element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 17:12:32 -656.759969 1.641065 BFGS: 1 17:12:32 -657.481054 0.992030 BFGS: 2 17:12:32 -657.815379 0.438168 BFGS: 3 17:12:33 -657.891688 0.281285 BFGS: 4 17:12:33 -657.918873 0.282036 BFGS: 5 17:12:33 -657.942719 0.264685 BFGS: 6 17:12:33 -657.978258 0.293950 BFGS: 7 17:12:33 -658.022567 0.278150 BFGS: 8 17:12:34 -658.070237 0.346987 BFGS: 9 17:12:34 -658.111156 0.320719 BFGS: 10 17:12:34 -658.142889 0.193263 BFGS: 11 17:12:34 -658.154815 0.151579 BFGS: 12 17:12:35 -658.157529 0.142915 BFGS: 13 17:12:35 -658.158874 0.136722 BFGS: 14 17:12:35 -658.160348 0.134620 BFGS: 15 17:12:36 -658.163619 0.138407 BFGS: 16 17:12:36 -658.166090 0.148771 BFGS: 17 17:12:36 -658.172064 0.166146 BFGS: 18 17:12:36 -658.179521 0.181907 BFGS: 19 17:12:37 -658.185924 0.192817 BFGS: 20 17:12:37 -658.192823 0.200525 BFGS: 21 17:12:37 -658.205559 0.206608 BFGS: 22 17:12:37 -658.212602 0.210846 BFGS: 23 17:12:38 -658.225243 0.214019 BFGS: 24 17:12:38 -658.232503 0.216470 BFGS: 25 17:12:38 -658.240958 0.218351 BFGS: 26 17:12:38 -658.248326 0.219681 BFGS: 27 17:12:39 -658.256569 0.220727 BFGS: 28 17:12:39 -658.263353 0.221250 BFGS: 29 17:12:39 -658.271598 0.221586 BFGS: 30 17:12:40 -658.278141 0.221446 BFGS: 31 17:12:40 -658.284445 0.220953 BFGS: 32 17:12:40 -658.290696 0.220129 BFGS: 33 17:12:40 -658.298235 0.219158 BFGS: 34 17:12:41 -658.304046 0.217699 BFGS: 35 17:12:41 -658.309774 0.215886 BFGS: 36 17:12:41 -658.318089 0.213722 BFGS: 37 17:12:41 -658.334543 0.211933 BFGS: 38 17:12:42 -658.342571 0.209318 BFGS: 39 17:12:42 -658.347796 0.206252 BFGS: 40 17:12:42 -658.352744 0.202805 BFGS: 41 17:12:42 -658.357516 0.198969 BFGS: 42 17:12:43 -658.362104 0.194752 BFGS: 43 17:12:43 -658.367897 0.190292 BFGS: 44 17:12:43 -658.372037 0.185371 BFGS: 45 17:12:43 -658.376230 0.180037 BFGS: 46 17:12:43 -658.380081 0.174317 BFGS: 47 17:12:44 -658.384039 0.168224 BFGS: 48 17:12:44 -658.387575 0.161724 BFGS: 49 17:12:44 -658.396403 0.154877 BFGS: 50 17:12:44 -658.399697 0.147623 BFGS: 51 17:12:44 -658.405461 0.140147 BFGS: 52 17:12:45 -658.408117 0.132207 BFGS: 53 17:12:45 -658.411200 0.123778 BFGS: 54 17:12:45 -658.414083 0.114909 BFGS: 55 17:12:45 -658.417725 0.105681 BFGS: 56 17:12:45 -658.420011 0.096022 BFGS: 57 17:12:45 -658.421914 0.085701 BFGS: 58 17:12:46 -658.423615 0.078266 BFGS: 59 17:12:46 -658.425320 0.081171 BFGS: 60 17:12:46 -658.426769 0.084058 BFGS: 61 17:12:46 -658.431032 0.086917 BFGS: 62 17:12:47 -658.432352 0.089607 BFGS: 63 17:12:47 -658.433785 0.091793 BFGS: 64 17:12:47 -658.435656 0.091288 BFGS: 65 17:12:47 -658.438798 0.086409 BFGS: 66 17:12:47 -658.441141 0.080615 BFGS: 67 17:12:48 -658.439363 0.074353 BFGS: 68 17:12:48 -658.436972 0.065502 BFGS: 69 17:12:48 -658.442366 0.064027 BFGS: 70 17:12:48 -658.445293 0.064798 BFGS: 71 17:12:49 -658.451686 0.063838 BFGS: 72 17:12:49 -658.454956 0.062292 BFGS: 73 17:12:49 -658.457872 0.060334 BFGS: 74 17:12:50 -658.460528 0.058014 BFGS: 75 17:12:50 -658.463141 0.055393 BFGS: 76 17:12:50 -658.466905 0.052436 BFGS: 77 17:12:50 -658.469078 0.049307 BFGS: 78 17:12:51 -658.471187 0.045838 BFGS: 79 17:12:51 -658.473085 0.042129 BFGS: 80 17:12:51 -658.474862 0.038110 BFGS: 81 17:12:52 -658.476311 0.033801 BFGS: 82 17:12:52 -658.477879 0.029151 BFGS: 83 17:12:52 -658.481807 0.024152 BFGS: 84 17:12:52 -658.484140 0.018854 BFGS: 85 17:12:52 -658.484455 0.012905 BFGS: 86 17:12:53 -658.484695 0.006198 BFGS: 87 17:12:53 -658.484714 0.003924 BFGS: 88 17:12:54 -658.484714 0.002125 BFGS: 89 17:12:54 -658.484773 0.000929 BFGS: 90 17:12:55 -658.484775 0.000387 BFGS: 91 17:12:55 -658.484749 0.000128 BFGS: 92 17:12:55 -658.484767 0.000075 BFGS: 93 17:12:56 -658.484758 0.000038 BFGS: 94 17:12:56 -658.484752 0.000009 BFGS: 95 17:12:56 -658.484761 0.000003 BFGS: 96 17:12:56 -658.484774 0.000001 BFGS: 97 17:12:56 -658.484769 0.000001 BFGS: 98 17:12:57 -658.484758 0.000001 BFGS: 99 17:12:57 -658.484775 0.000001 BFGS: 100 17:12:57 -658.484767 0.000001 BFGS: 101 17:12:57 -658.484757 0.000001 BFGS: 102 17:12:57 -658.484770 0.000000 BFGS: 103 17:12:57 -658.484772 0.000000 BFGS: 104 17:12:57 -658.484772 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-658.484770 0.000000 BFGS: 9984 17:18:45 -658.484770 0.000000 BFGS: 9985 17:18:45 -658.484771 0.000000 BFGS: 9986 17:18:45 -658.484771 0.000000 BFGS: 9987 17:18:45 -658.484771 0.000000 BFGS: 9988 17:18:45 -658.484767 0.000000 BFGS: 9989 17:18:45 -658.484770 0.000000 BFGS: 9990 17:18:45 -658.484771 0.000000 BFGS: 9991 17:18:45 -658.484771 0.000000 BFGS: 9992 17:18:45 -658.484771 0.000000 BFGS: 9993 17:18:45 -658.484769 0.000000 BFGS: 9994 17:18:45 -658.484770 0.000000 BFGS: 9995 17:18:45 -658.484768 0.000000 BFGS: 9996 17:18:45 -658.484771 0.000000 BFGS: 9997 17:18:45 -658.484770 0.000000 BFGS: 9998 17:18:45 -658.484770 0.000000 BFGS: 9999 17:18:45 -658.484770 0.000000 BFGS: 10000 17:18:45 -658.484771 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.6605238411022254e-08 eV/Angstrom Maximum stress component: 2.4801508535151712e-09 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.45803612e-01 0.00000000e+00 0.00000000e+00] [2.54196388e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 2.54196388e-01 1.96190411e-32] [1.00000000e+00 7.45803612e-01 2.55146621e-32] [2.45803612e-01 5.00000000e-01 5.00000000e-01] [7.54196388e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.54196388e-01 5.00000000e-01] [5.00000000e-01 2.45803612e-01 5.00000000e-01] [3.60770804e-01 3.60770804e-01 2.37695234e-01] [6.39229196e-01 6.39229196e-01 2.37695234e-01] [3.60770804e-01 6.39229196e-01 7.62304766e-01] [6.39229196e-01 3.60770804e-01 7.62304766e-01] [8.60770804e-01 8.60770804e-01 7.37695234e-01] [1.39229196e-01 1.39229196e-01 7.37695234e-01] [8.60770804e-01 1.39229196e-01 2.62304766e-01] [1.39229196e-01 8.60770804e-01 2.62304766e-01] [5.84080065e-01 8.33000713e-01 8.04778342e-01] [4.15919935e-01 1.66999287e-01 8.04778342e-01] [8.33000713e-01 4.15919935e-01 1.95221658e-01] [1.66999287e-01 5.84080065e-01 1.95221658e-01] [4.15919935e-01 8.33000713e-01 1.95221658e-01] [5.84080065e-01 1.66999287e-01 1.95221658e-01] [1.66999287e-01 4.15919935e-01 8.04778342e-01] [8.33000713e-01 5.84080065e-01 8.04778342e-01] [8.40800651e-02 3.33000713e-01 3.04778342e-01] [9.15919935e-01 6.66999287e-01 3.04778342e-01] [3.33000713e-01 9.15919935e-01 6.95221658e-01] [6.66999287e-01 8.40800651e-02 6.95221658e-01] [9.15919935e-01 3.33000713e-01 6.95221658e-01] [8.40800651e-02 6.66999287e-01 6.95221658e-01] [6.66999287e-01 9.15919935e-01 3.04778342e-01] [3.33000713e-01 8.40800651e-02 3.04778342e-01] [4.45469099e-01 7.80893677e-01 6.94930390e-01] [5.54530901e-01 2.19106323e-01 6.94930390e-01] [7.80893677e-01 5.54530901e-01 3.05069610e-01] [2.19106323e-01 