element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 17:56:52 -182.600203 1.0641 BFGS: 1 17:56:52 -182.735384 0.6350 BFGS: 2 17:56:52 -182.811796 0.2512 BFGS: 3 17:56:52 -182.821349 0.2315 BFGS: 4 17:56:52 -182.829226 0.1981 BFGS: 5 17:56:52 -182.832401 0.1650 BFGS: 6 17:56:52 -182.835458 0.1070 BFGS: 7 17:56:52 -182.836286 0.0849 BFGS: 8 17:56:52 -182.836972 0.0695 BFGS: 9 17:56:52 -182.837600 0.0607 BFGS: 10 17:56:52 -182.838286 0.0566 BFGS: 11 17:56:52 -182.839205 0.0548 BFGS: 12 17:56:52 -182.840934 0.0712 BFGS: 13 17:56:52 -182.844063 0.0941 BFGS: 14 17:56:52 -182.847345 0.1081 BFGS: 15 17:56:52 -182.850501 0.0883 BFGS: 16 17:56:52 -182.852147 0.0333 BFGS: 17 17:56:52 -182.852335 0.0144 BFGS: 18 17:56:52 -182.852442 0.0163 BFGS: 19 17:56:52 -182.852566 0.0186 BFGS: 20 17:56:52 -182.852827 0.0275 BFGS: 21 17:56:52 -182.853216 0.0342 BFGS: 22 17:56:52 -182.853832 0.0463 BFGS: 23 17:56:52 -182.854706 0.0546 BFGS: 24 17:56:52 -182.856228 0.0531 BFGS: 25 17:56:52 -182.858943 0.0770 BFGS: 26 17:56:52 -182.860947 0.1239 BFGS: 27 17:56:52 -182.863222 0.1636 BFGS: 28 17:56:52 -182.866698 0.1760 BFGS: 29 17:56:52 -182.870629 0.1643 BFGS: 30 17:56:52 -182.876311 0.1105 BFGS: 31 17:56:52 -182.880402 0.1629 BFGS: 32 17:56:52 -182.883750 0.1974 BFGS: 33 17:56:52 -182.888031 0.2247 BFGS: 34 17:56:52 -182.894342 0.1428 BFGS: 35 17:56:52 -182.900879 0.1416 BFGS: 36 17:56:52 -182.904752 0.1283 BFGS: 37 17:56:52 -182.908705 0.0944 BFGS: 38 17:56:52 -182.912598 0.1122 BFGS: 39 17:56:52 -182.916897 0.0716 BFGS: 40 17:56:52 -182.917832 0.0562 BFGS: 41 17:56:52 -182.918320 0.0474 BFGS: 42 17:56:52 -182.918941 0.0403 BFGS: 43 17:56:52 -182.919846 0.0363 BFGS: 44 17:56:52 -182.921015 0.0499 BFGS: 45 17:56:52 -182.922372 0.0718 BFGS: 46 17:56:52 -182.923949 0.0746 BFGS: 47 17:56:52 -182.925312 0.0494 BFGS: 48 17:56:52 -182.926123 0.0198 BFGS: 49 17:56:52 -182.926322 0.0067 BFGS: 50 17:56:52 -182.926347 0.0027 BFGS: 51 17:56:52 -182.926349 0.0006 BFGS: 52 17:56:52 -182.926349 0.0001 BFGS: 53 17:56:52 -182.926349 0.0000 BFGS: 54 17:56:52 -182.926349 0.0000 BFGS: 55 17:56:52 -182.926349 0.0000 BFGS: 56 17:56:52 -182.926349 0.0000 BFGS: 57 17:56:52 -182.926349 0.0000 BFGS: 58 17:56:52 -182.926349 0.0000 Minimization converged after 58 steps. Maximum force component: 3.82216710885508e-09 eV/Angstrom Maximum stress component: 2.4803405298839383e-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 = [[0.70764381 0.26615186 0.35474185] [0.29235619 0.73384814 0.35474185] [0.26615186 0.29235619 0.64525815] [0.73384814 0.70764381 0.64525815] [0.20764381 0.76615186 0.85474185] [0.79235619 0.23384814 0.85474185] [0.76615186 0.79235619 0.14525815] [0.23384814 0.20764381 0.14525815] [0.50448334 0.29074882 0.96643933] [0.49551666 0.70925118 0.96643933] [0.29074882 0.49551666 0.03356067] [0.70925118 0.50448334 0.03356067] [0.00448334 0.79074882 0.46643933] [0.99551666 0.20925118 0.46643933] [0.79074882 0.99551666 0.53356067] [0.20925118 0.00448334 0.53356067] [0.67853677 0.32358086 0.05285774] [0.32146323 0.67641914 0.05285774] [0.32358086 0.32146323 0.94714226] [0.67641914 0.67853677 0.94714226] [0.17853677 0.82358086 0.55285774] [0.82146323 0.17641914 0.55285774] [0.82358086 0.82146323 0.44714226] [0.17641914 0.17853677 0.44714226]] cellpar = Cell([[8.765768057341274, -6.4671550761119766e-18, -1.0314040310707073e-37], [6.467155076111971e-18, 8.765768057341273, 4.0505693558547754e-20], [-1.343489273676167e-35, 2.3411624851474083e-20, 4.981338739474205]]) forces = [[ 6.17934261e-10 -1.73450642e-10 1.49617605e-10] [-6.17934261e-10 1.73450642e-10 1.49617605e-10] [-1.73450642e-10 -6.17934261e-10 -1.49617605e-10] [ 1.73450642e-10 6.17934261e-10 -1.49617605e-10] [ 6.17934261e-10 -1.73450642e-10 1.49617605e-10] [-6.17934261e-10 1.73450642e-10 1.49617605e-10] [-1.73450642e-10 -6.17934261e-10 -1.49617605e-10] [ 1.73450642e-10 6.17934261e-10 -1.49617605e-10] [ 1.65492550e-09 1.48749542e-09 -3.25213897e-10] [-1.65492550e-09 -1.48749542e-09 -3.25213897e-10] [ 1.48749542e-09 -1.65492550e-09 3.25213897e-10] [-1.48749542e-09 1.65492550e-09 3.25213897e-10] [ 1.65492550e-09 1.48749542e-09 -3.25213897e-10] [-1.65492550e-09 -1.48749542e-09 -3.25213897e-10] [ 1.48749542e-09 -1.65492550e-09 3.25213897e-10] [-1.48749542e-09 1.65492550e-09 3.25213897e-10] [-5.02990011e-12 1.39876334e-09 3.82216711e-09] [ 5.02990011e-12 -1.39876334e-09 3.82216711e-09] [ 1.39876334e-09 5.02990011e-12 -3.82216711e-09] [-1.39876334e-09 -5.02990011e-12 -3.82216711e-09] [-5.02990011e-12 1.39876334e-09 3.82216711e-09] [ 5.02990011e-12 -1.39876334e-09 3.82216711e-09] [ 1.39876334e-09 5.02990011e-12 -3.82216711e-09] [-1.39876334e-09 -5.02990011e-12 -3.82216711e-09]] stress = [ 1.69911808e-11 1.69911808e-11 -2.48034053e-10 7.50854623e-29 2.61851433e-46 -1.98816765e-46] energy per atom = -7.621931219644995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0