element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 13:58:52 -839.487705 3.286692 BFGS: 1 13:58:53 -844.734787 1.244333 BFGS: 2 13:58:53 -845.480942 0.238789 BFGS: 3 13:58:53 -845.497189 0.215461 BFGS: 4 13:58:53 -845.501613 0.210309 BFGS: 5 13:58:53 -845.506478 0.202981 BFGS: 6 13:58:53 -845.513605 0.189951 BFGS: 7 13:58:54 -845.519680 0.177619 BFGS: 8 13:58:54 -845.525788 0.166073 BFGS: 9 13:58:54 -845.534636 0.151513 BFGS: 10 13:58:54 -845.546779 0.159171 BFGS: 11 13:58:54 -845.559809 0.175755 BFGS: 12 13:58:54 -845.573506 0.179758 BFGS: 13 13:58:54 -845.587480 0.181521 BFGS: 14 13:58:55 -845.601413 0.200229 BFGS: 15 13:58:55 -845.615087 0.212831 BFGS: 16 13:58:55 -845.628379 0.220414 BFGS: 17 13:58:55 -845.641213 0.223711 BFGS: 18 13:58:55 -845.653515 0.223353 BFGS: 19 13:58:55 -845.665255 0.219855 BFGS: 20 13:58:55 -845.676399 0.213482 BFGS: 21 13:58:56 -845.686917 0.204403 BFGS: 22 13:58:56 -845.696758 0.192795 BFGS: 23 13:58:56 -845.705867 0.178770 BFGS: 24 13:58:56 -845.714180 0.162391 BFGS: 25 13:58:56 -845.721619 0.143523 BFGS: 26 13:58:56 -845.728141 0.124035 BFGS: 27 13:58:56 -845.733618 0.131337 BFGS: 28 13:58:56 -845.737929 0.138122 BFGS: 29 13:58:57 -845.740956 0.144148 BFGS: 30 13:58:57 -845.742513 0.147720 BFGS: 31 13:58:57 -845.743252 0.146420 BFGS: 32 13:58:57 -845.745242 0.137665 BFGS: 33 13:58:57 -845.746638 0.128723 BFGS: 34 13:58:58 -845.748657 0.116833 BFGS: 35 13:58:58 -845.751923 0.103062 BFGS: 36 13:58:58 -845.755949 0.092128 BFGS: 37 13:58:58 -845.760684 0.083038 BFGS: 38 13:58:58 -845.765943 0.075184 BFGS: 39 13:58:59 -845.771563 0.068224 BFGS: 40 13:58:59 -845.777404 0.061948 BFGS: 41 13:58:59 -845.783335 0.056956 BFGS: 42 13:58:59 -845.789248 0.054987 BFGS: 43 13:58:59 -845.795059 0.052247 BFGS: 44 13:58:59 -845.800653 0.049095 BFGS: 45 13:59:00 -845.805935 0.045434 BFGS: 46 13:59:00 -845.810821 0.041344 BFGS: 47 13:59:00 -845.815238 0.036876 BFGS: 48 13:59:00 -845.819159 0.032147 BFGS: 49 13:59:00 -845.822551 0.027228 BFGS: 50 13:59:00 -845.825379 0.022122 BFGS: 51 13:59:00 -845.827604 0.016834 BFGS: 52 13:59:00 -845.829177 0.011403 BFGS: 53 13:59:01 -845.830078 0.005799 BFGS: 54 13:59:01 -845.830311 0.001198 BFGS: 55 13:59:01 -845.830312 0.000900 BFGS: 56 13:59:01 -845.830314 0.000266 BFGS: 57 13:59:01 -845.830314 0.000207 BFGS: 58 13:59:01 -845.830314 0.000047 BFGS: 59 13:59:01 -845.830314 0.000034 BFGS: 60 13:59:01 -845.830314 0.000011 BFGS: 61 13:59:02 -845.830314 0.000004 BFGS: 62 13:59:02 -845.830314 0.000001 BFGS: 63 13:59:02 -845.830314 0.000000 BFGS: 64 13:59:02 -845.830314 0.000000 BFGS: 65 13:59:02 -845.830314 0.000000 BFGS: 66 13:59:02 -845.830314 0.000000 BFGS: 67 13:59:02 -845.830314 0.000000 Minimization converged after 67 steps. Maximum force component: 7.507931054206303e-09 eV/Angstrom Maximum stress component: 1.1767260929553e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.25550772e-01 7.25550772e-01 0.00000000e+00] [7.74449228e-01 2.74449228e-01 0.00000000e+00] [2.74449228e-01 2.25550772e-01 0.00000000e+00] [7.25550772e-01 