element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_3_ab3e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.85559742 0. ] [0. 0.33233973 0.5 ] [0.17581924 0.22462083 0.88961792] [0.4909136 0.28200961 0.62516826] [0.66073296 0.76899283 0.36770607] [0.68554926 0.01141183 0.8642825 ] [0.85637269 0.41583632 0.55063866]] spacegroup = 3 cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]] ========================================= Step Time Energy fmax BFGS: 0 15:54:59 -102.670603 4.358960 BFGS: 1 15:54:59 -103.074176 1.434904 BFGS: 2 15:54:59 -103.190019 0.544882 BFGS: 3 15:54:59 -103.211006 0.394589 BFGS: 4 15:54:59 -103.223688 0.348115 BFGS: 5 15:54:59 -103.232162 0.345499 BFGS: 6 15:54:59 -103.249334 0.327622 BFGS: 7 15:54:59 -103.263324 0.291581 BFGS: 8 15:55:00 -103.277681 0.266074 BFGS: 9 15:55:00 -103.290633 0.339230 BFGS: 10 15:55:00 -103.302441 0.351721 BFGS: 11 15:55:00 -103.311909 0.260167 BFGS: 12 15:55:00 -103.319857 0.227909 BFGS: 13 15:55:00 -103.324877 0.194218 BFGS: 14 15:55:00 -103.327978 0.114501 BFGS: 15 15:55:00 -103.329673 0.092242 BFGS: 16 15:55:00 -103.330539 0.068668 BFGS: 17 15:55:00 -103.331050 0.060455 BFGS: 18 15:55:00 -103.331455 0.062988 BFGS: 19 15:55:00 -103.331800 0.052630 BFGS: 20 15:55:00 -103.332072 0.035099 BFGS: 21 15:55:00 -103.332262 0.031173 BFGS: 22 15:55:00 -103.332372 0.022406 BFGS: 23 15:55:01 -103.332432 0.022343 BFGS: 24 15:55:01 -103.332473 0.022420 BFGS: 25 15:55:01 -103.332518 0.022362 BFGS: 26 15:55:01 -103.332580 0.023510 BFGS: 27 15:55:01 -103.332673 0.031654 BFGS: 28 15:55:01 -103.332806 0.044878 BFGS: 29 15:55:01 -103.332971 0.044600 BFGS: 30 15:55:01 -103.333111 0.032149 BFGS: 31 15:55:01 -103.333184 0.019995 BFGS: 32 15:55:01 -103.333207 0.009172 BFGS: 33 15:55:01 -103.333215 0.008437 BFGS: 34 15:55:02 -103.333220 0.008061 BFGS: 35 15:55:02 -103.333225 0.007192 BFGS: 36 15:55:02 -103.333233 0.007125 BFGS: 37 15:55:02 -103.333241 0.008620 BFGS: 38 15:55:02 -103.333247 0.005542 BFGS: 39 15:55:02 -103.333249 0.002491 BFGS: 40 15:55:02 -103.333250 0.002222 BFGS: 41 15:55:02 -103.333250 0.002025 BFGS: 42 15:55:02 -103.333250 0.002671 BFGS: 43 15:55:03 -103.333251 0.002899 BFGS: 44 15:55:03 -103.333252 0.001972 BFGS: 45 15:55:03 -103.333253 0.000740 BFGS: 46 15:55:03 -103.333253 0.000423 BFGS: 47 15:55:03 -103.333253 0.000364 BFGS: 48 15:55:03 -103.333253 0.000203 BFGS: 49 15:55:04 -103.333253 0.000076 BFGS: 50 15:55:04 -103.333253 0.000034 BFGS: 51 15:55:04 -103.333253 0.000024 BFGS: 52 15:55:04 -103.333253 0.000024 BFGS: 53 15:55:04 -103.333253 0.000033 BFGS: 54 15:55:04 -103.333253 0.000036 BFGS: 55 15:55:04 -103.333253 0.000022 BFGS: 56 15:55:04 -103.333253 0.000006 BFGS: 57 15:55:04 -103.333253 0.000001 BFGS: 58 15:55:04 -103.333253 0.000000 BFGS: 59 15:55:04 -103.333253 0.000000 BFGS: 60 15:55:04 -103.333253 0.000000 BFGS: 61 15:55:04 -103.333253 0.000000 Minimization converged after 61 steps. Maximum force component: 7.611418406140708e-09 eV/Angstrom Maximum stress component: 1.429837223173595e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.64610279e-01 0.00000000e+00] [3.43963409e-16 3.27130242e-01 5.00000000e-01] [1.79009864e-01 2.23023068e-01 8.93262871e-01] [8.20990136e-01 2.23023068e-01 1.06737129e-01] [4.90199139e-01 2.75573402e-01 6.34904808e-01] [5.09800861e-01 2.75573402e-01 3.65095192e-01] [6.72284613e-01 7.70612781e-01 3.78443600e-01] [3.27715387e-01 7.70612781e-01 6.21556400e-01] [6.81090882e-01 7.20172172e-03 8.63699771e-01] [3.18909118e-01 7.20172172e-03 1.36300229e-01] [8.68167301e-01 4.24558758e-01 5.62454079e-01] [1.31832699e-01 4.24558758e-01 4.37545921e-01]] cellpar = Cell([[7.747010124826208, -9.250280329350523e-19, -0.12517932604368182], [-4.669503708955807e-19, 4.315372446803509, -1.7282357053533297e-18], [-8.08418915570645, -8.040180796507572e-19, 4.496412952251333]]) forces = [[-2.47050108e-29 2.28314034e-10 -9.14360165e-29] [-2.67160725e-28 2.46899479e-09 -9.88791813e-28] [-1.78391335e-09 -1.82071250e-09 4.62066730e-09] [ 1.78391335e-09 -1.82071250e-09 -4.62066730e-09] [-1.87390291e-09 -1.87600996e-09 1.75540005e-10] [ 1.87390291e-09 -1.87600996e-09 -1.75540005e-10] [ 3.49776140e-09 7.61141841e-09 1.15954052e-09] [-3.49776140e-09 7.61141841e-09 -1.15954052e-09] [ 3.27949270e-09 1.37904957e-09 5.04946560e-09] [-3.27949270e-09 1.37904957e-09 -5.04946560e-09] [ 4.65753969e-09 -6.64239841e-09 -5.23871611e-09] [-4.65753969e-09 -6.64239841e-09 5.23871611e-09]] stress = [ 1.42983722e-10 -6.01251026e-11 5.91597101e-11 2.46866105e-30 1.94865968e-11 1.65082493e-29] energy per atom = -8.611104387630766 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0