element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_120_ehi_i Parameter names: ['a', 'c/a', 'x1', 'x2', '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: ['10.2025', '0.84391081', '0.75058335', '0.35573744', '0.68538494', '0.00035552703', '0.2502278', '0.14458054', '0.35501096', '0.18755014'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[7.5058335e-01 2.5058335e-01 0.0000000e+00] [8.5573744e-01 8.5573744e-01 2.5000000e-01] [1.8538494e-01 3.5552703e-04 5.0022780e-01] [6.4458054e-01 3.5501096e-01 4.3755014e-01]] spacegroup = 120 cell = [[10.2025, 0, 0], [0, 10.2025, 0], [0, 0, 8.61]] ========================================= Step Time Energy fmax BFGS: 0 16:10:09 -317.394381 0.935663 BFGS: 1 16:10:10 -317.548889 0.591184 BFGS: 2 16:10:10 -317.589990 0.529420 BFGS: 3 16:10:10 -317.619018 0.483731 BFGS: 4 16:10:10 -317.656132 0.427321 BFGS: 5 16:10:11 -317.685784 0.390260 BFGS: 6 16:10:11 -317.722386 0.356373 BFGS: 7 16:10:11 -317.760824 0.336612 BFGS: 8 16:10:11 -317.800867 0.339125 BFGS: 9 16:10:11 -317.841683 0.330456 BFGS: 10 16:10:12 -317.882251 0.308522 BFGS: 11 16:10:12 -317.920808 0.278870 BFGS: 12 16:10:12 -317.956143 0.243868 BFGS: 13 16:10:12 -317.987300 0.216144 BFGS: 14 16:10:12 -318.013437 0.182508 BFGS: 15 16:10:12 -318.033832 0.141408 BFGS: 16 16:10:12 -318.047880 0.093761 BFGS: 17 16:10:12 -318.055110 0.042422 BFGS: 18 16:10:12 -318.056494 0.040754 BFGS: 19 16:10:12 -318.057879 0.044614 BFGS: 20 16:10:12 -318.062640 0.087360 BFGS: 21 16:10:12 -318.072201 0.173552 BFGS: 22 16:10:12 -318.099659 0.347449 BFGS: 23 16:10:12 -318.130695 0.475859 BFGS: 24 16:10:12 -318.164426 0.579319 BFGS: 25 16:10:12 -318.200267 0.662177 BFGS: 26 16:10:13 -318.239146 0.723346 BFGS: 27 16:10:13 -318.278300 0.754977 BFGS: 28 16:10:13 -318.316266 0.762906 BFGS: 29 16:10:13 -318.355917 0.757593 BFGS: 30 16:10:13 -318.398114 0.744528 BFGS: 31 16:10:13 -318.443024 0.726599 BFGS: 32 16:10:13 -318.490568 0.705369 BFGS: 33 16:10:13 -318.540568 0.681695 BFGS: 34 16:10:13 -318.592806 0.656034 BFGS: 35 16:10:13 -318.647036 0.628604 BFGS: 36 16:10:13 -318.702583 0.607091 BFGS: 37 16:10:14 -318.759099 0.593849 BFGS: 38 16:10:14 -318.816282 0.576882 BFGS: 39 16:10:14 -318.874088 0.556500 BFGS: 40 16:10:14 -318.932296 0.532449 BFGS: 41 16:10:15 -318.990562 0.504537 BFGS: 42 16:10:15 -319.048473 0.472581 BFGS: 43 16:10:15 -319.105557 0.436385 BFGS: 44 16:10:15 -319.161289 0.395712 BFGS: 45 16:10:15 -319.215080 0.350264 BFGS: 46 16:10:16 -319.266275 0.299640 BFGS: 47 16:10:16 -319.314144 0.250686 BFGS: 48 16:10:16 -319.357877 0.245750 BFGS: 49 16:10:16 -319.396607 0.240787 BFGS: 50 16:10:16 -319.429552 0.236386 BFGS: 51 16:10:16 -319.456887 0.234265 BFGS: 52 16:10:16 -319.476541 0.236005 BFGS: 53 16:10:16 -319.525852 0.261228 BFGS: 54 16:10:17 -319.587222 0.306154 BFGS: 55 16:10:17 -319.652376 0.354130 BFGS: 56 16:10:17 -319.716899 0.401329 BFGS: 57 16:10:17 -319.781976 0.445093 BFGS: 58 16:10:17 -319.863571 0.444007 BFGS: 59 16:10:17 -319.989267 0.345563 BFGS: 60 16:10:18 -320.080704 0.186221 BFGS: 61 16:10:18 -320.102047 0.170767 BFGS: 62 16:10:18 -320.119339 0.143578 BFGS: 63 16:10:18 -320.134439 0.125757 BFGS: 64 16:10:19 -320.147628 0.105183 BFGS: 65 