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 12:09:17 -182.600203 1.064053 BFGS: 1 12:09:17 -182.735384 0.635038 BFGS: 2 12:09:17 -182.811796 0.251202 BFGS: 3 12:09:17 -182.821349 0.231498 BFGS: 4 12:09:17 -182.829226 0.198127 BFGS: 5 12:09:17 -182.832401 0.165019 BFGS: 6 12:09:17 -182.835458 0.107049 BFGS: 7 12:09:18 -182.836286 0.084866 BFGS: 8 12:09:18 -182.836972 0.069484 BFGS: 9 12:09:18 -182.837600 0.060727 BFGS: 10 12:09:18 -182.838286 0.056551 BFGS: 11 12:09:18 -182.839205 0.054808 BFGS: 12 12:09:18 -182.840934 0.071201 BFGS: 13 12:09:18 -182.844063 0.094120 BFGS: 14 12:09:19 -182.847345 0.108053 BFGS: 15 12:09:19 -182.850501 0.088255 BFGS: 16 12:09:19 -182.852147 0.033274 BFGS: 17 12:09:19 -182.852335 0.014419 BFGS: 18 12:09:19 -182.852442 0.016296 BFGS: 19 12:09:19 -182.852566 0.018596 BFGS: 20 12:09:19 -182.852827 0.027515 BFGS: 21 12:09:19 -182.853216 0.034180 BFGS: 22 12:09:20 -182.853832 0.046317 BFGS: 23 12:09:20 -182.854706 0.054601 BFGS: 24 12:09:20 -182.856228 0.053111 BFGS: 25 12:09:20 -182.858943 0.076956 BFGS: 26 12:09:20 -182.860947 0.123871 BFGS: 27 12:09:20 -182.863222 0.163636 BFGS: 28 12:09:21 -182.866698 0.176011 BFGS: 29 12:09:21 -182.870629 0.164309 BFGS: 30 12:09:21 -182.876311 0.110458 BFGS: 31 12:09:21 -182.880402 0.162936 BFGS: 32 12:09:21 -182.883750 0.197357 BFGS: 33 12:09:21 -182.888031 0.224701 BFGS: 34 12:09:22 -182.894342 0.142776 BFGS: 35 12:09:22 -182.900879 0.141603 BFGS: 36 12:09:22 -182.904752 0.128267 BFGS: 37 12:09:22 -182.908705 0.094357 BFGS: 38 12:09:22 -182.912598 0.112206 BFGS: 39 12:09:22 -182.916897 0.071586 BFGS: 40 12:09:23 -182.917832 0.056185 BFGS: 41 12:09:23 -182.918320 0.047404 BFGS: 42 12:09:23 -182.918941 0.040336 BFGS: 43 12:09:23 -182.919846 0.036305 BFGS: 44 12:09:24 -182.921015 0.049856 BFGS: 45 12:09:24 -182.922372 0.071765 BFGS: 46 12:09:24 -182.923949 0.074604 BFGS: 47 12:09:24 -182.925312 0.049382 BFGS: 48 12:09:24 -182.926123 0.019790 BFGS: 49 12:09:25 -182.926322 0.006697 BFGS: 50 12:09:25 -182.926347 0.002728 BFGS: 51 12:09:25 -182.926349 0.000557 BFGS: 52 12:09:25 -182.926349 0.000127 BFGS: 53 12:09:26 -182.926349 0.000036 BFGS: 54 12:09:26 -182.926349 0.000013 BFGS: 55 12:09:26 -182.926349 0.000002 BFGS: 56 12:09:26 -182.926349 0.000000 BFGS: 57 12:09:26 -182.926349 0.000000 BFGS: 58 12:09:27 -182.926349 0.000000 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