element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:20:21 -359.522980 0.862979 BFGS: 1 16:20:21 -359.810210 0.858078 BFGS: 2 16:20:21 -360.174040 0.811736 BFGS: 3 16:20:21 -360.225074 0.810942 BFGS: 4 16:20:22 -360.374689 0.793987 BFGS: 5 16:20:22 -360.485607 0.774732 BFGS: 6 16:20:22 -360.580167 0.754910 BFGS: 7 16:20:22 -360.667038 0.734936 BFGS: 8 16:20:23 -360.750215 0.714912 BFGS: 9 16:20:23 -360.831585 0.694855 BFGS: 10 16:20:23 -360.912025 0.674758 BFGS: 11 16:20:23 -360.991918 0.654614 BFGS: 12 16:20:24 -361.071398 0.634416 BFGS: 13 16:20:25 -361.150469 0.614159 BFGS: 14 16:20:26 -361.229071 0.593841 BFGS: 15 16:20:26 -361.307106 0.573462 BFGS: 16 16:20:27 -361.384461 0.553021 BFGS: 17 16:20:27 -361.461009 0.532519 BFGS: 18 16:20:28 -361.536623 0.511957 BFGS: 19 16:20:28 -361.611167 0.491337 BFGS: 20 16:20:29 -361.684507 0.470660 BFGS: 21 16:20:29 -361.756506 0.449929 BFGS: 22 16:20:30 -361.827025 0.429144 BFGS: 23 16:20:30 -361.895926 0.408309 BFGS: 24 16:20:30 -361.963067 0.387426 BFGS: 25 16:20:31 -362.028308 0.366495 BFGS: 26 16:20:31 -362.091507 0.345520 BFGS: 27 16:20:32 -362.152520 0.324502 BFGS: 28 16:20:32 -362.211204 0.303444 BFGS: 29 16:20:32 -362.267414 0.282348 BFGS: 30 16:20:33 -362.321006 0.265142 BFGS: 31 16:20:33 -362.371832 0.252418 BFGS: 32 16:20:33 -362.419747 0.238751 BFGS: 33 16:20:34 -362.464601 0.224149 BFGS: 34 16:20:34 -362.506244 0.208612 BFGS: 35 16:20:34 -362.544523 0.192131 BFGS: 36 16:20:34 -362.579282 0.174682 BFGS: 37 16:20:34 -362.610360 0.156228 BFGS: 38 16:20:35 -362.637588 0.136706 BFGS: 39 16:20:35 -362.660787 0.116016 BFGS: 40 16:20:35 -362.679766 0.093995 BFGS: 41 16:20:35 -362.694311 0.070359 BFGS: 42 16:20:35 -362.704177 0.045622 BFGS: 43 16:20:35 -362.709083 0.028508 BFGS: 44 16:20:36 -362.710191 0.028141 BFGS: 45 16:20:36 -362.713527 0.024611 BFGS: 46 16:20:36 -362.715814 0.027159 BFGS: 47 16:20:37 -362.717273 0.029919 BFGS: 48 16:20:37 -362.718125 0.027383 BFGS: 49 16:20:37 -362.719276 0.019975 BFGS: 50 16:20:38 -362.720635 0.014192 BFGS: 51 16:20:38 -362.721545 0.006611 BFGS: 52 16:20:39 -362.721774 0.002973 BFGS: 53 16:20:39 -362.721795 0.001586 BFGS: 54 16:20:39 -362.721796 0.001467 BFGS: 55 16:20:39 -362.721797 0.000937 BFGS: 56 16:20:40 -362.721797 0.000300 BFGS: 57 16:20:40 -362.721798 0.000094 BFGS: 58 16:20:40 -362.721798 0.000049 BFGS: 59 16:20:40 -362.721798 0.000019 BFGS: 60 16:20:41 -362.721798 0.000003 BFGS: 61 16:20:41 -362.721798 0.000002 BFGS: 62 16:20:41 -362.721798 0.000001 BFGS: 63 16:20:41 -362.721798 0.000000 BFGS: 64 16:20:41 -362.721798 0.000000 BFGS: 65 16:20:42 -362.721798 0.000000 BFGS: 66 16:20:42 -362.721798 0.000000 BFGS: 67 16:20:42 -362.721798 0.000000 Minimization converged after 67 steps. Maximum force component: 6.173833949756871e-09 