16:10:19 -320.159168 0.094059 BFGS: 66 16:10:19 -320.168699 0.081870 BFGS: 67 16:10:19 -320.176278 0.068721 BFGS: 68 16:10:20 -320.181584 0.050880 BFGS: 69 16:10:20 -320.184399 0.033090 BFGS: 70 16:10:20 -320.185136 0.038463 BFGS: 71 16:10:20 -320.186452 0.033137 BFGS: 72 16:10:20 -320.187274 0.022968 BFGS: 73 16:10:20 -320.187437 0.025337 BFGS: 74 16:10:21 -320.187520 0.029204 BFGS: 75 16:10:21 -320.187587 0.031204 BFGS: 76 16:10:21 -320.187654 0.031346 BFGS: 77 16:10:21 -320.187749 0.029823 BFGS: 78 16:10:21 -320.187922 0.026147 BFGS: 79 16:10:21 -320.188252 0.035960 BFGS: 80 16:10:22 -320.188843 0.046480 BFGS: 81 16:10:22 -320.189720 0.051342 BFGS: 82 16:10:22 -320.190617 0.042088 BFGS: 83 16:10:22 -320.191119 0.021899 BFGS: 84 16:10:22 -320.191250 0.007138 BFGS: 85 16:10:22 -320.191267 0.001818 BFGS: 86 16:10:22 -320.191269 0.000340 BFGS: 87 16:10:22 -320.191269 0.000061 BFGS: 88 16:10:22 -320.191269 0.000032 BFGS: 89 16:10:22 -320.191269 0.000012 BFGS: 90 16:10:22 -320.191269 0.000002 BFGS: 91 16:10:23 -320.191269 0.000000 BFGS: 92 16:10:23 -320.191269 0.000000 BFGS: 93 16:10:23 -320.191269 0.000000 Minimization converged after 93 steps. Maximum force component: 2.6508508201017467e-09 eV/Angstrom Maximum stress component: 1.1717039478243105e-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', '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 = [[8.09238136e-01 3.09238136e-01 0.00000000e+00] [1.90761864e-01 6.90761864e-01 0.00000000e+00] [3.09238136e-01 1.90761864e-01 1.23277460e-33] [6.90761864e-01 8.09238136e-01 3.65266548e-33] [8.09238136e-01 6.90761864e-01 5.00000000e-01] [1.90761864e-01 3.09238136e-01 5.00000000e-01] [3.09238136e-01 8.09238136e-01 5.00000000e-01] [6.90761864e-01 1.90761864e-01 5.00000000e-01] [8.36016219e-01 8.36016219e-01 2.50000000e-01] [1.63983781e-01 1.63983781e-01 2.50000000e-01] [8.36016219e-01 1.63983781e-01 7.50000000e-01] [1.63983781e-01 8.36016219e-01 7.50000000e-01] [3.36016219e-01 3.36016219e-01 7.50000000e-01] [6.63983781e-01 6.63983781e-01 7.50000000e-01] [3.36016219e-01 6.63983781e-01 2.50000000e-01] [6.63983781e-01 3.36016219e-01 2.50000000e-01] [1.78009405e-01 4.21533057e-02 5.35876077e-01] [8.21990595e-01 9.57846694e-01 5.35876077e-01] [4.21533057e-02 8.21990595e-01 4.64123923e-01] [9.57846694e-01 1.78009405e-01 4.64123923e-01] [1.78009405e-01 9.57846694e-01 3.58760769e-02] [8.21990595e-01 4.21533057e-02 3.58760769e-02] [4.21533057e-02 1.78009405e-01 9.64123923e-01] [9.57846694e-01 8.21990595e-01 9.64123923e-01] [6.78009405e-01 5.42153306e-01 3.58760769e-02] [3.21990595e-01 4.57846694e-01 3.58760769e-02] [5.42153306e-01 3.21990595e-01 9.64123923e-01] [4.57846694e-01 6.78009405e-01 9.64123923e-01] [6.78009405e-01 4.57846694e-01 5.35876077e-01] [3.21990595e-01 5.42153306e-01 5.35876077e-01] [5.42153306e-01 6.78009405e-01 4.64123923e-01] [4.57846694e-01 3.21990595e-01 4.64123923e-01] [6.19988908e-01 3.28904540e-01 4.37263152e-01] [3.80011092e-01 6.71095460e-01 4.37263152e-01] [3.28904540e-01 3.80011092e-01 5.62736848e-01] [6.71095460e-01 6.19988908e-01 5.62736848e-01] [6.19988908e-01 6.71095460e-01 9.37263152e-01] [3.80011092e-01 3.28904540e-01 9.37263152e-01] [3.28904540e-01 6.19988908e-01 