element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 16:13:30 -605.709208 6.585319 BFGS: 1 16:13:30 -614.232932 46.165781 BFGS: 2 16:13:30 -618.795299 20.425524 BFGS: 3 16:13:30 -621.488910 9.040542 BFGS: 4 16:13:31 -622.096428 3.477150 BFGS: 5 16:13:31 -624.424026 4.351374 BFGS: 6 16:13:31 -624.967553 3.524534 BFGS: 7 16:13:31 -618.976725 74.526083 BFGS: 8 16:13:31 -625.089860 3.500566 BFGS: 9 16:13:31 -625.160013 3.346043 BFGS: 10 16:13:32 -625.258366 2.609230 BFGS: 11 16:13:32 -625.261558 3.781866 BFGS: 12 16:13:32 -625.322200 0.625874 BFGS: 13 16:13:32 -625.333649 0.254646 BFGS: 14 16:13:32 -625.345465 0.551994 BFGS: 15 16:13:33 -625.352905 0.603445 BFGS: 16 16:13:33 -625.370280 0.367348 BFGS: 17 16:13:33 -625.376424 0.162143 BFGS: 18 16:13:34 -625.391150 0.416988 BFGS: 19 16:13:34 -625.402155 0.789203 BFGS: 20 16:13:35 -625.415359 0.978539 BFGS: 21 16:13:35 -625.430106 0.960025 BFGS: 22 16:13:35 -625.445916 0.815784 BFGS: 23 16:13:36 -625.461870 0.611811 BFGS: 24 16:13:36 -625.477154 0.390682 BFGS: 25 16:13:36 -625.491133 0.176281 BFGS: 26 16:13:37 -625.503316 0.133296 BFGS: 27 16:13:37 -625.513314 0.168389 BFGS: 28 16:13:37 -625.519707 0.216662 BFGS: 29 16:13:37 -625.522121 0.148873 BFGS: 30 16:13:38 -625.523816 0.138321 BFGS: 31 16:13:38 -625.524158 0.137917 BFGS: 32 16:13:38 -625.524733 0.147998 BFGS: 33 16:13:38 -625.526230 0.205840 BFGS: 34 16:13:39 -625.530165 0.217769 BFGS: 35 16:13:39 -625.535674 0.166711 BFGS: 36 16:13:39 -625.542313 0.127249 BFGS: 37 16:13:39 -625.549473 0.134586 BFGS: 38 16:13:40 -625.557021 0.144296 BFGS: 39 16:13:40 -625.564792 0.151418 BFGS: 40 16:13:40 -625.572547 0.156313 BFGS: 41 16:13:41 -625.580260 0.188392 BFGS: 42 16:13:41 -625.587915 0.220222 BFGS: 43 16:13:42 -625.595498 0.246014 BFGS: 44 16:13:42 -625.602995 0.266622 BFGS: 45 16:13:42 -625.610390 0.282724 BFGS: 46 16:13:43 -625.617664 0.294866 BFGS: 47 16:13:44 -625.624798 0.303492 BFGS: 48 16:13:44 -625.631772 0.308972 BFGS: 49 16:13:44 -625.638565 0.311614 BFGS: 50 16:13:45 -625.645157 0.311682 BFGS: 51 16:13:45 -625.651527 0.309400 BFGS: 52 16:13:45 -625.657655 0.304962 BFGS: 53 16:13:46 -625.663522 0.298534 BFGS: 54 16:13:46 -625.669110 0.290258 BFGS: 55 16:13:46 -625.674401 0.280256 BFGS: 56 16:13:47 -625.679379 0.268630 BFGS: 57 16:13:47 -625.684027 0.255462 BFGS: 58 16:13:47 -625.688332 0.240815 BFGS: 59 16:13:48 -625.692279 0.224732 BFGS: 60 16:13:48 -625.695854 0.207236 BFGS: 61 16:13:48 -625.699045 0.188324 BFGS: 62 16:13:49 -625.701840 0.167959 BFGS: 63 16:13:49 -625.704226 0.146063 BFGS: 64 16:13:49 -625.706191 0.122487 BFGS: 65 16:13:50 -625.707724 0.096968 BFGS: 66 16:13:50 -625.708808 0.068994 BFGS: 67 16:13:50 -625.709427 0.037363 BFGS: 68 16:13:51 -625.709563 0.010878 BFGS: 69 16:13:51 -625.709556 0.007036 BFGS: 70 16:13:51 -625.709508 0.002352 BFGS: 71 16:13:51 -625.709503 0.000982 BFGS: 72 16:13:52 -625.709502 0.000101 BFGS: 73 16:13:52 -625.709502 0.000050 BFGS: 74 16:13:52 -625.709503 0.000011 BFGS: 75 16:13:53 -625.709503 0.000005 BFGS: 76 16:13:53 -625.709503 0.000003 BFGS: 77 16:13:53 -625.709503 0.000001 BFGS: 78 16:13:53 -625.709503 0.000000 BFGS: 79 16:13:54 -625.709503 0.000000 BFGS: 80 16:13:54 -625.709503 0.000000 BFGS: 81 16:13:54 -625.709503 0.000000 BFGS: 82 16:13:55 -625.709503 0.000000 Minimization converged after 82 steps. Maximum force component: 2.901168660612815e-09 eV/Angstrom Maximum stress component: 7.36102662846588e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.28639076e-01 7.28639076e-01 4.34594913e-34] [7.71360924e-01 2.71360924e-01 1.73837965e-33] [2.71360924e-01 2.28639076e-01 0.00000000e+00] [7.28639076e-01 7.71360924e-01 0.00000000e+00] [7.71360924e-01 7.28639076e-01 5.00000000e-01] [2.28639076e-01 2.71360924e-01 5.00000000e-01] [7.28639076e-01 2.28639076e-01 5.00000000e-01] [2.71360924e-01 7.71360924e-01 5.00000000e-01] [5.77876041e-01 7.78760409e-02 8.20829753e-01] [4.22123959e-01 9.22123959e-01 8.20829753e-01] [9.22123959e-01 5.77876041e-01 8.20829753e-01] [7.78760409e-02 4.22123959e-01 8.20829753e-01] [4.22123959e-01 7.78760409e-02 6.79170247e-01] [5.77876041e-01 9.22123959e-01 6.79170247e-01] [7.78760409e-02 5.77876041e-01 6.79170247e-01] [9.22123959e-01 4.22123959e-01 6.79170247e-01] [7.78760409e-02 5.77876041e-01 3.20829753e-01] [9.22123959e-01 4.22123959e-01 3.20829753e-01] [4.22123959e-01 7.78760409e-02 3.20829753e-01] [5.77876041e-01 9.22123959e-01 3.20829753e-01] [9.22123959e-01 5.77876041e-01 1.79170247e-01] [7.78760409e-02 4.22123959e-01 1.79170247e-01] [5.77876041e-01 7.78760409e-02 1.79170247e-01] [4.22123959e-01 9.22123959e-01 1.79170247e-01] [7.12043316e-01 9.26835051e-01 1.56157905e-01] [2.87956684e-01 7.31649487e-02 1.56157905e-01] [7.31649487e-02 7.12043316e-01 1.56157905e-01] [9.26835051e-01 2.87956684e-01 1.56157905e-01] [2.87956684e-01 9.26835051e-01 3.43842095e-01] [7.12043316e-01 7.31649487e-02 3.43842095e-01] [9.26835051e-01 7.12043316e-01 3.43842095e-01] [7.31649487e-02 2.87956684e-01 3.43842095e-01] [2.12043316e-01 4.26835051e-01 6.56157905e-01] [7.87956684e-01 5.73164949e-01 6.56157905e-01] [5.73164949e-01 2.12043316e-01 6.56157905e-01] [4.26835051e-01 7.87956684e-01 6.56157905e-01] [7.87956684e-01 4.26835051e-01 8.43842095e-01] [2.12043316e-01 5.73164949e-01 8.43842095e-01] [4.26835051e-01 2.12043316e-01 8.43842095e-01] [5.73164949e-01 7.87956684e-01 8.43842095e-01] [2.87956684e-01 7.31649487e-02 8.43842095e-01] [7.12043316e-01 9.26835051e-01 8.43842095e-01] [9.26835051e-01 2.87956684e-01 8.43842095e-01] [7.31649487e-02 7.12043316e-01 8.43842095e-01] [7.12043316e-01 7.31649487e-02 6.56157905e-01] [2.87956684e-01 9.26835051e-01 6.56157905e-01] [7.31649487e-02 2.87956684e-01 6.56157905e-01] [9.26835051e-01 7.12043316e-01 6.56157905e-01] [7.87956684e-01 5.73164949e-01 3.43842095e-01] [2.12043316e-01 4.26835051e-01 3.43842095e-01] [4.26835051e-01 7.87956684e-01 3.43842095e-01] [5.73164949e-01 2.12043316e-01 3.43842095e-01] [2.12043316e-01 5.73164949e-01 1.56157905e-01] [7.87956684e-01 4.26835051e-01 1.56157905e-01] [5.73164949e-01 7.87956684e-01 1.56157905e-01] [4.26835051e-01 2.12043316e-01 1.56157905e-01] [3.47861656e-01 0.00000000e+00 2.50000000e-01] [6.52138344e-01 0.00000000e+00 2.50000000e-01] [3.54700434e-33 3.47861656e-01 2.50000000e-01] [3.38149437e-33 6.52138344e-01 2.50000000e-01] [8.47861656e-01 5.00000000e-01 7.50000000e-01] [1.52138344e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.47861656e-01 