element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_46_abc_c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', '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: ['10.2315', '0.81352685', '0.49956507', '0.063938971', '0.076043908', '0.031860632', '0.42334756', '0.29174209', '0.20416805', '0.39913478', '0.14401522', '0.00064214559'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.06393897] [0.25 0.07604391 0.03186063] [0.42334756 0.29174209 0.20416805] [0.39913478 0.14401522 0.00064215]] spacegroup = 46 cell = [[10.2315, 0, 0], [0, 8.3236, 0], [0, 0, 5.1113]] ========================================= Step Time Energy fmax BFGS: 0 02:24:42 -182.023380 2.0586 BFGS: 1 02:24:42 -182.381519 1.1046 BFGS: 2 02:24:42 -182.508770 0.3324 BFGS: 3 02:24:42 -182.528774 0.1845 BFGS: 4 02:24:42 -182.538957 0.1664 BFGS: 5 02:24:42 -182.547424 0.1564 BFGS: 6 02:24:42 -182.555920 0.1605 BFGS: 7 02:24:42 -182.561718 0.1313 BFGS: 8 02:24:42 -182.565532 0.1266 BFGS: 9 02:24:42 -182.568793 0.1250 BFGS: 10 02:24:42 -182.572729 0.1393 BFGS: 11 02:24:42 -182.577614 0.1557 BFGS: 12 02:24:42 -182.582638 0.1688 BFGS: 13 02:24:42 -182.586121 0.1703 BFGS: 14 02:24:42 -182.588005 0.1627 BFGS: 15 02:24:42 -182.589574 0.1505 BFGS: 16 02:24:42 -182.592043 0.1267 BFGS: 17 02:24:42 -182.595099 0.1023 BFGS: 18 02:24:42 -182.597780 0.0918 BFGS: 19 02:24:42 -182.599584 0.0976 BFGS: 20 02:24:42 -182.601164 0.1046 BFGS: 21 02:24:42 -182.603096 0.0978 BFGS: 22 02:24:42 -182.604893 0.0980 BFGS: 23 02:24:42 -182.605861 0.0977 BFGS: 24 02:24:42 -182.606320 0.0974 BFGS: 25 02:24:42 -182.606905 0.0965 BFGS: 26 02:24:42 -182.608272 0.0930 BFGS: 27 02:24:42 -182.611167 0.1100 BFGS: 28 02:24:42 -182.614161 0.1301 BFGS: 29 02:24:42 -182.617295 0.1318 BFGS: 30 02:24:42 -182.620368 0.1201 BFGS: 31 02:24:42 -182.623124 0.0975 BFGS: 32 02:24:42 -182.625285 0.0653 BFGS: 33 02:24:42 -182.626548 0.0606 BFGS: 34 02:24:42 -182.626759 0.0608 BFGS: 35 02:24:42 -182.626854 0.0595 BFGS: 36 02:24:42 -182.627160 0.0537 BFGS: 37 02:24:42 -182.627579 0.0506 BFGS: 38 02:24:42 -182.628563 0.0709 BFGS: 39 02:24:42 -182.630063 0.0763 BFGS: 40 02:24:42 -182.631588 0.0528 BFGS: 41 02:24:42 -182.632279 0.0177 BFGS: 42 02:24:42 -182.632397 0.0024 BFGS: 43 02:24:42 -182.632403 0.0005 BFGS: 44 02:24:42 -182.632403 0.0001 BFGS: 45 02:24:42 -182.632403 0.0000 BFGS: 46 02:24:42 -182.632403 0.0000 BFGS: 47 02:24:42 -182.632403 0.0000 BFGS: 48 02:24:42 -182.632403 0.0000 BFGS: 49 02:24:42 -182.632403 0.0000 BFGS: 50 02:24:42 -182.632403 0.0000 Minimization converged after 50 steps. Maximum force component: 2.7252688682144477e-09 eV/Angstrom Maximum stress component: 