6.27368481e-02] [6.71095460e-01 3.80011092e-01 6.27368481e-02] [1.19988908e-01 8.28904540e-01 9.37263152e-01] [8.80011092e-01 1.71095460e-01 9.37263152e-01] [8.28904540e-01 8.80011092e-01 6.27368481e-02] [1.71095460e-01 1.19988908e-01 6.27368481e-02] [1.19988908e-01 1.71095460e-01 4.37263152e-01] [8.80011092e-01 8.28904540e-01 4.37263152e-01] [8.28904540e-01 1.19988908e-01 5.62736848e-01] [1.71095460e-01 8.80011092e-01 5.62736848e-01]] cellpar = Cell([[9.985204030764448, -3.839263937917671e-36, -2.0469246301304329e-38], [-3.273201980476485e-36, 9.985204030764454, -1.1320741072415667e-17], [4.819587911247594e-36, -1.748148792307359e-15, 8.436271888110056]]) forces = [[ 2.50184899e-10 2.50184899e-10 -2.78656246e-28] [-2.50184899e-10 -2.50184899e-10 2.81151888e-28] [ 2.50184899e-10 -2.50184899e-10 2.83647530e-28] [-2.50184899e-10 2.50184899e-10 -2.84063470e-28] [ 2.50184899e-10 -2.50184899e-10 2.84895351e-28] [-2.50184899e-10 2.50184899e-10 -2.83647530e-28] [ 2.50184899e-10 2.50184899e-10 -2.86975053e-28] [-2.50184899e-10 -2.50184899e-10 2.83647530e-28] [-1.18792827e-09 -1.18792827e-09 1.34681558e-27] [ 1.18792827e-09 1.18792827e-09 -1.34847934e-27] [-1.18792827e-09 1.18792827e-09 -1.35222281e-27] [ 1.18792827e-09 -1.18792827e-09 1.34099242e-27] [-1.18792827e-09 -1.18792827e-09 1.34764746e-27] [ 1.18792827e-09 1.18792827e-09 -1.34639964e-27] [-1.18792827e-09 1.18792827e-09 -1.34764746e-27] [ 1.18792827e-09 -1.18792827e-09 1.34016054e-27] [ 1.00763007e-09 -9.65590208e-10 2.65085082e-09] [-1.00763007e-09 9.65590208e-10 2.65085082e-09] [-9.65590208e-10 -1.00763007e-09 -2.65085082e-09] [ 9.65590208e-10 1.00763007e-09 -2.65085082e-09] [ 1.00763007e-09 9.65590208e-10 2.65085082e-09] [-1.00763007e-09 -9.65590208e-10 2.65085082e-09] [-9.65590208e-10 1.00763007e-09 -2.65085082e-09] [ 9.65590208e-10 -1.00763007e-09 -2.65085082e-09] [ 1.00763007e-09 -9.65590208e-10 2.65085082e-09] [-1.00763007e-09 9.65590208e-10 2.65085082e-09] [-9.65590208e-10 -1.00763007e-09 -2.65085082e-09] [ 9.65590208e-10 1.00763007e-09 -2.65085082e-09] [ 1.00763007e-09 9.65590208e-10 2.65085082e-09] [-1.00763007e-09 -9.65590208e-10 2.65085082e-09] [-9.65590208e-10 1.00763007e-09 -2.65085082e-09] [ 9.65590208e-10 -1.00763007e-09 -2.65085082e-09] [ 9.97802781e-10 -2.27244609e-09 -1.13043583e-09] [-9.97802781e-10 2.27244609e-09 -1.13043583e-09] [-2.27244609e-09 -9.97802781e-10 1.13043583e-09] [ 2.27244609e-09 9.97802781e-10 1.13043583e-09] [ 9.97802781e-10 2.27244609e-09 -1.13043583e-09] [-9.97802781e-10 -2.27244609e-09 -1.13043583e-09] [-2.27244609e-09 9.97802781e-10 1.13043583e-09] [ 2.27244609e-09 -9.97802781e-10 1.13043583e-09] [ 9.97802781e-10 -2.27244609e-09 -1.13043583e-09] [-9.97802781e-10 2.27244609e-09 -1.13043583e-09] [-2.27244609e-09 -9.97802781e-10 1.13043583e-09] [ 2.27244609e-09 9.97802781e-10 1.13043583e-09] [ 9.97802781e-10 2.27244609e-09 -1.13043583e-09] [-9.97802781e-10 -2.27244609e-09 -1.13043583e-09] [-2.27244609e-09 9.97802781e-10 1.13043583e-09] [ 2.27244609e-09 -9.97802781e-10 1.13043583e-09]] stress = [-1.17170395e-10 -1.17170395e-10 -3.30572177e-11 -2.35932016e-26 4.68233979e-33 -9.86427830e-50] energy per atom = -6.670651437973483 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0