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 19:02:06 -605.709208 6.5853 BFGS: 1 19:02:07 -614.232932 46.1658 BFGS: 2 19:02:08 -618.795299 20.4255 BFGS: 3 19:02:09 -621.488910 9.0405 BFGS: 4 19:02:12 -622.096428 3.4771 BFGS: 5 19:02:14 -624.424026 4.3514 BFGS: 6 19:02:16 -624.967553 3.5245 BFGS: 7 19:02:17 -618.976725 74.5261 BFGS: 8 19:02:20 -625.089860 3.5006 BFGS: 9 19:02:21 -625.160013 3.3460 BFGS: 10 19:02:24 -625.258366 2.6092 BFGS: 11 19:02:25 -625.261558 3.7819 BFGS: 12 19:02:27 -625.322200 0.6259 BFGS: 13 19:02:28 -625.333649 0.2546 BFGS: 14 19:02:29 -625.345465 0.5520 BFGS: 15 19:02:30 -625.352905 0.6034 BFGS: 16 19:02:31 -625.370280 0.3673 BFGS: 17 19:02:33 -625.376424 0.1621 BFGS: 18 19:02:34 -625.391150 0.4170 BFGS: 19 19:02:36 -625.402155 0.7892 BFGS: 20 19:02:37 -625.415359 0.9785 BFGS: 21 19:02:39 -625.430106 0.9600 BFGS: 22 19:02:41 -625.445916 0.8158 BFGS: 23 19:02:43 -625.461870 0.6118 BFGS: 24 19:02:45 -625.477154 0.3907 BFGS: 25 19:02:47 -625.491133 0.1763 BFGS: 26 19:02:48 -625.503316 0.1333 BFGS: 27 19:02:49 -625.513314 0.1684 BFGS: 28 19:02:51 -625.519707 0.2167 BFGS: 29 19:02:52 -625.522121 0.1489 BFGS: 30 19:02:54 -625.523816 0.1383 BFGS: 31 19:02:56 -625.524158 0.1379 BFGS: 32 19:02:58 -625.524733 0.1480 BFGS: 33 19:02:59 -625.526230 0.2058 BFGS: 34 19:03:00 -625.530165 0.2178 BFGS: 35 19:03:01 -625.535674 0.1667 BFGS: 36 19:03:04 -625.542313 0.1272 BFGS: 37 19:03:07 -625.549473 0.1346 BFGS: 38 19:03:08 -625.557021 0.1443 BFGS: 39 19:03:10 -625.564792 0.1514 BFGS: 40 19:03:11 -625.572547 0.1563 BFGS: 41 19:03:13 -625.580260 0.1884 BFGS: 42 19:03:16 -625.587915 0.2202 BFGS: 43 19:03:18 -625.595498 0.2460 BFGS: 44 19:03:20 -625.602995 0.2666 BFGS: 45 19:03:22 -625.610390 0.2827 BFGS: 46 19:03:24 -625.617664 0.2949 BFGS: 47 19:03:26 -625.624798 0.3035 BFGS: 48 19:03:28 -625.631772 0.3090 BFGS: 49 19:03:30 -625.638565 0.3116 BFGS: 50 19:03:31 -625.645157 0.3117 BFGS: 51 19:03:33 -625.651527 0.3094 BFGS: 52 19:03:34 -625.657655 0.3050 BFGS: 53 19:03:35 -625.663522 0.2985 BFGS: 54 19:03:35 -625.669110 0.2903 BFGS: 55 19:03:37 -625.674401 0.2803 BFGS: 56 19:03:39 -625.679379 0.2686 BFGS: 57 19:03:41 -625.684027 0.2555 BFGS: 58 19:03:43 -625.688332 0.2408 BFGS: 59 19:03:47 -625.692279 0.2247 BFGS: 60 19:03:49 -625.695854 0.2072 BFGS: 61 19:03:51 -625.699045 0.1883 BFGS: 62 19:03:52 -625.701840 0.1680 BFGS: 63 19:03:54 -625.704226 0.1461 BFGS: 64 19:03:55 -625.706191 0.1225 BFGS: 65 19:03:56 -625.707723 0.0970 BFGS: 66 19:03:59 -625.708808 0.0690 BFGS: 67 19:04:00 -625.709427 0.0374 BFGS: 68 19:04:01 -625.709563 0.0109 BFGS: 69 19:04:02 -625.709556 0.0070 BFGS: 70 19:04:03 -625.709508 0.0024 BFGS: 71 19:04:04 -625.709503 0.0010 BFGS: 72 19:04:05 -625.709502 0.0001 BFGS: 73 19:04:07 -625.709502 0.0000 BFGS: 74 19:04:08 -625.709503 0.0000 BFGS: 75 19:04:09 -625.709503 0.0000 BFGS: 76 19:04:12 -625.709503 0.0000 BFGS: 77 19:04:13 -625.709503 0.0000 BFGS: 78 19:04:14 -625.709503 0.0000 BFGS: 79 19:04:17 -625.709503 