element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', 'z2', '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: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] 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 = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 16:18:10 -154.207542 2.542085 BFGS: 1 16:18:10 -154.930254 19.845427 BFGS: 2 16:18:10 -154.595696 4.193253 BFGS: 3 16:18:10 -155.444106 15.312788 BFGS: 4 16:18:10 -153.505415 31.178555 BFGS: 5 16:18:10 -156.268526 1.359016 BFGS: 6 16:18:11 -156.421182 4.058951 BFGS: 7 16:18:11 -156.512567 0.573183 BFGS: 8 16:18:12 -156.538792 0.664325 BFGS: 9 16:18:13 -156.609486 0.888175 BFGS: 10 16:18:13 -156.665804 0.376232 BFGS: 11 16:18:13 -156.688444 0.291600 BFGS: 12 16:18:14 -156.701226 0.421469 BFGS: 13 16:18:14 -156.713978 0.552175 BFGS: 14 16:18:14 -156.733537 0.474275 BFGS: 15 16:18:15 -156.747212 1.379437 BFGS: 16 16:18:15 -156.761628 0.971156 BFGS: 17 16:18:16 -156.761384 3.133395 BFGS: 18 16:18:16 -156.782103 0.188070 BFGS: 19 16:18:16 -156.788151 0.152567 BFGS: 20 16:18:17 -156.801670 0.830293 BFGS: 21 16:18:17 -156.808680 0.728855 BFGS: 22 16:18:18 -156.816328 0.093958 BFGS: 23 16:18:18 -156.818256 0.114820 BFGS: 24 16:18:18 -156.819148 0.126322 BFGS: 25 16:18:19 -156.819188 0.053847 BFGS: 26 16:18:19 -156.819160 0.027529 BFGS: 27 16:18:19 -156.819136 0.051490 BFGS: 28 16:18:20 -156.819107 0.101030 BFGS: 29 16:18:20 -156.819102 0.116073 BFGS: 30 16:18:20 -156.819151 0.078634 BFGS: 31 16:18:21 -156.819254 0.020294 BFGS: 32 16:18:21 -156.819409 0.059549 BFGS: 33 16:18:21 -156.819653 0.130754 BFGS: 34 16:18:22 -156.820016 0.187093 BFGS: 35 16:18:22 -156.820377 0.174538 BFGS: 36 16:18:22 -156.820517 0.081953 BFGS: 37 16:18:23 -156.820472 0.012942 BFGS: 38 16:18:23 -156.820406 0.033554 BFGS: 39 16:18:23 -156.820343 0.038018 BFGS: 40 16:18:23 -156.820319 0.019254 BFGS: 41 16:18:23 -156.820329 0.003557 BFGS: 42 16:18:24 -156.820336 0.000085 BFGS: 43 16:18:24 -156.820338 0.000043 BFGS: 44 16:18:24 -156.820338 0.000006 BFGS: 45 16:18:24 -156.820338 0.000001 BFGS: 46 16:18:24 -156.820338 0.000000 BFGS: 47 16:18:24 -156.820338 0.000000 Minimization converged after 47 steps. Maximum force component: 6.7499527411866345e-09 eV/Angstrom Maximum stress component: 3.0475486367086974e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.82361047 0.67638953 0.25 ] [0.17638953 0.32361047 0.25 ] [0.67638953 0.17638953 0.75 ] [0.32361047 0.82361047 0.75 ] [0. 0.5 0.96955808] [0.5 0. 0.03044192] [0.5 0. 0.46955808] [0. 0.5 0.53044192] [0.67901178 0.3461195 0.08453932] [0.32098822 0.6538805 0.08453932] [0.3461195 0.32098822 0.91546068] [0.6538805 0.67901178 0.91546068] [0.17901178 0.1538805 0.58453932] [0.82098822 0.8461195 0.58453932] [0.8461195 0.17901178 0.41546068] [0.1538805 0.82098822 0.41546068] [0.78959437 0.55439573 0.05869181] [0.21040563 0.44560427 0.05869181] [0.55439573 0.21040563 0.94130819] [0.44560427 0.78959437 0.94130819] [0.28959437 0.94560427 0.55869181] [0.71040563 0.05439573 0.55869181] [0.05439573 0.28959437 0.44130819] [0.94560427 0.71040563 0.44130819]] cellpar = Cell([[6.788138329978564, -1.3982780402296268e-35, 3.2613171613146767e-38], [9.375511208406807e-37, 6.788138329978563, 2.156435210063399e-18], [2.0425892816168774e-36, 2.227323773299523e-18, 7.132916897416125]]) forces = [[-2.45919748e-09 2.45919748e-09 7.81230402e-28] [ 2.45919748e-09 -2.45919748e-09 -7.81230402e-28] [ 2.45919748e-09 2.45919748e-09 7.81230402e-28] [-2.45919748e-09 -2.45919748e-09 -7.81230402e-28] [ 3.28680673e-46 3.57737628e-28 1.14778431e-09] [-3.28680673e-46 -3.58072309e-28 -1.14778431e-09] [ 3.28680673e-46 3.57737628e-28 1.14778431e-09] [-3.28680673e-46 -3.58406990e-28 -1.14778431e-09] [-2.26995180e-09 -3.23786756e-09 -3.65689427e-09] [ 2.26995180e-09 3.23786756e-09 -3.65689427e-09] [-3.23786756e-09 2.26995180e-09 3.65689427e-09] [ 3.23786756e-09 -2.26995180e-09 3.65689427e-09] [-2.26995180e-09 3.23786756e-09 -3.65689427e-09] [ 2.26995180e-09 -3.23786756e-09 -3.65689427e-09] [-3.23786756e-09 -2.26995180e-09 3.65689427e-09] [ 3.23786756e-09 2.26995180e-09 3.65689427e-09] [-6.07094773e-11 2.16925141e-09 -6.74995274e-09] [ 6.07094773e-11 -2.16925141e-09 -6.74995274e-09] [ 2.16925141e-09 6.07094773e-11 6.74995274e-09] [-2.16925141e-09 -6.07094773e-11 6.74995274e-09] [-6.07094773e-11 -2.16925141e-09 -6.74995274e-09] [ 6.07094773e-11 2.16925141e-09 -6.74995274e-09] [ 2.16925141e-09 -6.07094773e-11 6.74995274e-09] [-2.16925141e-09 6.07094773e-11 6.74995274e-09]] stress = [-3.04754864e-11 -3.04754864e-11 1.70834000e-11 -1.15201720e-27 -1.62923070e-32 6.81881948e-49] energy per atom = -6.438174114075337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0