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 15:08:25 -605.709208 6.585319 BFGS: 1 15:08:26 -614.232932 46.165781 BFGS: 2 15:08:26 -618.795299 20.425524 BFGS: 3 15:08:26 -621.488910 9.040542 BFGS: 4 15:08:26 -622.096428 3.477150 BFGS: 5 15:08:27 -624.424026 4.351374 BFGS: 6 15:08:27 -624.967553 3.524534 BFGS: 7 15:08:27 -618.976725 74.526083 BFGS: 8 15:08:28 -625.089860 3.500566 BFGS: 9 15:08:28 -625.160013 3.346043 BFGS: 10 15:08:29 -625.258366 2.609230 BFGS: 11 15:08:30 -625.261558 3.781866 BFGS: 12 15:08:30 -625.322200 0.625874 BFGS: 13 15:08:31 -625.333649 0.254646 BFGS: 14 15:08:32 -625.345465 0.551994 BFGS: 15 15:08:33 -625.352905 0.603445 BFGS: 16 15:08:35 -625.370280 0.367348 BFGS: 17 15:08:36 -625.376424 0.162143 BFGS: 18 15:08:37 -625.391150 0.416988 BFGS: 19 15:08:38 -625.402155 0.789203 BFGS: 20 15:08:39 -625.415359 0.978539 BFGS: 21 15:08:40 -625.430106 0.960025 BFGS: 22 15:08:41 -625.445916 0.815784 BFGS: 23 15:08:41 -625.461870 0.611811 BFGS: 24 15:08:42 -625.477154 0.390682 BFGS: 25 15:08:43 -625.491133 0.176281 BFGS: 26 15:08:44 -625.503316 0.133296 BFGS: 27 15:08:45 -625.513314 0.168389 BFGS: 28 15:08:46 -625.519707 0.216662 BFGS: 29 15:08:47 -625.522121 0.148873 BFGS: 30 15:08:48 -625.523816 0.138321 BFGS: 31 15:08:48 -625.524158 0.137917 BFGS: 32 15:08:49 -625.524733 0.147998 BFGS: 33 15:08:49 -625.526230 0.205840 BFGS: 34 15:08:50 -625.530165 0.217769 BFGS: 35 15:08:50 -625.535674 0.166711 BFGS: 36 15:08:51 -625.542313 0.127249 BFGS: 37 15:08:51 -625.549473 0.134586 BFGS: 38 15:08:51 -625.557021 0.144296 BFGS: 39 15:08:52 -625.564792 0.151418 BFGS: 40 15:08:53 -625.572547 0.156313 BFGS: 41 15:08:53 -625.580260 0.188392 BFGS: 42 15:08:53 -625.587915 0.220222 BFGS: 43 15:08:54 -625.595498 0.246014 BFGS: 44 15:08:54 -625.602995 0.266622 BFGS: 45 15:08:55 -625.610390 0.282724 BFGS: 46 15:08:55 -625.617664 0.294866 BFGS: 47 15:08:56 -625.624798 0.303492 BFGS: 48 15:08:56 -625.631772 0.308972 BFGS: 49 15:08:57 -625.638565 0.311614 BFGS: 50 15:08:57 -625.645157 0.311682 BFGS: 51 15:08:58 -625.651527 0.309400 BFGS: 52 15:08:58 -625.657655 0.304962 BFGS: 53 15:08:59 -625.663522 0.298534 BFGS: 54 15:08:59 -625.669110 0.290258 BFGS: 55 15:08:59 -625.674401 0.280256 BFGS: 56 15:09:00 -625.679379 0.268630 BFGS: 57 15:09:00 -625.684027 0.255462 BFGS: 58 15:09:00 -625.688332 0.240815 BFGS: 59 15:09:01 -625.692279 0.224732 BFGS: 60 15:09:01 -625.695854 0.207236 BFGS: 61 15:09:01 -625.699045 0.188324 BFGS: 62 15:09:01 -625.701840 0.167959 BFGS: 63 15:09:01 -625.704226 0.146063 BFGS: 64 15:09:02 -625.706191 0.122487 BFGS: 65 15:09:02 -625.707723 0.096968 BFGS: 66 15:09:02 -625.708808 0.068994 BFGS: 67 15:09:03 -625.709427 0.037363 BFGS: 68 15:09:03 -625.709563 0.010878 BFGS: 69 15:09:03 -625.709556 0.007036 BFGS: 70 15:09:04 -625.709508 0.002352 BFGS: 71 15:09:04 -625.709503 0.000982 BFGS: 72 15:09:04 -625.709502 0.000101 BFGS: 73 15:09:04 -625.709502 0.000050 BFGS: 74 15:09:05 -625.709503 0.000011 BFGS: 75 15:09:05 -625.709503 0.000005 BFGS: 76 15:09:05 -625.709503 0.000003 BFGS: 77 15:09:06 -625.709503 0.000001 BFGS: 78 15:09:06 -625.709503 0.000000 BFGS: 79 15:09:06 -625.709503 0.000000 BFGS: 80 15:09:06 -625.709503 0.000000 BFGS: 81 15:09:06 -625.709503 0.000000 BFGS: 82 15:09:07 -625.709503 0.000000 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