7.74449228e-01 0.00000000e+00] [7.74449228e-01 7.25550772e-01 5.00000000e-01] [2.25550772e-01 2.74449228e-01 5.00000000e-01] [7.25550772e-01 2.25550772e-01 5.00000000e-01] [2.74449228e-01 7.74449228e-01 5.00000000e-01] [5.76363458e-01 7.63634576e-02 8.24259089e-01] [4.23636542e-01 9.23636542e-01 8.24259089e-01] [9.23636542e-01 5.76363458e-01 8.24259089e-01] [7.63634576e-02 4.23636542e-01 8.24259089e-01] [4.23636542e-01 7.63634576e-02 6.75740911e-01] [5.76363458e-01 9.23636542e-01 6.75740911e-01] [7.63634576e-02 5.76363458e-01 6.75740911e-01] [9.23636542e-01 4.23636542e-01 6.75740911e-01] [7.63634576e-02 5.76363458e-01 3.24259089e-01] [9.23636542e-01 4.23636542e-01 3.24259089e-01] [4.23636542e-01 7.63634576e-02 3.24259089e-01] [5.76363458e-01 9.23636542e-01 3.24259089e-01] [9.23636542e-01 5.76363458e-01 1.75740911e-01] [7.63634576e-02 4.23636542e-01 1.75740911e-01] [5.76363458e-01 7.63634576e-02 1.75740911e-01] [4.23636542e-01 9.23636542e-01 1.75740911e-01] [7.10203244e-01 9.26402723e-01 1.58729921e-01] [2.89796756e-01 7.35972765e-02 1.58729921e-01] [7.35972765e-02 7.10203244e-01 1.58729921e-01] [9.26402723e-01 2.89796756e-01 1.58729921e-01] [2.89796756e-01 9.26402723e-01 3.41270079e-01] [7.10203244e-01 7.35972765e-02 3.41270079e-01] [9.26402723e-01 7.10203244e-01 3.41270079e-01] [7.35972765e-02 2.89796756e-01 3.41270079e-01] [2.10203244e-01 4.26402723e-01 6.58729921e-01] [7.89796756e-01 5.73597277e-01 6.58729921e-01] [5.73597277e-01 2.10203244e-01 6.58729921e-01] [4.26402723e-01 7.89796756e-01 6.58729921e-01] [7.89796756e-01 4.26402723e-01 8.41270079e-01] [2.10203244e-01 5.73597277e-01 8.41270079e-01] [4.26402723e-01 2.10203244e-01 8.41270079e-01] [5.73597277e-01 7.89796756e-01 8.41270079e-01] [2.89796756e-01 7.35972765e-02 8.41270079e-01] [7.10203244e-01 9.26402723e-01 8.41270079e-01] [9.26402723e-01 2.89796756e-01 8.41270079e-01] [7.35972765e-02 7.10203244e-01 8.41270079e-01] [7.10203244e-01 7.35972765e-02 6.58729921e-01] [2.89796756e-01 9.26402723e-01 6.58729921e-01] [7.35972765e-02 2.89796756e-01 6.58729921e-01] [9.26402723e-01 7.10203244e-01 6.58729921e-01] [7.89796756e-01 5.73597277e-01 3.41270079e-01] [2.10203244e-01 4.26402723e-01 3.41270079e-01] [4.26402723e-01 7.89796756e-01 3.41270079e-01] [5.73597277e-01 2.10203244e-01 3.41270079e-01] [2.10203244e-01 5.73597277e-01 1.58729921e-01] [7.89796756e-01 4.26402723e-01 1.58729921e-01] [5.73597277e-01 7.89796756e-01 1.58729921e-01] [4.26402723e-01 2.10203244e-01 1.58729921e-01] [3.50071925e-01 0.00000000e+00 2.50000000e-01] [6.49928075e-01 0.00000000e+00 2.50000000e-01] [1.87382991e-33 3.50071925e-01 2.50000000e-01] [1.87337735e-33 6.49928075e-01 2.50000000e-01] [8.50071925e-01 5.00000000e-01 7.50000000e-01] [1.49928075e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.50071925e-01 7.50000000e-01] [5.00000000e-01 1.49928075e-01 7.50000000e-01] [6.49928075e-01 2.06431138e-33 7.50000000e-01] [3.50071925e-01 2.06431138e-33 7.50000000e-01] [0.00000000e+00 6.49928075e-01 7.50000000e-01] [0.00000000e+00 3.50071925e-01 