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: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 17:12:32 -311.378249 1.024948 BFGS: 1 17:12:32 -311.545450 0.444237 BFGS: 2 17:12:32 -311.619280 0.397286 BFGS: 3 17:12:33 -311.738547 0.267179 BFGS: 4 17:12:34 -311.746360 0.261260 BFGS: 5 17:12:35 -311.796854 0.222400 BFGS: 6 17:12:36 -311.827162 0.191603 BFGS: 7 17:12:36 -311.840503 0.166598 BFGS: 8 17:12:37 -311.848555 0.158329 BFGS: 9 17:12:37 -311.863764 0.147088 BFGS: 10 17:12:39 -311.884318 0.154622 BFGS: 11 17:12:40 -311.904904 0.126442 BFGS: 12 17:12:40 -311.919940 0.148824 BFGS: 13 17:12:41 -311.930248 0.140210 BFGS: 14 17:12:42 -311.940833 0.116987 BFGS: 15 17:12:42 -311.952120 0.133187 BFGS: 16 17:12:43 -311.960919 0.208301 BFGS: 17 17:12:44 -311.970902 0.191038 BFGS: 18 17:12:45 -311.985906 0.121869 BFGS: 19 17:12:45 -311.995379 0.152601 BFGS: 20 17:12:46 -312.001570 0.167004 BFGS: 21 17:12:47 -312.015324 0.185609 BFGS: 22 17:12:48 -312.030773 0.200007 BFGS: 23 17:12:48 -312.047009 0.211388 BFGS: 24 17:12:50 -312.063150 0.219011 BFGS: 25 17:12:50 -312.079781 0.225960 BFGS: 26 17:12:51 -312.097412 0.231926 BFGS: 27 17:12:51 -312.116467 0.245300 BFGS: 28 17:12:52 -312.137232 0.261143 BFGS: 29 17:12:52 -312.159917 0.275800 BFGS: 30 17:12:53 -312.184667 0.289183 BFGS: 31 17:12:54 -312.211555 0.301310 BFGS: 32 17:12:55 -312.240587 0.312238 BFGS: 33 17:12:55 -312.271711 0.322029 BFGS: 34 17:12:56 -312.307642 0.330788 BFGS: 35 17:12:57 -312.342289 0.339495 BFGS: 36 17:12:58 -312.378947 0.346365 BFGS: 37 17:12:58 -312.416984 0.352025 BFGS: 38 17:12:59 -312.456641 0.357311 BFGS: 39 17:13:00 -312.497263 0.360973 BFGS: 40 17:13:01 -312.539209 0.364547 BFGS: 41 17:13:02 -312.581640 0.366296 BFGS: 42 17:13:03 -312.625281 0.368446 BFGS: 43 17:13:04 -312.668555 0.367734 BFGS: 44 17:13:05 -312.714770 0.374831 BFGS: 45 17:13:06 -312.759452 0.378861 BFGS: 46 17:13:06 -312.803892 0.384597 BFGS: 47 17:13:07 -312.847972 0.391673 BFGS: 48 17:13:07 -312.891559 0.400371 BFGS: 49 17:13:08 -312.934530 0.411000 BFGS: 50 17:13:08 -312.978678 0.445796 BFGS: 51 17:13:08 -313.018562 0.449913 BFGS: 52 17:13:09 -313.057486 0.453527 BFGS: 53 17:13:09 -313.095746 0.464256 BFGS: 54 17:13:10 -313.134128 0.492341 BFGS: 55 17:13:10 -313.172035 0.494658 BFGS: 56 17:13:10 -313.209943 0.507829 BFGS: 57 17:13:11 -313.238490 0.483153 BFGS: 58 17:13:11 -313.298619 0.720975 BFGS: 59 17:13:11 -313.353563 0.731199 BFGS: 60 17:13:11 -313.395593 2.515006 BFGS: 61 17:13:12 -313.446202 2.185441 BFGS: 62 17:13:12 -313.493588 1.941923 BFGS: 63 17:13:12 -313.541737 1.642123 BFGS: 64 17:13:13 -313.588210 1.365613 BFGS: 65 17:13:13 -313.633894 1.073579 BFGS: 66 17:13:13 -313.677929 0.796088 BFGS: 67 17:13:14 -313.718053 0.552880 BFGS: 68 17:13:14 -313.760910 0.538171 BFGS: 69 17:13:15 -313.804529 0.535397 BFGS: 70 17:13:15 -313.851695 0.617808 BFGS: 71 17:13:16 -313.905714 0.852238 BFGS: 72 17:13:16 -313.971442 1.059780 BFGS: 73 17:13:17 -314.052158 1.172863 BFGS: 74 17:13:17 -314.098805 1.131284 BFGS: 75 17:13:17 -314.121064 1.135428 BFGS: 76 17:13:17 -314.172698 1.019393 BFGS: 77 17:13:18 -314.209554 0.900096 BFGS: 78 17:13:19 -314.198107 1.431990 BFGS: 79 17:13:19 -314.238690 0.598173 BFGS: 80 17:13:19 -314.247766 0.421371 BFGS: 81 17:13:20 -314.259805 0.479263 BFGS: 82 17:13:20 -314.268499 0.293496 BFGS: 83 17:13:20 -314.287047 0.287115 