1.92845484e-01] [5.78379937e-01 3.70031648e-01 6.92845484e-01] [4.21620063e-01 3.70031648e-01 8.07154516e-01] [7.83799373e-02 8.70031648e-01 6.92845484e-01] [9.21620063e-01 8.70031648e-01 8.07154516e-01]] cellpar = Cell([[11.50317693734597, 1.5679463241877566e-18, -0.14918262078048192], [7.729626311951265e-19, 7.308808034811638, -3.950542098423737e-17], [-9.570447743641086, -2.3325579607384768e-17, 4.582030399548173]]) forces = [[-3.01254878e-30 2.88281646e-30 3.55574248e-30] [-8.68405289e-30 -1.85552493e-47 3.62929519e-30] [ 7.26847438e-30 -1.44140823e-30 -2.95156057e-30] [-3.77487604e-30 -9.20031892e-48 1.80729232e-30] [-6.91631996e-28 -6.53977991e-09 3.53486858e-26] [-6.92103855e-28 -6.53977991e-09 3.53489117e-26] [ 6.90969554e-28 6.53977991e-09 -3.53488970e-26] [ 6.92575715e-28 6.53977991e-09 -3.53491376e-26] [ 2.48476721e-09 -2.76683289e-09 -4.21759727e-09] [-2.48476721e-09 -2.76683289e-09 4.21759727e-09] [ 2.48476721e-09 -2.76683289e-09 -4.21759727e-09] [-2.48476721e-09 -2.76683289e-09 4.21759727e-09] [-2.48476721e-09 2.76683289e-09 4.21759727e-09] [ 2.48476721e-09 2.76683289e-09 -4.21759727e-09] [-2.48476721e-09 2.76683289e-09 4.21759727e-09] [ 2.48476721e-09 2.76683289e-09 -4.21759727e-09] [ 2.17676277e-09 -1.80460865e-09 -6.33312236e-09] [-2.17676277e-09 -1.80460865e-09 6.33312236e-09] [ 2.17676277e-09 -1.80460865e-09 -6.33312236e-09] [-2.17676277e-09 -1.80460865e-09 6.33312236e-09] [-2.17676277e-09 1.80460865e-09 6.33312236e-09] [ 2.17676277e-09 1.80460865e-09 -6.33312236e-09] [-2.17676277e-09 1.80460865e-09 6.33312236e-09] [ 2.17676277e-09 1.80460865e-09 -6.33312236e-09]] stress = [ 3.81663213e-10 1.62795505e-10 3.40321480e-10 -3.53929791e-26 -2.61674590e-10 2.72051362e-26] energy per atom = -9.023430744012353 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0