7.50000000e-01] [1.49928075e-01 5.00000000e-01 2.50000000e-01] [8.50071925e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.49928075e-01 2.50000000e-01] [5.00000000e-01 8.50071925e-01 2.50000000e-01] [3.07403658e-01 8.07403658e-01 6.38893170e-01] [6.92596342e-01 1.92596342e-01 6.38893170e-01] [1.92596342e-01 3.07403658e-01 6.38893170e-01] [8.07403658e-01 6.92596342e-01 6.38893170e-01] [6.92596342e-01 8.07403658e-01 8.61106830e-01] [3.07403658e-01 1.92596342e-01 8.61106830e-01] [8.07403658e-01 3.07403658e-01 8.61106830e-01] [1.92596342e-01 6.92596342e-01 8.61106830e-01] [8.07403658e-01 3.07403658e-01 1.38893170e-01] [1.92596342e-01 6.92596342e-01 1.38893170e-01] [6.92596342e-01 8.07403658e-01 1.38893170e-01] [3.07403658e-01 1.92596342e-01 1.38893170e-01] [1.92596342e-01 3.07403658e-01 3.61106830e-01] [8.07403658e-01 6.92596342e-01 3.61106830e-01] [3.07403658e-01 8.07403658e-01 3.61106830e-01] [6.92596342e-01 1.92596342e-01 3.61106830e-01]] cellpar = Cell([[13.43469378342671, 2.7338053374603587e-36, 3.2458116462061717e-31], [2.3094035666641715e-36, 13.43469378342671, 1.8077049907723646e-17], [2.6558213586583824e-33, 1.4028690233026626e-17, 10.556735918108975]]) forces = [[-1.73875155e-30 -3.29897058e-32 -1.30121816e-30] [ 1.32476309e-30 1.32476309e-30 1.04097453e-30] [ 1.32476309e-30 1.24196539e-31 6.50609082e-31] [ 2.48393079e-31 -1.65595386e-31 1.07350499e-30] [-6.62381544e-31 -6.62381544e-31 -2.08194906e-30] [-1.32476309e-30 1.32476309e-30 2.08194906e-30] [ 3.92712445e-64 -6.62381544e-31 1.56146180e-30] [-6.62381544e-31 6.62381544e-31 -1.04097453e-30] [ 2.16366966e-09 2.16366966e-09 2.91132534e-27] [-2.16366966e-09 -2.16366966e-09 -2.91132534e-27] [-2.16366966e-09 2.16366966e-09 2.91132534e-27] [ 2.16366966e-09 -2.16366966e-09 -2.91132534e-27] [-2.16366966e-09 2.16366966e-09 2.91132534e-27] [ 2.16366966e-09 -2.16366966e-09 -2.91132534e-27] [ 2.16366966e-09 2.16366966e-09 2.91132534e-27] [-2.16366966e-09 -2.16366966e-09 -2.91132534e-27] [-1.11666300e-09 -1.11666300e-09 -6.79718561e-09] [ 1.11666300e-09 1.11666300e-09 -6.79718561e-09] [ 1.11666300e-09 -1.11666300e-09 -6.79718561e-09] [-1.11666300e-09 1.11666300e-09 -6.79718561e-09] [ 1.11666300e-09 -1.11666300e-09 6.79718561e-09] [-1.11666300e-09 1.11666300e-09 6.79718561e-09] [-1.11666300e-09 -1.11666300e-09 6.79718561e-09] [ 1.11666300e-09 1.11666300e-09 6.79718561e-09] [-1.11666300e-09 -1.11666300e-09 -6.79718561e-09] [ 1.11666300e-09 1.11666300e-09 -6.79718561e-09] [ 1.11666300e-09 -1.11666300e-09 -6.79718561e-09] [-1.11666300e-09 1.11666300e-09 -6.79718561e-09] [ 1.11666300e-09 -1.11666300e-09 6.79718561e-09] [-1.11666300e-09 1.11666300e-09 6.79718561e-09] [-1.11666300e-09 -1.11666300e-09 6.79718561e-09] [ 1.11666300e-09 1.11666300e-09 6.79718561e-09] [ 2.35655980e-09 4.66516866e-09 1.24926101e-09] [-2.35655980e-09 -4.66516866e-09 1.24926101e-09] [-4.66516866e-09 2.35655980e-09 1.24926101e-09] [ 4.66516866e-09 -2.35655980e-09 1.24926101e-09] [-2.35655980e-09 4.66516866e-09 -1.24926101e-09] [ 2.35655980e-09 -4.66516866e-09 -1.24926101e-09] [ 