BFGS: 84 17:13:21 -314.301932 0.357154 BFGS: 85 17:13:21 -314.315296 0.457637 BFGS: 86 17:13:22 -314.327868 0.507446 BFGS: 87 17:13:22 -314.340054 0.518066 BFGS: 88 17:13:23 -314.352103 0.497612 BFGS: 89 17:13:23 -314.364178 0.452645 BFGS: 90 17:13:24 -314.376381 0.388826 BFGS: 91 17:13:24 -314.388777 0.310805 BFGS: 92 17:13:25 -314.401395 0.222038 BFGS: 93 17:13:25 -314.414223 0.176073 BFGS: 94 17:13:26 -314.427178 0.136294 BFGS: 95 17:13:26 -314.439930 0.118673 BFGS: 96 17:13:27 -314.447236 0.175814 BFGS: 97 17:13:27 -314.449492 0.152751 BFGS: 98 17:13:28 -314.449806 0.115985 BFGS: 99 17:13:28 -314.449617 0.083418 BFGS: 100 17:13:29 -314.449473 0.067702 BFGS: 101 17:13:29 -314.449438 0.031052 BFGS: 102 17:13:29 -314.449557 0.015143 BFGS: 103 17:13:30 -314.449746 0.018268 BFGS: 104 17:13:30 -314.449846 0.016089 BFGS: 105 17:13:31 -314.449846 0.016321 BFGS: 106 17:13:31 -314.449802 0.016132 BFGS: 107 17:13:32 -314.449736 0.015369 BFGS: 108 17:13:32 -314.449639 0.013794 BFGS: 109 17:13:33 -314.449525 0.010829 BFGS: 110 17:13:33 -314.449454 0.014689 BFGS: 111 17:13:33 -314.449564 0.015223 BFGS: 112 17:13:34 -314.449915 0.009352 BFGS: 113 17:13:34 -314.450255 0.003627 BFGS: 114 17:13:35 -314.450378 0.000928 BFGS: 115 17:13:35 -314.450391 0.000283 BFGS: 116 17:13:35 -314.450390 0.000110 BFGS: 117 17:13:36 -314.450390 0.000022 BFGS: 118 17:13:36 -314.450390 0.000001 BFGS: 119 17:13:36 -314.450390 0.000000 BFGS: 120 17:13:37 -314.450390 0.000000 BFGS: 121 17:13:37 -314.450390 0.000000 Minimization converged after 121 steps. Maximum force component: 3.255271112415705e-09 eV/Angstrom Maximum stress component: 5.673870094155133e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.38535344e-01 3.38535344e-01 3.83675629e-33] [1.61464656e-01 6.61464656e-01 0.00000000e+00] [3.38535344e-01 1.61464656e-01 6.13881007e-33] [6.61464656e-01 8.38535344e-01 7.67351259e-33] [8.38535344e-01 6.61464656e-01 5.00000000e-01] [1.61464656e-01 3.38535344e-01 5.00000000e-01] [3.38535344e-01 8.38535344e-01 5.00000000e-01] [6.61464656e-01 1.61464656e-01 5.00000000e-01] [8.41214318e-01 8.41214318e-01 2.50000000e-01] [1.58785682e-01 1.58785682e-01 2.50000000e-01] [8.41214318e-01 1.58785682e-01 7.50000000e-01] [1.58785682e-01 8.41214318e-01 7.50000000e-01] [3.41214318e-01 3.41214318e-01 7.50000000e-01] [6.58785682e-01 6.58785682e-01 7.50000000e-01] [3.41214318e-01 6.58785682e-01 2.50000000e-01] [6.58785682e-01 3.41214318e-01 2.50000000e-01] [1.73921809e-01 6.44877431e-02 5.57856782e-01] [8.26078191e-01 9.35512257e-01 5.57856782e-01] [6.44877431e-02 8.26078191e-01 4.42143218e-01] [9.35512257e-01 1.73921809e-01 4.42143218e-01] [1.73921809e-01 9.35512257e-01 5.78567823e-02] [8.26078191e-01 6.44877431e-02 5.78567823e-02] [6.44877431e-02 1.73921809e-01 9.42143218e-01] [9.35512257e-01 8.26078191e-01 9.42143218e-01] [6.73921809e-01 5.64487743e-01 5.78567823e-02] [3.26078191e-01 4.35512257e-01 5.78567823e-02] [5.64487743e-01 3.26078191e-01 9.42143218e-01] [4.35512257e-01 6.73921809e-01 9.42143218e-01] [6.73921809e-01 4.35512257e-01 5.57856782e-01] [3.26078191e-01 5.64487743e-01 5.57856782e-01] [5.64487743e-01 6.73921809e-01 4.42143218e-01] [4.35512257e-01 3.26078191e-01 4.42143218e-01] [6.06035500e-01 3.17186421e-01 4.37538827e-01] [3.93964500e-01 6.82813579e-01 4.37538827e-01] [3.17186421e-01 3.93964500e-01 5.62461173e-01] [6.82813579e-01 6.06035500e-01 