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 14:56:21 -102.670603 4.358960 BFGS: 1 14:56:21 -103.074176 1.434904 BFGS: 2 14:56:21 -103.190019 0.544882 BFGS: 3 14:56:21 -103.211006 0.394589 BFGS: 4 14:56:21 -103.223688 0.348115 BFGS: 5 14:56:21 -103.232162 0.345499 BFGS: 6 14:56:22 -103.249334 0.327622 BFGS: 7 14:56:22 -103.263324 0.291581 BFGS: 8 14:56:22 -103.277681 0.266074 BFGS: 9 14:56:22 -103.290633 0.339230 BFGS: 10 14:56:22 -103.302441 0.351721 BFGS: 11 14:56:22 -103.311909 0.260167 BFGS: 12 14:56:22 -103.319857 0.227909 BFGS: 13 14:56:22 -103.324877 0.194218 BFGS: 14 14:56:22 -103.327978 0.114501 BFGS: 15 14:56:22 -103.329673 0.092242 BFGS: 16 14:56:22 -103.330539 0.068668 BFGS: 17 14:56:22 -103.331050 0.060455 BFGS: 18 14:56:22 -103.331455 0.062988 BFGS: 19 14:56:22 -103.331800 0.052630 BFGS: 20 14:56:22 -103.332072 0.035099 BFGS: 21 14:56:23 -103.332262 0.031173 BFGS: 22 14:56:23 -103.332372 0.022406 BFGS: 23 14:56:23 -103.332432 0.022343 BFGS: 24 14:56:23 -103.332473 0.022420 BFGS: 25 14:56:23 -103.332518 0.022362 BFGS: 26 14:56:23 -103.332580 0.023510 BFGS: 27 14:56:23 -103.332673 0.031654 BFGS: 28 14:56:23 -103.332806 0.044878 BFGS: 29 14:56:23 -103.332971 0.044600 BFGS: 30 14:56:23 -103.333111 0.032149 BFGS: 31 14:56:23 -103.333184 0.019995 BFGS: 32 14:56:23 -103.333207 0.009172 BFGS: 33 14:56:24 -103.333215 0.008437 BFGS: 34 14:56:24 -103.333220 0.008061 BFGS: 35 14:56:24 -103.333225 0.007192 BFGS: 36 14:56:24 -103.333233 0.007125 BFGS: 37 14:56:24 -103.333241 0.008620 BFGS: 38 14:56:24 -103.333247 0.005542 BFGS: 39 14:56:24 -103.333249 0.002491 BFGS: 40 14:56:24 -103.333250 0.002222 BFGS: 41 14:56:24 -103.333250 0.002025 BFGS: 42 14:56:24 -103.333250 0.002671 BFGS: 43 14:56:24 -103.333251 0.002899 BFGS: 44 14:56:24 -103.333252 0.001972 BFGS: 45 14:56:24 -103.333253 0.000740 BFGS: 46 14:56:24 -103.333253 0.000423 BFGS: 47 14:56:24 -103.333253 0.000364 BFGS: 48 14:56:24 -103.333253 0.000203 BFGS: 49 14:56:24 -103.333253 0.000076 BFGS: 50 14:56:25 -103.333253 0.000034 BFGS: 51 14:56:25 -103.333253 0.000024 BFGS: 52 14:56:25 -103.333253 0.000024 BFGS: 53 14:56:25 -103.333253 0.000033 BFGS: 54 14:56:25 -103.333253 0.000036 BFGS: 55 14:56:25 -103.333253 0.000022 BFGS: 56 14:56:25 -103.333253 0.000006 BFGS: 57 14:56:25 -103.333253 0.000001 BFGS: 58 14:56:25 -103.333253 0.000000 BFGS: 59 14:56:25 -103.333253 0.000000 BFGS: 60 14:56:25 -103.333253 0.000000 BFGS: 61 14:56:25 -103.333253 0.000000 Minimization converged after 61 steps. Maximum force component: 7.61150668101423e-09 eV/Angstrom Maximum stress component: 1.4298373590743983e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0.86461028 0. ] [1. 0.32713024 0.5 ] [0.17900986 0.22302307 0.89326287] [0.82099014 0.22302307 0.10673713] [0.49019914 0.2755734 0.63490481] [0.50980086 0.2755734 0.36509519] [0.67228461 0.77061278 0.3784436 ] [0.32771539 0.77061278 0.6215564 ] [0.68109088 0.00720172 0.86369977] [0.31890912 0.00720172 0.13630023] [0.8681673 0.42455876 0.56245408] [0.1318327 0.42455876 0.43754592]] cellpar = Cell([[7.747010124826207, 2.424503760513991e-18, -0.1251793260438155], [1.3353092409465433e-18, 4.31537244680351, -4.147471704261548e-18], [-8.084189155706373, -6.7456497057191325e-18, 4.496412952251471]]) forces = [[ 7.06793825e-29 2.28417396e-10 -2.19530226e-28] [ 7.63964403e-28 2.46893441e-09 -2.37287412e-27] [-1.78387499e-09 -1.82071855e-09 4.62074158e-09] [ 1.78387499e-09 -1.82071855e-09 -4.62074158e-09] [-1.87390963e-09 -1.87610716e-09 1.75660144e-10] [ 1.87390963e-09 -1.87610716e-09 -1.75660144e-10] [ 3.49775090e-09 7.61150668e-09 1.15952631e-09] [-3.49775090e-09 7.61150668e-09 -1.15952631e-09] [ 3.27957161e-09 1.37900547e-09 5.04945433e-09] [-3.27957161e-09 1.37900547e-09 -5.04945433e-09] [ 4.65751224e-09 -6.64235968e-09 -5.23869657e-09] [-4.65751224e-09 -6.64235968e-09 5.23869657e-09]] stress = [ 1.42983736e-10 -6.01240173e-11 5.91592781e-11 -7.05910232e-30 1.94855585e-11 -4.72076141e-29] energy per atom = -8.611104387630773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0