4.1357492607024166e-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 6.61002168e-02] [5.00000000e-01 3.49990554e-49 6.61002168e-02] [5.00000000e-01 5.00000000e-01 5.66100217e-01] [0.00000000e+00 5.00000000e-01 5.66100217e-01] [2.50000000e-01 1.00267920e-01 2.23341728e-02] [7.50000000e-01 8.99732080e-01 2.23341728e-02] [7.50000000e-01 6.00267920e-01 5.22334173e-01] [2.50000000e-01 3.99732080e-01 5.22334173e-01] [4.34836544e-01 2.87684059e-01 2.08295726e-01] [5.65163456e-01 7.12315941e-01 2.08295726e-01] [9.34836544e-01 7.12315941e-01 2.08295726e-01] [6.51634562e-02 2.87684059e-01 2.08295726e-01] [9.34836544e-01 7.87684059e-01 7.08295726e-01] [6.51634562e-02 2.12315941e-01 7.08295726e-01] [4.34836544e-01 2.12315941e-01 7.08295726e-01] [5.65163456e-01 7.87684059e-01 7.08295726e-01] [4.06918479e-01 1.48532245e-01 1.97075904e-04] [5.93081521e-01 8.51467755e-01 1.97075904e-04] [9.06918479e-01 8.51467755e-01 1.97075904e-04] [9.30815210e-02 1.48532245e-01 1.97075904e-04] [9.06918479e-01 6.48532245e-01 5.00197076e-01] [9.30815210e-02 3.51467755e-01 5.00197076e-01] [4.06918479e-01 3.51467755e-01 5.00197076e-01] [5.93081521e-01 6.48532245e-01 5.00197076e-01]] cellpar = Cell([[9.942954596044407, 0.0, 0.0], [0.0, 8.492788499913997, 1.5510154032771153e-48], [0.0, -4.554166375708334e-47, 5.106254421815839]]) forces = [[ 0.00000000e+00 -2.43061290e-56 2.72526887e-09] [ 0.00000000e+00 -2.43061290e-56 2.72526887e-09] [ 0.00000000e+00 -2.43061290e-56 2.72526887e-09] [ 0.00000000e+00 -2.43061290e-56 2.72526887e-09] [-1.47067653e-30 6.29556268e-11 -1.16869651e-09] [ 0.00000000e+00 -6.29556268e-11 -1.16869651e-09] [ 0.00000000e+00 6.29556268e-11 -1.16869651e-09] [ 1.47067653e-30 -6.29556268e-11 -1.16869651e-09] [ 6.15148953e-10 -7.27162093e-10 -1.59880170e-09] [-6.15148953e-10 7.27162093e-10 -1.59880170e-09] [ 6.15148953e-10 7.27162093e-10 -1.59880170e-09] [-6.15148953e-10 -7.27162093e-10 -1.59880170e-09] [ 6.15148953e-10 -7.27162093e-10 -1.59880170e-09] [-6.15148953e-10 7.27162093e-10 -1.59880170e-09] [ 6.15148953e-10 7.27162093e-10 -1.59880170e-09] [-6.15148953e-10 -7.27162093e-10 -1.59880170e-09] [-7.07740170e-10 -5.85591574e-10 8.20514569e-10] [ 7.07740170e-10 5.85591574e-10 8.20514569e-10] [-7.07740170e-10 5.85591574e-10 8.20514569e-10] [ 7.07740170e-10 -5.85591574e-10 8.20514569e-10] [-7.07740170e-10 -5.85591574e-10 8.20514569e-10] [ 7.07740170e-10 5.85591574e-10 8.20514569e-10] [-7.07740170e-10 5.85591574e-10 8.20514569e-10] [ 7.07740170e-10 -5.85591574e-10 8.20514569e-10]] stress = [-1.81484932e-11 1.22933113e-11 -4.13574926e-11 2.42982963e-58 0.00000000e+00 0.00000000e+00] energy per atom = -7.609683451017266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0