5.62461173e-01] [6.06035500e-01 6.82813579e-01 9.37538827e-01] [3.93964500e-01 3.17186421e-01 9.37538827e-01] [3.17186421e-01 6.06035500e-01 6.24611731e-02] [6.82813579e-01 3.93964500e-01 6.24611731e-02] [1.06035500e-01 8.17186421e-01 9.37538827e-01] [8.93964500e-01 1.82813579e-01 9.37538827e-01] [8.17186421e-01 8.93964500e-01 6.24611731e-02] [1.82813579e-01 1.06035500e-01 6.24611731e-02] [1.06035500e-01 1.82813579e-01 4.37538827e-01] [8.93964500e-01 8.17186421e-01 4.37538827e-01] [8.17186421e-01 1.06035500e-01 5.62461173e-01] [1.82813579e-01 8.93964500e-01 5.62461173e-01]] cellpar = Cell([[9.367977101827977, 3.256168060965646e-36, 1.619399032786617e-37], [-9.039674520206316e-37, 9.367977101828012, -9.149944246949762e-17], [9.90815517179177e-36, -1.7078817089325497e-15, 8.03149242731977]]) forces = [[ 8.87661022e-10 8.87661022e-10 -8.67040956e-27] [-8.87661022e-10 -8.87661022e-10 8.66961759e-27] [ 8.87661022e-10 -8.87661022e-10 8.67080554e-27] [-8.87661022e-10 8.87661022e-10 -8.67100353e-27] [ 8.87661022e-10 -8.87661022e-10 8.67001357e-27] [-8.87661022e-10 8.87661022e-10 -8.66842964e-27] [ 8.87661022e-10 8.87661022e-10 -8.67001357e-27] [-8.87661022e-10 -8.87661022e-10 8.67001357e-27] [-1.04306818e-09 -1.04306818e-09 1.01894992e-26] [ 1.04306818e-09 1.04306818e-09 -1.01855394e-26] [-1.04306818e-09 1.04306818e-09 -1.01942510e-26] [ 1.04306818e-09 -1.04306818e-09 1.01902912e-26] [-1.04306818e-09 -1.04306818e-09 1.01894992e-26] [ 1.04306818e-09 1.04306818e-09 -1.01815796e-26] [-1.04306818e-09 1.04306818e-09 -1.01966269e-26] [ 1.04306818e-09 -1.04306818e-09 1.01942510e-26] [ 9.30697006e-10 -2.21583830e-09 3.10636059e-10] [-9.30697006e-10 2.21583830e-09 3.10636059e-10] [-2.21583830e-09 -9.30697006e-10 -3.10636059e-10] [ 2.21583830e-09 9.30697006e-10 -3.10636059e-10] [ 9.30697006e-10 2.21583830e-09 3.10636059e-10] [-9.30697006e-10 -2.21583830e-09 3.10636059e-10] [-2.21583830e-09 9.30697006e-10 -3.10636059e-10] [ 2.21583830e-09 -9.30697006e-10 -3.10636059e-10] [ 9.30697006e-10 -2.21583830e-09 3.10636059e-10] [-9.30697006e-10 2.21583830e-09 3.10636059e-10] [-2.21583830e-09 -9.30697006e-10 -3.10636059e-10] [ 2.21583830e-09 9.30697006e-10 -3.10636059e-10] [ 9.30697006e-10 2.21583830e-09 3.10636059e-10] [-9.30697006e-10 -2.21583830e-09 3.10636059e-10] [-2.21583830e-09 9.30697006e-10 -3.10636059e-10] [ 2.21583830e-09 -9.30697006e-10 -3.10636059e-10] [-3.25527111e-09 -2.33059914e-10 5.83319298e-10] [ 3.25527111e-09 2.33059914e-10 5.83319298e-10] [-2.33059914e-10 3.25527111e-09 -5.83319298e-10] [ 2.33059914e-10 -3.25527111e-09 -5.83319298e-10] [-3.25527111e-09 2.33059914e-10 5.83319298e-10] [ 3.25527111e-09 -2.33059914e-10 5.83319298e-10] [-2.33059914e-10 -3.25527111e-09 -5.83319298e-10] [ 2.33059914e-10 3.25527111e-09 -5.83319298e-10] [-3.25527111e-09 -2.33059914e-10 5.83319298e-10] [ 3.25527111e-09 2.33059914e-10 5.83319298e-10] [-2.33059914e-10 3.25527111e-09 -5.83319298e-10] [ 2.33059914e-10 -3.25527111e-09 -5.83319298e-10] [-3.25527111e-09 2.33059914e-10 5.83319298e-10] [ 3.25527111e-09 -2.33059914e-10 5.83319298e-10] [-2.33059914e-10 -3.25527111e-09 -5.83319298e-10] [ 2.33059914e-10 3.25527111e-09 -5.83319298e-10]] stress = [-3.03096190e-11 -3.03096190e-11 -5.67387009e-11 2.21655152e-26 -1.40571277e-47 5.92366332e-63] energy per atom = -6.455043167484905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0