eV/Angstrom Maximum stress component: 3.653436960299992e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.85135707e-33 3.85185989e-33 3.85185989e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.09338208e-01 1.09338208e-01 1.09338208e-01] [8.90661792e-01 8.90661792e-01 1.09338208e-01] [8.90661792e-01 1.09338208e-01 8.90661792e-01] [1.09338208e-01 8.90661792e-01 8.90661792e-01] [6.09338208e-01 6.09338208e-01 6.09338208e-01] [3.90661792e-01 3.90661792e-01 6.09338208e-01] [3.90661792e-01 6.09338208e-01 3.90661792e-01] [6.09338208e-01 3.90661792e-01 3.90661792e-01] [6.80559419e-02 6.80559419e-02 2.92540282e-01] [9.31944058e-01 9.31944058e-01 2.92540282e-01] [9.31944058e-01 6.80559419e-02 7.07459718e-01] [6.80559419e-02 9.31944058e-01 7.07459718e-01] [2.92540282e-01 6.80559419e-02 6.80559419e-02] [2.92540282e-01 9.31944058e-01 9.31944058e-01] [7.07459718e-01 9.31944058e-01 6.80559419e-02] [7.07459718e-01 6.80559419e-02 9.31944058e-01] [6.80559419e-02 2.92540282e-01 6.80559419e-02] [9.31944058e-01 2.92540282e-01 9.31944058e-01] [6.80559419e-02 7.07459718e-01 9.31944058e-01] [9.31944058e-01 7.07459718e-01 6.80559419e-02] [5.68055942e-01 5.68055942e-01 7.92540282e-01] [4.31944058e-01 4.31944058e-01 7.92540282e-01] [4.31944058e-01 5.68055942e-01 2.07459718e-01] [5.68055942e-01 4.31944058e-01 2.07459718e-01] [7.92540282e-01 5.68055942e-01 5.68055942e-01] [7.92540282e-01 4.31944058e-01 4.31944058e-01] [2.07459718e-01 4.31944058e-01 5.68055942e-01] [2.07459718e-01 5.68055942e-01 4.31944058e-01] [5.68055942e-01 7.92540282e-01 5.68055942e-01] [4.31944058e-01 7.92540282e-01 4.31944058e-01] [5.68055942e-01 2.07459718e-01 4.31944058e-01] [4.31944058e-01 2.07459718e-01 5.68055942e-01] [5.21361833e-01 8.70317330e-01 7.36854037e-01] [4.78638167e-01 1.29682670e-01 7.36854037e-01] [4.78638167e-01 8.70317330e-01 2.63145963e-01] [5.21361833e-01 1.29682670e-01 2.63145963e-01] [7.36854037e-01 5.21361833e-01 8.70317330e-01] [7.36854037e-01 4.78638167e-01 1.29682670e-01] [2.63145963e-01 4.78638167e-01 8.70317330e-01] [2.63145963e-01 5.21361833e-01 1.29682670e-01] [8.70317330e-01 7.36854037e-01 5.21361833e-01] [1.29682670e-01 7.36854037e-01 4.78638167e-01] [8.70317330e-01 2.63145963e-01 4.78638167e-01] [1.29682670e-01 2.63145963e-01 5.21361833e-01] [8.70317330e-01 5.21361833e-01 7.36854037e-01] [1.29682670e-01 4.78638167e-01 7.36854037e-01] [8.70317330e-01 4.78638167e-01 2.63145963e-01] [1.29682670e-01 5.21361833e-01 2.63145963e-01] [5.21361833e-01 7.36854037e-01 8.70317330e-01] [4.78638167e-01 7.36854037e-01 1.29682670e-01] [4.78638167e-01 2.63145963e-01 8.70317330e-01] [5.21361833e-01 2.63145963e-01 1.29682670e-01] [7.36854037e-01 8.70317330e-01 5.21361833e-01] [7.36854037e-01 1.29682670e-01 4.78638167e-01] [2.63145963e-01 8.70317330e-01 