7.50000000e-01] [5.00000000e-01 1.52138344e-01 7.50000000e-01] [6.52138344e-01 2.87773321e-33 7.50000000e-01] [3.47861656e-01 2.99284254e-33 7.50000000e-01] [0.00000000e+00 6.52138344e-01 7.50000000e-01] [0.00000000e+00 3.47861656e-01 7.50000000e-01] [1.52138344e-01 5.00000000e-01 2.50000000e-01] [8.47861656e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.52138344e-01 2.50000000e-01] [5.00000000e-01 8.47861656e-01 2.50000000e-01] [3.07203255e-01 8.07203255e-01 6.38130542e-01] [6.92796745e-01 1.92796745e-01 6.38130542e-01] [1.92796745e-01 3.07203255e-01 6.38130542e-01] [8.07203255e-01 6.92796745e-01 6.38130542e-01] [6.92796745e-01 8.07203255e-01 8.61869458e-01] [3.07203255e-01 1.92796745e-01 8.61869458e-01] [8.07203255e-01 3.07203255e-01 8.61869458e-01] [1.92796745e-01 6.92796745e-01 8.61869458e-01] [8.07203255e-01 3.07203255e-01 1.38130542e-01] [1.92796745e-01 6.92796745e-01 1.38130542e-01] [6.92796745e-01 8.07203255e-01 1.38130542e-01] [3.07203255e-01 1.92796745e-01 1.38130542e-01] [1.92796745e-01 3.07203255e-01 3.61869458e-01] [8.07203255e-01 6.92796745e-01 3.61869458e-01] [3.07203255e-01 8.07203255e-01 3.61869458e-01] [6.92796745e-01 1.92796745e-01 3.61869458e-01]] cellpar = Cell([[13.385048594041429, 1.3191295839862987e-34, 1.0626658947681626e-31], [-1.0482972239870557e-34, 13.385048594041466, 1.854936667121212e-17], [1.3185756303328552e-32, 1.3984751482277474e-17, 10.635724744080632]]) forces = [[ 4.39251968e-27 -1.31775591e-26 1.67802149e-28] [-2.70308904e-27 4.73040581e-27 6.55552584e-45] [ 5.40617807e-27 6.41983646e-27 8.89678507e-45] [-1.08123561e-26 -1.58806481e-26 -2.20078368e-44] [ 2.70308904e-27 2.36520291e-27 -1.67802149e-28] [ 8.44715324e-27 -6.08195033e-27 -8.42853323e-45] [-6.75772259e-27 -7.43349485e-27 2.68483438e-28] [-8.46807754e-62 1.08123561e-26 1.49840591e-44] [ 2.38183960e-11 2.38183960e-11 3.30081851e-29] [-2.38183960e-11 -2.38183960e-11 -1.62279702e-29] [-2.38183960e-11 2.38183960e-11 1.62279702e-29] [ 2.38183960e-11 -2.38183960e-11 -3.30081851e-29] [-2.38183960e-11 2.38183960e-11 1.62279702e-29] [ 2.38183960e-11 -2.38183960e-11 -3.30081851e-29] [ 2.38183960e-11 2.38183960e-11 3.30081851e-29] [-2.38183960e-11 -2.38183960e-11 -1.62279702e-29] [ 4.04343322e-10 4.04343322e-10 5.43227382e-10] [-4.04343322e-10 -4.04343322e-10 5.43227382e-10] [-4.04343322e-10 4.04343322e-10 5.43227382e-10] [ 4.04343322e-10 -4.04343322e-10 5.43227382e-10] [-4.04343322e-10 4.04343322e-10 -5.43227382e-10] [ 4.04343322e-10 -4.04343322e-10 -5.43227382e-10] [ 4.04343322e-10 4.04343322e-10 -5.43227382e-10] [-4.04343322e-10 -4.04343322e-10 -5.43227382e-10] [ 4.04343322e-10 4.04343322e-10 5.43227382e-10] [-4.04343322e-10 -4.04343322e-10 5.43227382e-10] [-4.04343322e-10 4.04343322e-10 5.43227382e-10] [ 4.04343322e-10 -4.04343322e-10 5.43227382e-10] [-4.04343322e-10 4.04343322e-10 -5.43227382e-10] [ 4.04343322e-10 -4.04343322e-10 -5.43227382e-10] [ 4.04343322e-10 4.04343322e-10 -5.43227382e-10] [-4.04343322e-10 -4.04343322e-10 -5.43227382e-10] [ 1.54432485e-09 -6.02498812e-10 -8.47152757e-10] [-1.54432485e-09 6.02498812e-10 -8.47152757e-10] [ 6.02498812e-10 1.54432485e-09 -8.47152757e-10] [-6.02498812e-10 -1.54432485e-09 -8.47152757e-10] [-1.54432485e-09 -6.02498812e-10 8.47152757e-10] [ 1.54432485e-09 6.02498812e-10 8.47152757e-10] [-6.02498812e-10 1.54432485e-09 8.47152757e-10] [ 6.02498812e-10 -1.54432485e-09 8.47152757e-10] [ 1.54432485e-09 -6.02498812e-10 -8.47152757e-10] [-1.54432485e-09 6.02498812e-10 -8.47152757e-10] [ 6.02498812e-10 1.54432485e-09 -8.47152757e-10] [-6.02498812e-10 -1.54432485e-09 -8.47152757e-10] [-1.54432485e-09 -6.02498812e-10 8.47152757e-10] [ 1.54432485e-09 6.02498812e-10 8.47152757e-10] [-6.02498812e-10 1.54432485e-09 8.47152757e-10] [ 6.02498812e-10 -1.54432485e-09 8.47152757e-10] [-1.54432485e-09 6.02498812e-10 8.47152757e-10] [ 1.54432485e-09 -6.02498812e-10 8.47152757e-10] [-6.02498812e-10 -1.54432485e-09 8.47152757e-10] [ 6.02498812e-10 1.54432485e-09 8.47152757e-10] [ 1.54432485e-09 6.02498812e-10 -8.47152757e-10] [-1.54432485e-09 -6.02498812e-10 -8.47152757e-10] [ 6.02498812e-10 -1.54432485e-09 -8.47152757e-10] [-6.02498812e-10 1.54432485e-09 -8.47152757e-10] [-1.54432485e-09 6.02498812e-10 8.47152757e-10] [ 1.54432485e-09 -6.02498812e-10 8.47152757e-10] [-6.02498812e-10 -1.54432485e-09 8.47152757e-10] [ 6.02498812e-10 1.54432485e-09 8.47152757e-10] [ 1.54432485e-09 6.02498812e-10 -8.47152757e-10] [-1.54432485e-09 -6.02498812e-10 -8.47152757e-10] [ 6.02498812e-10 -1.54432485e-09 -8.47152757e-10] [-6.02498812e-10 1.54432485e-09 -8.47152757e-10] [-2.90116866e-09 -2.85793224e-44 9.43887088e-30] [ 2.90116866e-09 1.68943065e-28 -5.13894081e-29] [-3.37886130e-28 -2.90116866e-09 -4.02051893e-27] [ 3.37886130e-28 2.90116866e-09 4.01212882e-27] [-2.90116866e-09 8.44715324e-29 1.67802149e-29] [ 2.90116866e-09 2.85365733e-44 -4.19505372e-29] [-3.37886130e-28 -2.90116866e-09 -4.02051893e-27] [ 6.75772259e-28 2.90116866e-09 4.02051893e-27] [ 2.90116866e-09 -2.53414597e-28 2.51703223e-29] [-2.90116866e-09 1.68943065e-28 -1.67802149e-29] [-2.27215242e-44 2.90116866e-09 4.02051893e-27] [-6.75772259e-28 -2.90116866e-09 -4.02051893e-27] [ 2.90116866e-09 -8.44715324e-29 -1.46826880e-29] [-2.90116866e-09 -2.86027654e-44 -8.39010745e-30] [-2.27215242e-44 2.90116866e-09 4.02051893e-27] [-3.37886130e-28 -2.90116866e-09 -4.02051893e-27] [ 2.01343699e-09 2.01343699e-09 -2.15821426e-09] [-2.01343699e-09 -2.01343699e-09 -2.15821426e-09] [-2.01343699e-09 2.01343699e-09 -2.15821426e-09] [ 2.01343699e-09 -2.01343699e-09 -2.15821426e-09] [-2.01343699e-09 2.01343699e-09 2.15821426e-09] [ 2.01343699e-09 -2.01343699e-09 2.15821426e-09] [ 2.01343699e-09 2.01343699e-09 2.15821426e-09] [-2.01343699e-09 -2.01343699e-09 2.15821426e-09] [ 2.01343699e-09 2.01343699e-09 -2.15821426e-09] [-2.01343699e-09 -2.01343699e-09 -2.15821426e-09] [-2.01343699e-09 2.01343699e-09 -2.15821426e-09] [ 2.01343699e-09 -2.01343699e-09 -2.15821426e-09] [-2.01343699e-09 2.01343699e-09 2.15821426e-09] [ 2.01343699e-09 -2.01343699e-09 2.15821426e-09] [ 2.01343699e-09 2.01343699e-09 2.15821426e-09] [-2.01343699e-09 -2.01343699e-09 2.15821426e-09]] stress = [-9.25985449e-12 -9.25985449e-12 7.36102663e-11 -8.93574559e-27 -3.54644612e-31 3.93734614e-47] energy per atom = -6.421800700102458 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0