0.0000 BFGS: 80 19:04:19 -625.709503 0.0000 BFGS: 81 19:04:21 -625.709503 0.0000 BFGS: 82 19:04:22 -625.709503 0.0000 Minimization converged after 82 steps. Maximum force component: 2.4013733154898823e-09 eV/Angstrom Maximum stress component: 7.966235790513517e-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 2.89729942e-34] [7.71360924e-01 2.71360924e-01 0.00000000e+00] [2.71360924e-01 2.28639076e-01 1.23135225e-33] [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 4.63315047e-33 2.50000000e-01] [6.52138344e-01 4.71948247e-33 2.50000000e-01] [0.00000000e+00 3.47861656e-01 2.50000000e-01] [0.00000000e+00 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 0.00000000e+00 7.50000000e-01] [3.47861656e-01 0.00000000e+00 7.50000000e-01] [2.22376397e-33 6.52138344e-01 7.50000000e-01] [2.12594029e-33 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([[13.385048593961915, -4.7746918925309324e-35, 1.9747182616905753e-31], [-1.609978209734891e-34, 13.385048593961946, -1.0292963280671857e-17], [1.1971084122832668e-32, -8.143538052059291e-18, 10.635724744179942]]) forces = [[ 3.12544670e-27 -1.68943065e-27 -6.71208596e-29] [ 2.19625984e-27 1.35154452e-27 2.68483438e-28] [ 3.37886130e-27 -3.37886130e-28 8.05450315e-28] [-1.22483722e-27 1.35154452e-27 -8.05450315e-28] [-3.04097517e-27 -2.36520291e-27 -2.68483438e-28] [ 4.56146275e-27 2.02731678e-27 4.19505372e-29] [ 3.85869123e-61 -6.75772259e-28 3.35604298e-28] [-6.75772259e-28 1.85837371e-27 -2.68483438e-28] [-1.26013766e-10 -1.26013766e-10 9.69032763e-29] [ 1.26013766e-10 1.26013766e-10 -9.69032763e-29] [ 1.26013766e-10 -1.26013766e-10 9.69032763e-29] [-1.26013766e-10 1.26013766e-10 -9.69032763e-29] [ 1.26013766e-10 -1.26013766e-10 9.69032763e-29] [-1.26013766e-10 1.26013766e-10 -9.69032763e-29] [-1.26013766e-10 -1.26013766e-10 9.69032763e-29] [ 1.26013766e-10 1.26013766e-10 -9.69032763e-29] [ 8.20617337e-10 8.20617337e-10 1.65648302e-10] [-8.20617337e-10 -8.20617337e-10 1.65648302e-10] [-8.20617337e-10 8.20617337e-10 1.65648302e-10] [ 8.20617337e-10 -8.20617337e-10 1.65648302e-10] [-8.20617337e-10 8.20617337e-10 -1.65648302e-10] [ 8.20617337e-10 -8.20617337e-10 -1.65648302e-10] [ 8.20617337e-10 8.20617337e-10 -1.65648302e-10] [-8.20617337e-10 -8.20617337e-10 -1.65648302e-10] [ 8.20617337e-10 8.20617337e-10 1.65648302e-10] [-8.20617337e-10 -8.20617337e-10 1.65648302e-10] [-8.20617337e-10 8.20617337e-10 1.65648302e-10] [ 8.20617337e-10 -8.20617337e-10 1.65648302e-10] [-8.20617337e-10 8.20617337e-10 -1.65648302e-10] [ 8.20617337e-10 -8.20617337e-10 -1.65648302e-10] [ 8.20617337e-10 8.20617337e-10 -1.65648302e-10] [-8.20617337e-10 -8.20617337e-10 -1.65648302e-10] [ 1.98037669e-09 -1.07089637e-09 -9.57773140e-10] [-1.98037669e-09 1.07089637e-09 -9.57773140e-10] [ 1.07089637e-09 1.98037669e-09 -9.57773140e-10] [-1.07089637e-09 -1.98037669e-09 -9.57773140e-10] [-1.98037669e-09 -1.07089637e-09 9.57773140e-10] [ 1.98037669e-09 1.07089637e-09 9.57773140e-10] [-1.07089637e-09 1.98037669e-09 