4.78638167e-01] [2.63145963e-01 1.29682670e-01 5.21361833e-01] [2.13618330e-02 3.70317330e-01 2.36854037e-01] [9.78638167e-01 6.29682670e-01 2.36854037e-01] [9.78638167e-01 3.70317330e-01 7.63145963e-01] [2.13618330e-02 6.29682670e-01 7.63145963e-01] [2.36854037e-01 2.13618330e-02 3.70317330e-01] [2.36854037e-01 9.78638167e-01 6.29682670e-01] [7.63145963e-01 9.78638167e-01 3.70317330e-01] [7.63145963e-01 2.13618330e-02 6.29682670e-01] [3.70317330e-01 2.36854037e-01 2.13618330e-02] [6.29682670e-01 2.36854037e-01 9.78638167e-01] [3.70317330e-01 7.63145963e-01 9.78638167e-01] [6.29682670e-01 7.63145963e-01 2.13618330e-02] [3.70317330e-01 2.13618330e-02 2.36854037e-01] [6.29682670e-01 9.78638167e-01 2.36854037e-01] [3.70317330e-01 9.78638167e-01 7.63145963e-01] [6.29682670e-01 2.13618330e-02 7.63145963e-01] [2.13618330e-02 2.36854037e-01 3.70317330e-01] [9.78638167e-01 2.36854037e-01 6.29682670e-01] [9.78638167e-01 7.63145963e-01 3.70317330e-01] [2.13618330e-02 7.63145963e-01 6.29682670e-01] [2.36854037e-01 3.70317330e-01 2.13618330e-02] [2.36854037e-01 6.29682670e-01 9.78638167e-01] [7.63145963e-01 3.70317330e-01 9.78638167e-01] [7.63145963e-01 6.29682670e-01 2.13618330e-02]] cellpar = Cell([[12.17191247978758, 2.0589691337160947e-32, -6.777746908211777e-34], [6.184684264299252e-32, 12.17191247978758, 1.9229340423719569e-19], [9.145666428441405e-33, 1.9229340423738782e-19, 12.17191247978758]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.55360652e-09 -1.55360652e-09 -1.55360652e-09] [ 1.55360652e-09 1.55360652e-09 -1.55360652e-09] [ 1.55360652e-09 -1.55360652e-09 1.55360652e-09] [-1.55360652e-09 1.55360652e-09 1.55360652e-09] [-1.55360652e-09 -1.55360652e-09 -1.55360652e-09] [ 1.55360652e-09 1.55360652e-09 -1.55360652e-09] [ 1.55360652e-09 -1.55360652e-09 1.55360652e-09] [-1.55360652e-09 1.55360652e-09 1.55360652e-09] [-2.94253984e-09 -2.94253984e-09 6.17383395e-09] [ 2.94253984e-09 2.94253984e-09 6.17383395e-09] [ 2.94253984e-09 -2.94253984e-09 -6.17383395e-09] [-2.94253984e-09 2.94253984e-09 -6.17383395e-09] [ 6.17383395e-09 -2.94253984e-09 -2.94253984e-09] [ 6.17383395e-09 2.94253984e-09 2.94253984e-09] [-6.17383395e-09 2.94253984e-09 -2.94253984e-09] [-6.17383395e-09 -2.94253984e-09 2.94253984e-09] [-2.94253984e-09 6.17383395e-09 -2.94253984e-09] [ 2.94253984e-09 6.17383395e-09 2.94253984e-09] [-2.94253984e-09 -6.17383395e-09 2.94253984e-09] [ 2.94253984e-09 -6.17383395e-09 -2.94253984e-09] [-2.94253984e-09 -2.94253984e-09 6.17383395e-09] [ 2.94253984e-09 2.94253984e-09 6.17383395e-09] [ 2.94253984e-09 -2.94253984e-09 -6.17383395e-09] [-2.94253984e-09 2.94253984e-09 -6.17383395e-09] [ 6.17383395e-09 -2.94253984e-09 -2.94253984e-09] [ 6.17383395e-09 2.94253984e-09 2.94253984e-09] [-6.17383395e-09 2.94253984e-09 -2.94253984e-09] [-6.17383395e-09 -2.94253984e-09 2.94253984e-09] [-2.94253984e-09 6.17383395e-09 -2.94253984e-09] [ 2.94253984e-09 6.17383395e-09 2.94253984e-09] [-2.94253984e-09 -6.17383395e-09 2.94253984e-09] [ 2.94253984e-09 -6.17383395e-09 -2.94253984e-09] [-1.09960761e-09 -5.09980795e-10 2.64350096e-09] [ 1.09960761e-09 5.09980795e-10 2.64350096e-09] [ 1.09960761e-09 -5.09980795e-10 -2.64350096e-09] [-1.09960761e-09 5.09980795e-10 -2.64350096e-09] [ 2.64350096e-09 -1.09960761e-09 -5.09980795e-10] [ 2.64350096e-09 1.09960761e-09 5.09980795e-10] [-2.64350096e-09 1.09960761e-09 -5.09980795e-10] [-2.64350096e-09 -1.09960761e-09 5.09980795e-10] [-5.09980795e-10 2.64350096e-09 -1.09960761e-09] [ 5.09980795e-10 2.64350096e-09 1.09960761e-09] [-5.09980795e-10 -2.64350096e-09 1.09960761e-09] [ 5.09980795e-10 -2.64350096e-09 -1.09960761e-09] [-5.09980795e-10 -1.09960761e-09 2.64350096e-09] [ 5.09980795e-10 1.09960761e-09 2.64350096e-09] [-5.09980795e-10 1.09960761e-09 -2.64350096e-09] [ 5.09980795e-10 -1.09960761e-09 -2.64350096e-09] [-1.09960761e-09 2.64350096e-09 -5.09980795e-10] [ 1.09960761e-09 2.64350096e-09 5.09980795e-10] [ 1.09960761e-09 -2.64350096e-09 -5.09980795e-10] [-1.09960761e-09 -2.64350096e-09 5.09980795e-10] [ 2.64350096e-09 -5.09980795e-10 -1.09960761e-09] [ 2.64350096e-09 5.09980795e-10 1.09960761e-09] [-2.64350096e-09 -5.09980795e-10 1.09960761e-09] [-2.64350096e-09 5.09980795e-10 -1.09960761e-09] [-1.09960761e-09 -5.09980795e-10 2.64350096e-09] [ 1.09960761e-09 5.09980795e-10 2.64350096e-09] [ 1.09960761e-09 -5.09980795e-10 -2.64350096e-09] [-1.09960761e-09 5.09980795e-10 -2.64350096e-09] [ 2.64350096e-09 -1.09960761e-09 -5.09980795e-10] [ 2.64350096e-09 1.09960761e-09 5.09980795e-10] [-2.64350096e-09 1.09960761e-09 -5.09980795e-10] [-2.64350096e-09 -1.09960761e-09 5.09980795e-10] [-5.09980795e-10 2.64350096e-09 -1.09960761e-09] [ 5.09980795e-10 2.64350096e-09 1.09960761e-09] [-5.09980795e-10 -2.64350096e-09 1.09960761e-09] [ 5.09980795e-10 -2.64350096e-09 -1.09960761e-09] [-5.09980795e-10 -1.09960761e-09 2.64350096e-09] [ 5.09980795e-10 1.09960761e-09 2.64350096e-09] [-5.09980795e-10 1.09960761e-09 -2.64350096e-09] [ 5.09980795e-10 -1.09960761e-09 -2.64350096e-09] [-1.09960761e-09 2.64350096e-09 -5.09980795e-10] [ 1.09960761e-09 2.64350096e-09 5.09980795e-10] [ 1.09960761e-09 -2.64350096e-09 -5.09980795e-10] [-1.09960761e-09 -2.64350096e-09 5.09980795e-10] [ 2.64350096e-09 -5.09980795e-10 -1.09960761e-09] [ 2.64350096e-09 5.09980795e-10 1.09960761e-09] [-2.64350096e-09 -5.09980795e-10 1.09960761e-09] [-2.64350096e-09 5.09980795e-10 -1.09960761e-09]] stress = [ 3.65343696e-11 3.65343696e-11 3.65343696e-11 9.20213065e-28 -1.06266329e-59 -3.68083541e-59] energy per atom = -4.352701841844562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0