4.66516866e-09 2.35655980e-09 -1.24926101e-09] [-4.66516866e-09 -2.35655980e-09 -1.24926101e-09] [ 2.35655980e-09 4.66516866e-09 1.24926101e-09] [-2.35655980e-09 -4.66516866e-09 1.24926101e-09] [-4.66516866e-09 2.35655980e-09 1.24926101e-09] [ 4.66516866e-09 -2.35655980e-09 1.24926101e-09] [-2.35655980e-09 4.66516866e-09 -1.24926101e-09] [ 2.35655980e-09 -4.66516866e-09 -1.24926101e-09] [ 4.66516866e-09 2.35655980e-09 -1.24926101e-09] [-4.66516866e-09 -2.35655980e-09 -1.24926101e-09] [-2.35655980e-09 -4.66516866e-09 -1.24926101e-09] [ 2.35655980e-09 4.66516866e-09 -1.24926101e-09] [ 4.66516866e-09 -2.35655980e-09 -1.24926101e-09] [-4.66516866e-09 2.35655980e-09 -1.24926101e-09] [ 2.35655980e-09 -4.66516866e-09 1.24926101e-09] [-2.35655980e-09 4.66516866e-09 1.24926101e-09] [-4.66516866e-09 -2.35655980e-09 1.24926101e-09] [ 4.66516866e-09 2.35655980e-09 1.24926101e-09] [-2.35655980e-09 -4.66516866e-09 -1.24926101e-09] [ 2.35655980e-09 4.66516866e-09 -1.24926101e-09] [ 4.66516866e-09 -2.35655980e-09 -1.24926101e-09] [-4.66516866e-09 2.35655980e-09 -1.24926101e-09] [ 2.35655980e-09 -4.66516866e-09 1.24926101e-09] [-2.35655980e-09 4.66516866e-09 1.24926101e-09] [-4.66516866e-09 -2.35655980e-09 1.24926101e-09] [ 4.66516866e-09 2.35655980e-09 1.24926101e-09] [ 7.50793105e-09 -4.63667081e-30 4.39161131e-31] [-7.50793105e-09 -5.29905235e-30 -2.60243633e-30] [-3.31190772e-30 7.50793105e-09 1.01017749e-26] [-3.31190772e-31 -7.50793105e-09 -1.01009291e-26] [ 7.50793105e-09 1.32476309e-30 5.20487266e-31] [-7.50793105e-09 -2.64952617e-30 3.12292359e-30] [-2.64952617e-30 7.50793105e-09 1.01033363e-26] [ 3.97428926e-30 -7.50793105e-09 -1.01012544e-26] [-7.50793105e-09 6.62381544e-31 -3.64341086e-30] [ 7.50793105e-09 -3.64309849e-30 -1.04097453e-30] [ 2.31833540e-30 -7.50793105e-09 -1.01033363e-26] [-1.98714463e-30 7.50793105e-09 1.01054183e-26] [-7.50793105e-09 -3.97428926e-30 -1.43133998e-30] [ 7.50793105e-09 -3.97428926e-30 -5.20487266e-31] [ 1.32476309e-30 -7.50793105e-09 -1.01028158e-26] [-2.64952617e-30 7.50793105e-09 1.01002134e-26] [ 1.26803142e-09 1.26803142e-09 3.58028548e-09] [-1.26803142e-09 -1.26803142e-09 3.58028548e-09] [-1.26803142e-09 1.26803142e-09 3.58028548e-09] [ 1.26803142e-09 -1.26803142e-09 3.58028548e-09] [-1.26803142e-09 1.26803142e-09 -3.58028548e-09] [ 1.26803142e-09 -1.26803142e-09 -3.58028548e-09] [ 1.26803142e-09 1.26803142e-09 -3.58028548e-09] [-1.26803142e-09 -1.26803142e-09 -3.58028548e-09] [ 1.26803142e-09 1.26803142e-09 3.58028548e-09] [-1.26803142e-09 -1.26803142e-09 3.58028548e-09] [-1.26803142e-09 1.26803142e-09 3.58028548e-09] [ 1.26803142e-09 -1.26803142e-09 3.58028548e-09] [-1.26803142e-09 1.26803142e-09 -3.58028548e-09] [ 1.26803142e-09 -1.26803142e-09 -3.58028548e-09] [ 1.26803142e-09 1.26803142e-09 -3.58028548e-09] [-1.26803142e-09 -1.26803142e-09 -3.58028548e-09]] stress = [-5.99929818e-12 -5.99929818e-12 -1.17672609e-11 -1.66693998e-27 -3.18603426e-46 -6.28952774e-62] energy per atom = -8.810732434739714 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0