9.57773140e-10] [ 1.07089637e-09 -1.98037669e-09 9.57773140e-10] [ 1.98037669e-09 -1.07089637e-09 -9.57773140e-10] [-1.98037669e-09 1.07089637e-09 -9.57773140e-10] [ 1.07089637e-09 1.98037669e-09 -9.57773140e-10] [-1.07089637e-09 -1.98037669e-09 -9.57773140e-10] [-1.98037669e-09 -1.07089637e-09 9.57773140e-10] [ 1.98037669e-09 1.07089637e-09 9.57773140e-10] [-1.07089637e-09 1.98037669e-09 9.57773140e-10] [ 1.07089637e-09 -1.98037669e-09 9.57773140e-10] [-1.98037669e-09 1.07089637e-09 9.57773140e-10] [ 1.98037669e-09 -1.07089637e-09 9.57773140e-10] [-1.07089637e-09 -1.98037669e-09 9.57773140e-10] [ 1.07089637e-09 1.98037669e-09 9.57773140e-10] [ 1.98037669e-09 1.07089637e-09 -9.57773140e-10] [-1.98037669e-09 -1.07089637e-09 -9.57773140e-10] [ 1.07089637e-09 -1.98037669e-09 -9.57773140e-10] [-1.07089637e-09 1.98037669e-09 -9.57773140e-10] [-1.98037669e-09 1.07089637e-09 9.57773140e-10] [ 1.98037669e-09 -1.07089637e-09 9.57773140e-10] [-1.07089637e-09 -1.98037669e-09 9.57773140e-10] [ 1.07089637e-09 1.98037669e-09 9.57773140e-10] [ 1.98037669e-09 1.07089637e-09 -9.57773140e-10] [-1.98037669e-09 -1.07089637e-09 -9.57773140e-10] [ 1.07089637e-09 -1.98037669e-09 -9.57773140e-10] [-1.07089637e-09 1.98037669e-09 -9.57773140e-10] [-1.13406455e-09 -1.68943065e-28 5.03406447e-29] [ 1.13406455e-09 1.68943065e-28 1.67802149e-29] [-1.68943065e-28 -1.13406455e-09 8.49011061e-28] [-1.68943065e-28 1.13406455e-09 -9.47594823e-28] [-1.13406455e-09 4.04541589e-45 -1.67310411e-41] [ 1.13406455e-09 -4.05826412e-45 1.67802149e-29] [ 1.36407366e-44 -1.13406455e-09 8.46913534e-28] [-3.37886130e-28 1.13406455e-09 -9.22424501e-28] [ 1.13406455e-09 1.68943065e-28 -3.77554835e-29] [-1.13406455e-09 4.03256765e-45 1.67802149e-29] [ 1.68943065e-28 1.13406455e-09 -8.70510711e-28] [ 1.36407366e-44 -1.13406455e-09 8.80473964e-28] [ 1.13406455e-09 3.37886130e-28 -1.67802149e-29] [-1.13406455e-09 3.99402294e-45 6.71208596e-29] [-1.36407366e-44 1.13406455e-09 -8.55303641e-28] [ 1.36407366e-44 -1.13406455e-09 8.97254179e-28] [ 2.40137332e-09 2.40137332e-09 -1.86030776e-09] [-2.40137332e-09 -2.40137332e-09 -1.86030776e-09] [-2.40137332e-09 2.40137332e-09 -1.86030776e-09] [ 2.40137332e-09 -2.40137332e-09 -1.86030776e-09] [-2.40137332e-09 2.40137332e-09 1.86030776e-09] [ 2.40137332e-09 -2.40137332e-09 1.86030776e-09] [ 2.40137332e-09 2.40137332e-09 1.86030776e-09] [-2.40137332e-09 -2.40137332e-09 1.86030776e-09] [ 2.40137332e-09 2.40137332e-09 -1.86030776e-09] [-2.40137332e-09 -2.40137332e-09 -1.86030776e-09] [-2.40137332e-09 2.40137332e-09 -1.86030776e-09] [ 2.40137332e-09 -2.40137332e-09 -1.86030776e-09] [-2.40137332e-09 2.40137332e-09 1.86030776e-09] [ 2.40137332e-09 -2.40137332e-09 1.86030776e-09] [ 2.40137332e-09 2.40137332e-09 1.86030776e-09] [-2.40137332e-09 -2.40137332e-09 1.86030776e-09]] stress = [ 1.21278491e-12 1.21278491e-12 7.96623579e-11 -1.85153649e-27 -1.77322306e-31 4.04370577e-48] energy per atom = -6.421800700130177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0