4.45469099e-01 3.05069610e-01] [5.54530901e-01 7.80893677e-01 3.05069610e-01] [4.45469099e-01 2.19106323e-01 3.05069610e-01] [2.19106323e-01 5.54530901e-01 6.94930390e-01] [7.80893677e-01 4.45469099e-01 6.94930390e-01] [9.45469099e-01 2.80893677e-01 1.94930390e-01] [5.45309012e-02 7.19106323e-01 1.94930390e-01] [2.80893677e-01 5.45309012e-02 8.05069610e-01] [7.19106323e-01 9.45469099e-01 8.05069610e-01] [5.45309012e-02 2.80893677e-01 8.05069610e-01] [9.45469099e-01 7.19106323e-01 8.05069610e-01] [7.19106323e-01 5.45309012e-02 1.94930390e-01] [2.80893677e-01 9.45469099e-01 1.94930390e-01]] cellpar = Cell([[9.271867264156512, 1.1594196120269001e-36, 2.0011825699530025e-39], [-1.3839211288476533e-36, 9.271867264156494, 3.76528915730571e-18], [-3.248955453746994e-38, 3.425745021057439e-18, 7.774776073161365]]) forces = [[-4.24766984e-09 -2.74283010e-29 -1.20553761e-47] [ 4.24766984e-09 5.31158566e-46 9.16790826e-49] [-5.85137088e-29 4.24766984e-09 1.72497133e-27] [ 1.82855340e-29 -4.24766984e-09 -1.72497133e-27] [-4.24766984e-09 -5.31158566e-46 -9.16790826e-49] [ 4.24766984e-09 5.31158566e-46 9.16790826e-49] [-5.85137088e-29 4.24766984e-09 1.72497133e-27] [ 6.34008218e-46 -4.24766984e-09 -1.74950420e-27] [-3.26411671e-09 -3.26411671e-09 -3.66052384e-08] [ 3.26411671e-09 3.26411671e-09 -3.66052384e-08] [-3.26411671e-09 3.26411671e-09 3.66052384e-08] [ 3.26411671e-09 -3.26411671e-09 3.66052384e-08] [-3.26411671e-09 -3.26411671e-09 -3.66052384e-08] [ 3.26411671e-09 3.26411671e-09 -3.66052384e-08] [-3.26411671e-09 3.26411671e-09 3.66052384e-08] [ 3.26411671e-09 -3.26411671e-09 3.66052384e-08] [ 2.79392045e-08 -3.39564102e-08 3.31893652e-08] [-2.79392045e-08 3.39564102e-08 3.31893652e-08] [-3.39564102e-08 -2.79392045e-08 -3.31893652e-08] [ 3.39564102e-08 2.79392045e-08 -3.31893652e-08] [-2.79392045e-08 -3.39564102e-08 -3.31893652e-08] [ 2.79392045e-08 3.39564102e-08 -3.31893652e-08] [ 3.39564102e-08 -2.79392045e-08 3.31893652e-08] [-3.39564102e-08 2.79392045e-08 3.31893652e-08] [ 2.79392045e-08 -3.39564102e-08 3.31893652e-08] [-2.79392045e-08 3.39564102e-08 3.31893652e-08] [-3.39564102e-08 -2.79392045e-08 -3.31893652e-08] [ 3.39564102e-08 2.79392045e-08 -3.31893652e-08] [-2.79392045e-08 -3.39564102e-08 -3.31893652e-08] [ 2.79392045e-08 3.39564102e-08 -3.31893652e-08] [ 3.39564102e-08 -2.79392045e-08 3.31893652e-08] [-3.39564102e-08 2.79392045e-08 3.31893652e-08] [ 1.61496629e-10 8.55057402e-09 -2.54021353e-09] [-1.61496629e-10 -8.55057402e-09 -2.54021353e-09] [ 8.55057402e-09 -1.61496629e-10 2.54021353e-09] [-8.55057402e-09 1.61496629e-10 2.54021353e-09] [-1.61496629e-10 8.55057402e-09 2.54021353e-09] [ 1.61496629e-10 -8.55057402e-09 2.54021353e-09] [-8.55057402e-09 -1.61496629e-10 -2.54021353e-09] [ 8.55057402e-09 1.61496629e-10 -2.54021353e-09] [ 1.61496629e-10 8.55057402e-09 -2.54021353e-09] [-1.61496629e-10 -8.55057402e-09 -2.54021353e-09] [ 8.55057402e-09 -1.61496629e-10 2.54021353e-09] [-8.55057402e-09 1.61496629e-10 2.54021353e-09] [-1.61496629e-10 8.55057402e-09 2.54021353e-09] [ 1.61496629e-10 -8.55057402e-09 2.54021353e-09] [-8.55057402e-09 -1.61496629e-10 -2.54021353e-09] [ 8.55057402e-09 1.61496629e-10 -2.54021353e-09]] stress = [ 6.09711899e-10 6.09711899e-10 2.48015085e-09 -1.16731901e-25 7.00366416e-31 -2.69826565e-47] energy per atom = -13.71843271976393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0